Found 56 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196251
(CHEMBL3912312)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C144H221N47O31S2/c1-78(2)66-102(179-130(213)109(75-194)186-135(218)114(101-72-86-26-6-7-29-92(86)170-101)189-134(217)113-39-22-64-190(113)136(219)91(149)27-8-12-54-145)123(206)185-108(74-193)129(212)181-103(68-80-41-48-87(195)49-42-80)124(207)176-97(36-20-62-167-143(158)159)121(204)184-107(73-192)128(211)169-79(3)115(198)162-57-15-11-32-100(138(221)222)178-131(214)110-76-223-224-77-111(188-127(210)106(71-83-40-47-84-24-4-5-25-85(84)67-83)180-120(203)94(33-17-59-164-140(152)153)171-116(199)90(148)28-16-58-163-139(150)151)132(215)182-104(69-81-43-50-88(196)51-44-81)125(208)174-95(34-18-60-165-141(154)155)117(200)172-93(30-9-13-55-146)119(202)177-99(31-10-14-56-147)137(220)191-65-23-38-112(191)133(216)183-105(70-82-45-52-89(197)53-46-82)126(209)175-96(35-19-61-166-142(156)157)118(201)173-98(122(205)187-110)37-21-63-168-144(160)161/h4-7,24-26,29,40-53,67,72,78-79,90-91,93-100,102-114,170,192-197H,8-23,27-28,30-39,54-66,68-71,73-77,145-149H2,1-3H3,(H,162,198)(H,169,211)(H,171,199)(H,172,200)(H,173,201)(H,174,208)(H,175,209)(H,176,207)(H,177,202)(H,178,214)(H,179,213)(H,180,203)(H,181,212)(H,182,215)(H,183,216)(H,184,204)(H,185,206)(H,186,218)(H,187,205)(H,188,210)(H,189,217)(H,221,222)(H4,150,151,163)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)/t79-,90-,91-,93-,94-,95-,96-,97-,98-,99+,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196240
(CHEMBL3896146)Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H222N46O30S2/c1-75(2)65-98(174-111(192)78(6)165-130(211)109(76(3)4)183-129(210)108-38-23-63-184(108)131(212)89(144)27-9-13-53-140)119(200)180-104(72-187)125(206)176-99(67-79-40-47-85(188)48-41-79)120(201)171-94(35-21-61-162-138(153)154)117(198)179-103(71-186)124(205)164-77(5)110(191)157-56-16-12-31-97(133(214)215)173-126(207)105-73-216-217-74-106(182-123(204)102(70-82-39-46-83-25-7-8-26-84(83)66-82)175-116(197)91(32-18-58-159-135(147)148)166-112(193)88(143)28-17-57-158-134(145)146)127(208)177-100(68-80-42-49-86(189)50-43-80)121(202)169-92(33-19-59-160-136(149)150)113(194)167-90(29-10-14-54-141)115(196)172-96(30-11-15-55-142)132(213)185-64-24-37-107(185)128(209)178-101(69-81-44-51-87(190)52-45-81)122(203)170-93(34-20-60-161-137(151)152)114(195)168-95(118(199)181-105)36-22-62-163-139(155)156/h7-8,25-26,39-52,66,75-78,88-109,186-190H,9-24,27-38,53-65,67-74,140-144H2,1-6H3,(H,157,191)(H,164,205)(H,165,211)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,207)(H,174,192)(H,175,197)(H,176,206)(H,177,208)(H,178,209)(H,179,198)(H,180,200)(H,181,199)(H,182,204)(H,183,210)(H,214,215)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,78-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196275
(CHEMBL3930215)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C\C=C\c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C145H224N46O31S2/c1-81(2)70-104(180-131(213)110(77-193)186-122(204)96(36-17-28-83-26-5-4-6-27-83)177-135(217)114-42-24-68-190(114)137(219)94(150)31-9-13-58-146)125(207)187-111(78-194)132(214)182-105(72-84-45-52-90(195)53-46-84)126(208)176-100(40-22-66-168-144(159)160)123(205)185-109(76-192)130(212)170-82(3)116(198)163-61-16-12-35-103(139(221)222)179-133(215)112-79-223-224-80-113(189-129(211)108(75-87-44-51-88-29-7-8-30-89(88)71-87)181-121(203)97(37-19-63-165-141(153)154)171-117(199)93(149)32-18-62-164-140(151)152)134(216)183-106(73-85-47-54-91(196)55-48-85)127(209)174-98(38-20-64-166-142(155)156)118(200)172-95(33-10-14-59-147)120(202)178-102(34-11-15-60-148)138(220)191-69-25-43-115(191)136(218)184-107(74-86-49-56-92(197)57-50-86)128(210)175-99(39-21-65-167-143(157)158)119(201)173-101(124(206)188-112)41-23-67-169-145(161)162/h4-8,17,26-30,44-57,71,81-82,93-115,192-197H,9-16,18-25,31-43,58-70,72-80,146-150H2,1-3H3,(H,163,198)(H,170,212)(H,171,199)(H,172,200)(H,173,201)(H,174,209)(H,175,210)(H,176,208)(H,177,217)(H,178,202)(H,179,215)(H,180,213)(H,181,203)(H,182,214)(H,183,216)(H,184,218)(H,185,205)(H,186,204)(H,187,207)(H,188,206)(H,189,211)(H,221,222)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)(H4,159,160,168)(H4,161,162,169)/b28-17+/t82-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196255
(CHEMBL3955461)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C146H226N46O31S2/c1-80(2)69-103(180-132(214)110(77-195)187-137(219)115(81(3)4)190-136(218)114-42-25-67-191(114)138(220)94(151)31-11-15-57-147)125(207)186-109(76-194)131(213)182-104(71-83-43-51-89(52-44-83)116(198)88-28-7-6-8-29-88)126(208)177-99(39-23-65-169-145(160)161)123(205)185-108(75-193)130(212)171-82(5)117(199)164-60-18-14-35-102(140(222)223)179-133(215)111-78-224-225-79-112(189-129(211)107(74-86-45-50-87-27-9-10-30-90(87)70-86)181-122(204)96(36-20-62-166-142(154)155)172-118(200)93(150)32-19-61-165-141(152)153)134(216)183-105(72-84-46-53-91(196)54-47-84)127(209)175-97(37-21-63-167-143(156)157)119(201)173-95(33-12-16-58-148)121(203)178-101(34-13-17-59-149)139(221)192-68-26-41-113(192)135(217)184-106(73-85-48-55-92(197)56-49-85)128(210)176-98(38-22-64-168-144(158)159)120(202)174-100(124(206)188-111)40-24-66-170-146(162)163/h6-10,27-30,43-56,70,80-82,93-115,193-197H,11-26,31-42,57-69,71-79,147-151H2,1-5H3,(H,164,199)(H,171,212)(H,172,200)(H,173,201)(H,174,202)(H,175,209)(H,176,210)(H,177,208)(H,178,203)(H,179,215)(H,180,214)(H,181,204)(H,182,213)(H,183,216)(H,184,217)(H,185,205)(H,186,207)(H,187,219)(H,188,206)(H,189,211)(H,190,218)(H,222,223)(H4,152,153,165)(H4,154,155,166)(H4,156,157,167)(H4,158,159,168)(H4,160,161,169)(H4,162,163,170)/t82-,93-,94-,95-,96-,97-,98-,99-,100-,101+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196241
(CHEMBL3902240)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc2cc3ccccc3cc2c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C151H226N46O31S2/c1-83(2)68-109(185-137(219)116(79-199)193-134(216)114(75-89-41-49-94-76-92-26-6-7-27-93(92)77-95(94)70-89)190-141(223)120-38-22-66-196(120)143(225)100(156)28-8-12-56-152)130(212)192-117(80-200)138(220)187-110(71-85-42-50-96(201)51-43-85)131(213)182-105(36-20-64-174-150(165)166)128(210)191-115(78-198)136(218)176-84(3)122(204)169-59-15-11-32-108(145(227)228)184-139(221)118-81-229-230-82-119(195-135(217)113(74-88-40-48-90-24-4-5-25-91(90)69-88)186-127(209)102(33-17-61-171-147(159)160)177-123(205)99(155)29-16-60-170-146(157)158)140(222)188-111(72-86-44-52-97(202)53-45-86)132(214)180-103(34-18-62-172-148(161)162)124(206)178-101(30-9-13-57-153)126(208)183-107(31-10-14-58-154)144(226)197-67-23-39-121(197)142(224)189-112(73-87-46-54-98(203)55-47-87)133(215)181-104(35-19-63-173-149(163)164)125(207)179-106(129(211)194-118)37-21-65-175-151(167)168/h4-7,24-27,40-55,69-70,76-77,83-84,99-121,198-203H,8-23,28-39,56-68,71-75,78-82,152-156H2,1-3H3,(H,169,204)(H,176,218)(H,177,205)(H,178,206)(H,179,207)(H,180,214)(H,181,215)(H,182,213)(H,183,208)(H,184,221)(H,185,219)(H,186,209)(H,187,220)(H,188,222)(H,189,224)(H,190,223)(H,191,210)(H,192,212)(H,193,216)(H,194,211)(H,195,217)(H,227,228)(H4,157,158,170)(H4,159,160,171)(H4,161,162,172)(H4,163,164,173)(H4,165,166,174)(H4,167,168,175)/t84-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196239
(CHEMBL3924163)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C137H218N46O31S2/c1-74(2)63-96(172-123(205)102(70-185)177-109(191)76(4)163-127(209)106-35-21-61-182(106)129(211)87(142)25-7-11-51-138)117(199)179-103(71-186)124(206)174-97(65-77-38-45-83(187)46-39-77)118(200)169-92(33-19-59-160-136(151)152)115(197)178-101(69-184)122(204)162-75(3)108(190)155-54-14-10-29-95(131(213)214)171-125(207)104-72-215-216-73-105(181-121(203)100(68-80-37-44-81-23-5-6-24-82(81)64-80)173-114(196)89(30-16-56-157-133(145)146)164-110(192)86(141)26-15-55-156-132(143)144)126(208)175-98(66-78-40-47-84(188)48-41-78)119(201)167-90(31-17-57-158-134(147)148)111(193)165-88(27-8-12-52-139)113(195)170-94(28-9-13-53-140)130(212)183-62-22-36-107(183)128(210)176-99(67-79-42-49-85(189)50-43-79)120(202)168-91(32-18-58-159-135(149)150)112(194)166-93(116(198)180-104)34-20-60-161-137(153)154/h5-6,23-24,37-50,64,74-76,86-107,184-189H,7-22,25-36,51-63,65-73,138-142H2,1-4H3,(H,155,190)(H,162,204)(H,163,209)(H,164,192)(H,165,193)(H,166,194)(H,167,201)(H,168,202)(H,169,200)(H,170,195)(H,171,207)(H,172,205)(H,173,196)(H,174,206)(H,175,208)(H,176,210)(H,177,191)(H,178,197)(H,179,199)(H,180,198)(H,181,203)(H,213,214)(H4,143,144,156)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)/t75-,76-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 56 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196257
(CHEMBL3903301)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C150H226N46O32S2/c1-83(2)71-107(184-136(219)114(79-198)192-133(216)111(73-85-41-51-92(52-42-85)120(203)91-26-5-4-6-27-91)189-140(223)118-39-23-69-195(118)142(225)98(155)29-9-13-59-151)129(212)191-115(80-199)137(220)186-108(74-86-44-53-94(200)54-45-86)130(213)181-103(37-21-67-173-149(164)165)127(210)190-113(78-197)135(218)175-84(3)121(204)168-62-16-12-33-106(144(227)228)183-138(221)116-81-229-230-82-117(194-134(217)112(77-89-43-50-90-25-7-8-28-93(90)72-89)185-126(209)100(34-18-64-170-146(158)159)176-122(205)97(154)30-17-63-169-145(156)157)139(222)187-109(75-87-46-55-95(201)56-47-87)131(214)179-101(35-19-65-171-147(160)161)123(206)177-99(31-10-14-60-152)125(208)182-105(32-11-15-61-153)143(226)196-70-24-40-119(196)141(224)188-110(76-88-48-57-96(202)58-49-88)132(215)180-102(36-20-66-172-148(162)163)124(207)178-104(128(211)193-116)38-22-68-174-150(166)167/h4-8,25-28,41-58,72,83-84,97-119,197-202H,9-24,29-40,59-71,73-82,151-155H2,1-3H3,(H,168,204)(H,175,218)(H,176,205)(H,177,206)(H,178,207)(H,179,214)(H,180,215)(H,181,213)(H,182,208)(H,183,221)(H,184,219)(H,185,209)(H,186,220)(H,187,222)(H,188,224)(H,189,223)(H,190,210)(H,191,212)(H,192,216)(H,193,211)(H,194,217)(H,227,228)(H4,156,157,169)(H4,158,159,170)(H4,160,161,171)(H4,162,163,172)(H4,164,165,173)(H4,166,167,174)/t84-,97-,98-,99-,100-,101-,102-,103-,104-,105+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196263
(CHEMBL3974242)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C147H224N46O31S2/c1-81(2)68-105(181-133(215)112(77-195)189-130(212)110(75-87-41-49-89-25-5-7-27-91(89)70-87)186-137(219)116-38-22-66-192(116)139(221)96(152)28-8-12-56-148)126(208)188-113(78-196)134(216)183-106(71-83-42-50-92(197)51-43-83)127(209)178-101(36-20-64-170-146(161)162)124(206)187-111(76-194)132(214)172-82(3)118(200)165-59-15-11-32-104(141(223)224)180-135(217)114-79-225-226-80-115(191-131(213)109(74-86-40-48-88-24-4-6-26-90(88)69-86)182-123(205)98(33-17-61-167-143(155)156)173-119(201)95(151)29-16-60-166-142(153)154)136(218)184-107(72-84-44-52-93(198)53-45-84)128(210)176-99(34-18-62-168-144(157)158)120(202)174-97(30-9-13-57-149)122(204)179-103(31-10-14-58-150)140(222)193-67-23-39-117(193)138(220)185-108(73-85-46-54-94(199)55-47-85)129(211)177-100(35-19-63-169-145(159)160)121(203)175-102(125(207)190-114)37-21-65-171-147(163)164/h4-7,24-27,40-55,69-70,81-82,95-117,194-199H,8-23,28-39,56-68,71-80,148-152H2,1-3H3,(H,165,200)(H,172,214)(H,173,201)(H,174,202)(H,175,203)(H,176,210)(H,177,211)(H,178,209)(H,179,204)(H,180,217)(H,181,215)(H,182,205)(H,183,216)(H,184,218)(H,185,220)(H,186,219)(H,187,206)(H,188,208)(H,189,212)(H,190,207)(H,191,213)(H,223,224)(H4,153,154,166)(H4,155,156,167)(H4,157,158,168)(H4,159,160,169)(H4,161,162,170)(H4,163,164,171)/t82-,95-,96-,97-,98-,99-,100-,101-,102-,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 64 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196262
(CHEMBL3978794)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H222N46O30S2/c1-76(2)65-97(173-125(206)104(73-188)180-130(211)109(77(3)4)183-129(210)108-42-25-63-184(108)131(212)88(144)31-11-15-53-140)118(199)179-103(72-187)124(205)175-98(67-79-27-7-6-8-28-79)119(200)170-93(39-23-61-162-138(153)154)116(197)178-102(71-186)123(204)164-78(5)110(191)157-56-18-14-35-96(133(214)215)172-126(207)105-74-216-217-75-106(182-122(203)101(70-82-43-48-83-29-9-10-30-84(83)66-82)174-115(196)90(36-20-58-159-135(147)148)165-111(192)87(143)32-19-57-158-134(145)146)127(208)176-99(68-80-44-49-85(189)50-45-80)120(201)168-91(37-21-59-160-136(149)150)112(193)166-89(33-12-16-54-141)114(195)171-95(34-13-17-55-142)132(213)185-64-26-41-107(185)128(209)177-100(69-81-46-51-86(190)52-47-81)121(202)169-92(38-22-60-161-137(151)152)113(194)167-94(117(198)181-105)40-24-62-163-139(155)156/h6-10,27-30,43-52,66,76-78,87-109,186-190H,11-26,31-42,53-65,67-75,140-144H2,1-5H3,(H,157,191)(H,164,204)(H,165,192)(H,166,193)(H,167,194)(H,168,201)(H,169,202)(H,170,200)(H,171,195)(H,172,207)(H,173,206)(H,174,196)(H,175,205)(H,176,208)(H,177,209)(H,178,197)(H,179,199)(H,180,211)(H,181,198)(H,182,203)(H,183,210)(H,214,215)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t78-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 69 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196256
(CHEMBL3970509)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H221IN46O30S2/c1-75(2)64-97(174-125(207)104(72-189)181-130(212)109(76(3)4)184-129(211)108-37-22-62-185(108)131(213)88(145)26-8-12-52-141)118(200)180-103(71-188)124(206)176-98(66-78-39-46-84(140)47-40-78)119(201)171-93(34-20-60-163-138(154)155)116(198)179-102(70-187)123(205)165-77(5)110(192)158-55-15-11-30-96(133(215)216)173-126(208)105-73-217-218-74-106(183-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)175-115(197)90(31-17-57-160-135(148)149)166-111(193)87(144)27-16-56-159-134(146)147)127(209)177-99(67-79-41-48-85(190)49-42-79)120(202)169-91(32-18-58-161-136(150)151)112(194)167-89(28-9-13-53-142)114(196)172-95(29-10-14-54-143)132(214)186-63-23-36-107(186)128(210)178-100(68-80-43-50-86(191)51-44-80)121(203)170-92(33-19-59-162-137(152)153)113(195)168-94(117(199)182-105)35-21-61-164-139(156)157/h6-7,24-25,38-51,65,75-77,87-109,187-191H,8-23,26-37,52-64,66-74,141-145H2,1-5H3,(H,158,192)(H,165,205)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,208)(H,174,207)(H,175,197)(H,176,206)(H,177,209)(H,178,210)(H,179,198)(H,180,200)(H,181,212)(H,182,199)(H,183,204)(H,184,211)(H,215,216)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 73 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196242
(CHEMBL3940962)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H221FN46O30S2/c1-75(2)64-97(174-125(207)104(72-189)181-130(212)109(76(3)4)184-129(211)108-37-22-62-185(108)131(213)88(145)26-8-12-52-141)118(200)180-103(71-188)124(206)176-98(66-78-39-46-84(140)47-40-78)119(201)171-93(34-20-60-163-138(154)155)116(198)179-102(70-187)123(205)165-77(5)110(192)158-55-15-11-30-96(133(215)216)173-126(208)105-73-217-218-74-106(183-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)175-115(197)90(31-17-57-160-135(148)149)166-111(193)87(144)27-16-56-159-134(146)147)127(209)177-99(67-79-41-48-85(190)49-42-79)120(202)169-91(32-18-58-161-136(150)151)112(194)167-89(28-9-13-53-142)114(196)172-95(29-10-14-54-143)132(214)186-63-23-36-107(186)128(210)178-100(68-80-43-50-86(191)51-44-80)121(203)170-92(33-19-59-162-137(152)153)113(195)168-94(117(199)182-105)35-21-61-164-139(156)157/h6-7,24-25,38-51,65,75-77,87-109,187-191H,8-23,26-37,52-64,66-74,141-145H2,1-5H3,(H,158,192)(H,165,205)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,208)(H,174,207)(H,175,197)(H,176,206)(H,177,209)(H,178,210)(H,179,198)(H,180,200)(H,181,212)(H,182,199)(H,183,204)(H,184,211)(H,215,216)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 78 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196276
(CHEMBL3982241)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C140H224N46O31S2/c1-76(2)65-97(174-125(208)104(73-189)181-130(213)109(140(4,5)6)184-129(212)108-38-23-63-185(108)131(214)88(145)27-9-13-53-141)118(201)180-103(72-188)124(207)176-98(67-78-40-47-84(190)48-41-78)119(202)171-93(35-21-61-163-138(154)155)116(199)179-102(71-187)123(206)165-77(3)110(193)158-56-16-12-31-96(133(216)217)173-126(209)105-74-218-219-75-106(183-122(205)101(70-81-39-46-82-25-7-8-26-83(82)66-81)175-115(198)90(32-18-58-160-135(148)149)166-111(194)87(144)28-17-57-159-134(146)147)127(210)177-99(68-79-42-49-85(191)50-43-79)120(203)169-91(33-19-59-161-136(150)151)112(195)167-89(29-10-14-54-142)114(197)172-95(30-11-15-55-143)132(215)186-64-24-37-107(186)128(211)178-100(69-80-44-51-86(192)52-45-80)121(204)170-92(34-20-60-162-137(152)153)113(196)168-94(117(200)182-105)36-22-62-164-139(156)157/h7-8,25-26,39-52,66,76-77,87-109,187-192H,9-24,27-38,53-65,67-75,141-145H2,1-6H3,(H,158,193)(H,165,206)(H,166,194)(H,167,195)(H,168,196)(H,169,203)(H,170,204)(H,171,202)(H,172,197)(H,173,209)(H,174,208)(H,175,198)(H,176,207)(H,177,210)(H,178,211)(H,179,199)(H,180,201)(H,181,213)(H,182,200)(H,183,205)(H,184,212)(H,216,217)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 84 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196269
(CHEMBL3976727)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H222N46O31S2/c1-75(2)64-97(173-125(207)104(72-188)180-130(212)109(76(3)4)183-129(211)108-37-22-62-184(108)131(213)88(144)26-8-12-52-140)118(200)179-103(71-187)124(206)175-98(66-78-39-46-84(189)47-40-78)119(201)170-93(34-20-60-162-138(153)154)116(198)178-102(70-186)123(205)164-77(5)110(192)157-55-15-11-30-96(133(215)216)172-126(208)105-73-217-218-74-106(182-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)174-115(197)90(31-17-57-159-135(147)148)165-111(193)87(143)27-16-56-158-134(145)146)127(209)176-99(67-79-41-48-85(190)49-42-79)120(202)168-91(32-18-58-160-136(149)150)112(194)166-89(28-9-13-53-141)114(196)171-95(29-10-14-54-142)132(214)185-63-23-36-107(185)128(210)177-100(68-80-43-50-86(191)51-44-80)121(203)169-92(33-19-59-161-137(151)152)113(195)167-94(117(199)181-105)35-21-61-163-139(155)156/h6-7,24-25,38-51,65,75-77,87-109,186-191H,8-23,26-37,52-64,66-74,140-144H2,1-5H3,(H,157,192)(H,164,205)(H,165,193)(H,166,194)(H,167,195)(H,168,202)(H,169,203)(H,170,201)(H,171,196)(H,172,208)(H,173,207)(H,174,197)(H,175,206)(H,176,209)(H,177,210)(H,178,198)(H,179,200)(H,180,212)(H,181,199)(H,182,204)(H,183,211)(H,215,216)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 84 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196261
(CHEMBL3959440)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cc2cccc3ccc4cccc1c4c23)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C153H226N46O31S2/c1-83(2)70-109(187-139(221)116(79-201)195-137(219)114(192-143(225)120-40-22-68-198(120)145(227)100(158)30-6-10-58-154)77-94-76-93-28-14-26-90-50-51-91-27-15-29-98(94)123(91)122(90)93)132(214)194-117(80-202)140(222)189-110(72-85-43-52-95(203)53-44-85)133(215)184-105(38-20-66-176-152(167)168)130(212)193-115(78-200)138(220)178-84(3)124(206)171-61-13-9-34-108(147(229)230)186-141(223)118-81-231-232-82-119(197-136(218)113(75-88-42-49-89-24-4-5-25-92(89)71-88)188-129(211)102(35-17-63-173-149(161)162)179-125(207)99(157)31-16-62-172-148(159)160)142(224)190-111(73-86-45-54-96(204)55-46-86)134(216)182-103(36-18-64-174-150(163)164)126(208)180-101(32-7-11-59-155)128(210)185-107(33-8-12-60-156)146(228)199-69-23-41-121(199)144(226)191-112(74-87-47-56-97(205)57-48-87)135(217)183-104(37-19-65-175-151(165)166)127(209)181-106(131(213)196-118)39-21-67-177-153(169)170/h4-5,14-15,24-29,42-57,71,76,83-84,99-121,200-205H,6-13,16-23,30-41,58-70,72-75,77-82,154-158H2,1-3H3,(H,171,206)(H,178,220)(H,179,207)(H,180,208)(H,181,209)(H,182,216)(H,183,217)(H,184,215)(H,185,210)(H,186,223)(H,187,221)(H,188,211)(H,189,222)(H,190,224)(H,191,226)(H,192,225)(H,193,212)(H,194,214)(H,195,219)(H,196,213)(H,197,218)(H,229,230)(H4,159,160,172)(H4,161,162,173)(H4,163,164,174)(H4,165,166,175)(H4,167,168,176)(H4,169,170,177)/t84-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196278
(CHEMBL3949729)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H223N47O30S2/c1-75(2)64-97(174-125(207)104(72-189)181-130(212)109(76(3)4)184-129(211)108-37-22-62-185(108)131(213)88(145)26-8-12-52-140)118(200)180-103(71-188)124(206)176-98(66-78-39-46-84(143)47-40-78)119(201)171-93(34-20-60-163-138(154)155)116(198)179-102(70-187)123(205)165-77(5)110(192)158-55-15-11-30-96(133(215)216)173-126(208)105-73-217-218-74-106(183-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)175-115(197)90(31-17-57-160-135(148)149)166-111(193)87(144)27-16-56-159-134(146)147)127(209)177-99(67-79-41-48-85(190)49-42-79)120(202)169-91(32-18-58-161-136(150)151)112(194)167-89(28-9-13-53-141)114(196)172-95(29-10-14-54-142)132(214)186-63-23-36-107(186)128(210)178-100(68-80-43-50-86(191)51-44-80)121(203)170-92(33-19-59-162-137(152)153)113(195)168-94(117(199)182-105)35-21-61-164-139(156)157/h6-7,24-25,38-51,65,75-77,87-109,187-191H,8-23,26-37,52-64,66-74,140-145H2,1-5H3,(H,158,192)(H,165,205)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,208)(H,174,207)(H,175,197)(H,176,206)(H,177,209)(H,178,210)(H,179,198)(H,180,200)(H,181,212)(H,182,199)(H,183,204)(H,184,211)(H,215,216)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 94 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196254
(CHEMBL3954553)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C128H203N43O29S2/c1-68(2)57-89(161-116(193)96(65-174)168-120(197)100(132)69(3)4)109(186)167-95(64-173)115(192)163-90(59-71-34-41-77(175)42-35-71)110(187)158-85(30-18-54-150-127(141)142)107(184)166-94(63-172)114(191)152-70(5)101(178)145-49-13-10-26-88(122(199)200)160-117(194)97-66-201-202-67-98(170-113(190)93(62-74-33-40-75-21-6-7-22-76(75)58-74)162-106(183)82(27-15-51-147-124(135)136)153-102(179)80(131)23-14-50-146-123(133)134)118(195)164-91(60-72-36-43-78(176)44-37-72)111(188)156-83(28-16-52-148-125(137)138)103(180)154-81(24-8-11-47-129)105(182)159-87(25-9-12-48-130)121(198)171-56-20-32-99(171)119(196)165-92(61-73-38-45-79(177)46-39-73)112(189)157-84(29-17-53-149-126(139)140)104(181)155-86(108(185)169-97)31-19-55-151-128(143)144/h6-7,21-22,33-46,58,68-70,80-100,172-177H,8-20,23-32,47-57,59-67,129-132H2,1-5H3,(H,145,178)(H,152,191)(H,153,179)(H,154,180)(H,155,181)(H,156,188)(H,157,189)(H,158,187)(H,159,182)(H,160,194)(H,161,193)(H,162,183)(H,163,192)(H,164,195)(H,165,196)(H,166,184)(H,167,186)(H,168,197)(H,169,185)(H,170,190)(H,199,200)(H4,133,134,146)(H4,135,136,147)(H4,137,138,148)(H4,139,140,149)(H4,141,142,150)(H4,143,144,151)/t70-,80-,81-,82-,83-,84-,85-,86-,87+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 95 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196258
(CHEMBL3924080)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C146H228N46O31S2/c1-81(2)69-104(180-132(213)111(77-195)187-137(218)116(82(3)4)190-136(217)115-42-25-67-191(115)138(219)95(151)31-11-15-57-147)125(206)186-110(76-194)131(212)182-105(73-86-48-55-93(56-49-86)223-78-87-27-7-6-8-28-87)126(207)177-100(39-23-65-169-145(160)161)123(204)185-109(75-193)130(211)171-83(5)117(198)164-60-18-14-35-103(140(221)222)179-133(214)112-79-224-225-80-113(189-129(210)108(74-88-43-50-89-29-9-10-30-90(89)70-88)181-122(203)97(36-20-62-166-142(154)155)172-118(199)94(150)32-19-61-165-141(152)153)134(215)183-106(71-84-44-51-91(196)52-45-84)127(208)175-98(37-21-63-167-143(156)157)119(200)173-96(33-12-16-58-148)121(202)178-102(34-13-17-59-149)139(220)192-68-26-41-114(192)135(216)184-107(72-85-46-53-92(197)54-47-85)128(209)176-99(38-22-64-168-144(158)159)120(201)174-101(124(205)188-112)40-24-66-170-146(162)163/h6-10,27-30,43-56,70,81-83,94-116,193-197H,11-26,31-42,57-69,71-80,147-151H2,1-5H3,(H,164,198)(H,171,211)(H,172,199)(H,173,200)(H,174,201)(H,175,208)(H,176,209)(H,177,207)(H,178,202)(H,179,214)(H,180,213)(H,181,203)(H,182,212)(H,183,215)(H,184,216)(H,185,204)(H,186,206)(H,187,218)(H,188,205)(H,189,210)(H,190,217)(H,221,222)(H4,152,153,165)(H4,154,155,166)(H4,156,157,167)(H4,158,159,168)(H4,160,161,169)(H4,162,163,170)/t83-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 102 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196244
(CHEMBL3896065)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H221N47O32S2/c1-75(2)64-97(173-125(207)104(72-189)180-130(212)109(76(3)4)183-129(211)108-37-22-62-184(108)131(213)88(144)26-8-12-52-140)118(200)179-103(71-188)124(206)175-98(66-78-39-46-84(47-40-78)186(217)218)119(201)170-93(34-20-60-162-138(153)154)116(198)178-102(70-187)123(205)164-77(5)110(192)157-55-15-11-30-96(133(215)216)172-126(208)105-73-219-220-74-106(182-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)174-115(197)90(31-17-57-159-135(147)148)165-111(193)87(143)27-16-56-158-134(145)146)127(209)176-99(67-79-41-48-85(190)49-42-79)120(202)168-91(32-18-58-160-136(149)150)112(194)166-89(28-9-13-53-141)114(196)171-95(29-10-14-54-142)132(214)185-63-23-36-107(185)128(210)177-100(68-80-43-50-86(191)51-44-80)121(203)169-92(33-19-59-161-137(151)152)113(195)167-94(117(199)181-105)35-21-61-163-139(155)156/h6-7,24-25,38-51,65,75-77,87-109,187-191H,8-23,26-37,52-64,66-74,140-144H2,1-5H3,(H,157,192)(H,164,205)(H,165,193)(H,166,194)(H,167,195)(H,168,202)(H,169,203)(H,170,201)(H,171,196)(H,172,208)(H,173,207)(H,174,197)(H,175,206)(H,176,209)(H,177,210)(H,178,198)(H,179,200)(H,180,212)(H,181,199)(H,182,204)(H,183,211)(H,215,216)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 109 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196243
(CHEMBL3923006)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C147H221N41O32S2/c1-86(2)75-108(177-134(208)114(82-189)184-132(206)112(78-87-38-48-94(49-39-87)121(195)93-24-4-3-5-25-93)182-138(212)118-36-21-67-187(118)140(214)100(152)27-8-12-57-148)129(203)183-115(83-190)135(209)178-109(77-88-41-50-96(191)51-42-88)123(197)164-66-70-219-72-74-220-73-71-218-69-56-120(194)163-60-15-11-31-107(142(216)217)176-136(210)116-84-221-222-85-117(186-133(207)113(81-91-40-47-92-23-6-7-26-95(92)76-91)179-127(201)102(32-17-62-166-144(155)156)170-122(196)99(151)28-16-61-165-143(153)154)137(211)180-110(79-89-43-52-97(192)53-44-89)130(204)173-103(33-18-63-167-145(157)158)124(198)171-101(29-9-13-58-149)126(200)175-106(30-10-14-59-150)141(215)188-68-22-37-119(188)139(213)181-111(80-90-45-54-98(193)55-46-90)131(205)174-104(34-19-64-168-146(159)160)125(199)172-105(128(202)185-116)35-20-65-169-147(161)162/h3-7,23-26,38-55,76,86,99-119,189-193H,8-22,27-37,56-75,77-85,148-152H2,1-2H3,(H,163,194)(H,164,197)(H,170,196)(H,171,198)(H,172,199)(H,173,204)(H,174,205)(H,175,200)(H,176,210)(H,177,208)(H,178,209)(H,179,201)(H,180,211)(H,181,213)(H,182,212)(H,183,203)(H,184,206)(H,185,202)(H,186,207)(H,216,217)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)(H4,159,160,168)(H4,161,162,169)/t99-,100-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 112 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196264
(CHEMBL3983197)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C140H224N46O31S2/c1-76(2)65-98(174-126(208)105(73-189)181-130(212)110(77(3)4)184(6)133(215)109-38-24-64-186(109)131(213)89(145)27-9-13-53-141)119(201)180-104(72-188)125(207)176-99(67-79-40-47-85(190)48-41-79)120(202)171-94(35-21-61-163-139(154)155)117(199)179-103(71-187)124(206)165-78(5)111(193)158-56-16-12-31-97(134(216)217)173-127(209)106-74-218-219-75-107(183-123(205)102(70-82-39-46-83-25-7-8-26-84(83)66-82)175-116(198)91(32-18-58-160-136(148)149)166-112(194)88(144)28-17-57-159-135(146)147)128(210)177-100(68-80-42-49-86(191)50-43-80)121(203)169-92(33-19-59-161-137(150)151)113(195)167-90(29-10-14-54-142)115(197)172-96(30-11-15-55-143)132(214)185-63-23-37-108(185)129(211)178-101(69-81-44-51-87(192)52-45-81)122(204)170-93(34-20-60-162-138(152)153)114(196)168-95(118(200)182-106)36-22-62-164-140(156)157/h7-8,25-26,39-52,66,76-78,88-110,187-192H,9-24,27-38,53-65,67-75,141-145H2,1-6H3,(H,158,193)(H,165,206)(H,166,194)(H,167,195)(H,168,196)(H,169,203)(H,170,204)(H,171,202)(H,172,197)(H,173,209)(H,174,208)(H,175,198)(H,176,207)(H,177,210)(H,178,211)(H,179,199)(H,180,201)(H,181,212)(H,182,200)(H,183,205)(H,216,217)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t78-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 127 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196274
(CHEMBL3912645)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H222N46O30S2/c1-75(2)65-98(174-125(206)104(72-187)180-130(211)109(76(3)4)183-129(210)108-38-23-63-184(108)131(212)89(144)27-9-13-53-140)119(200)179-103(71-186)124(205)176-99(67-79-40-47-85(188)48-41-79)120(201)169-91(32-18-58-159-135(147)148)113(194)165-78(6)111(192)164-77(5)110(191)157-56-16-12-31-97(133(214)215)173-126(207)105-73-216-217-74-106(182-123(204)102(70-82-39-46-83-25-7-8-26-84(83)66-82)175-117(198)92(33-19-59-160-136(149)150)166-112(193)88(143)28-17-57-158-134(145)146)127(208)177-100(68-80-42-49-86(189)50-43-80)121(202)170-93(34-20-60-161-137(151)152)114(195)167-90(29-10-14-54-141)116(197)172-96(30-11-15-55-142)132(213)185-64-24-37-107(185)128(209)178-101(69-81-44-51-87(190)52-45-81)122(203)171-94(35-21-61-162-138(153)154)115(196)168-95(118(199)181-105)36-22-62-163-139(155)156/h7-8,25-26,39-52,66,75-78,88-109,186-190H,9-24,27-38,53-65,67-74,140-144H2,1-6H3,(H,157,191)(H,164,192)(H,165,194)(H,166,193)(H,167,195)(H,168,196)(H,169,201)(H,170,202)(H,171,203)(H,172,197)(H,173,207)(H,174,206)(H,175,198)(H,176,205)(H,177,208)(H,178,209)(H,179,200)(H,180,211)(H,181,199)(H,182,204)(H,183,210)(H,214,215)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,78-,88-,89-,90-,91-,92-,93-,94?,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 137 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196277
(CHEMBL3963508)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C1(Cc2ccccc2C1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C144H224N46O31S2/c1-78(2)65-102(178-130(213)109(75-193)185-134(217)113(79(3)4)188-137(221)144(71-87-27-8-9-28-88(87)72-144)189-116(199)93(149)29-10-14-54-145)123(206)184-108(74-192)129(212)180-103(67-81-41-48-89(194)49-42-81)124(207)175-98(37-22-62-167-142(158)159)121(204)183-107(73-191)128(211)169-80(5)114(197)162-57-17-13-33-101(136(219)220)177-131(214)110-76-222-223-77-111(187-127(210)106(70-84-40-47-85-25-6-7-26-86(85)66-84)179-120(203)95(34-19-59-164-139(152)153)170-115(198)92(148)30-18-58-163-138(150)151)132(215)181-104(68-82-43-50-90(195)51-44-82)125(208)173-96(35-20-60-165-140(154)155)117(200)171-94(31-11-15-55-146)119(202)176-100(32-12-16-56-147)135(218)190-64-24-39-112(190)133(216)182-105(69-83-45-52-91(196)53-46-83)126(209)174-97(36-21-61-166-141(156)157)118(201)172-99(122(205)186-110)38-23-63-168-143(160)161/h6-9,25-28,40-53,66,78-80,92-113,191-196H,10-24,29-39,54-65,67-77,145-149H2,1-5H3,(H,162,197)(H,169,211)(H,170,198)(H,171,200)(H,172,201)(H,173,208)(H,174,209)(H,175,207)(H,176,202)(H,177,214)(H,178,213)(H,179,203)(H,180,212)(H,181,215)(H,182,216)(H,183,204)(H,184,206)(H,185,217)(H,186,205)(H,187,210)(H,188,221)(H,189,199)(H,219,220)(H4,150,151,163)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)/t80-,92-,93-,94-,95-,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 137 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196252
(CHEMBL3932032)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H222N46O31S2/c1-75(2)64-97(173-125(207)104(72-188)180-130(212)109(76(3)4)183-129(211)108-37-22-62-184(108)131(213)88(144)26-8-12-52-140)118(200)179-103(71-187)124(206)175-98(66-78-39-46-84(189)47-40-78)119(201)170-93(34-20-60-162-138(153)154)116(198)178-102(70-186)123(205)164-77(5)110(192)157-55-15-11-30-96(133(215)216)172-126(208)105-73-217-218-74-106(182-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)174-115(197)90(31-17-57-159-135(147)148)165-111(193)87(143)27-16-56-158-134(145)146)127(209)176-99(67-79-41-48-85(190)49-42-79)120(202)168-91(32-18-58-160-136(149)150)112(194)166-89(28-9-13-53-141)114(196)171-95(29-10-14-54-142)132(214)185-63-23-36-107(185)128(210)177-100(68-80-43-50-86(191)51-44-80)121(203)169-92(33-19-59-161-137(151)152)113(195)167-94(117(199)181-105)35-21-61-163-139(155)156/h6-7,24-25,38-51,65,75-77,87-109,186-191H,8-23,26-37,52-64,66-74,140-144H2,1-5H3,(H,157,192)(H,164,205)(H,165,193)(H,166,194)(H,167,195)(H,168,202)(H,169,203)(H,170,201)(H,171,196)(H,172,208)(H,173,207)(H,174,197)(H,175,206)(H,176,209)(H,177,210)(H,178,198)(H,179,200)(H,180,212)(H,181,199)(H,182,204)(H,183,211)(H,215,216)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108+,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 151 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196271
(CHEMBL3933112)Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C136H216N46O31S2/c1-73(2)106(180-126(208)105-36-21-61-181(105)128(210)86(141)25-7-11-51-137)127(209)177-100(69-184)121(203)162-75(4)108(190)175-101(70-185)122(204)172-95(64-76-38-45-82(186)46-39-76)116(198)168-91(33-19-59-159-135(150)151)114(196)176-99(68-183)120(202)161-74(3)107(189)154-54-14-10-29-94(130(212)213)170-123(205)102-71-214-215-72-103(179-119(201)98(67-79-37-44-80-23-5-6-24-81(80)63-79)171-113(195)88(30-16-56-156-132(144)145)163-109(191)85(140)26-15-55-155-131(142)143)124(206)173-96(65-77-40-47-83(187)48-41-77)117(199)166-89(31-17-57-157-133(146)147)110(192)164-87(27-8-12-52-138)112(194)169-93(28-9-13-53-139)129(211)182-62-22-35-104(182)125(207)174-97(66-78-42-49-84(188)50-43-78)118(200)167-90(32-18-58-158-134(148)149)111(193)165-92(115(197)178-102)34-20-60-160-136(152)153/h5-6,23-24,37-50,63,73-75,85-106,183-188H,7-22,25-36,51-62,64-72,137-141H2,1-4H3,(H,154,189)(H,161,202)(H,162,203)(H,163,191)(H,164,192)(H,165,193)(H,166,199)(H,167,200)(H,168,198)(H,169,194)(H,170,205)(H,171,195)(H,172,204)(H,173,206)(H,174,207)(H,175,190)(H,176,196)(H,177,209)(H,178,197)(H,179,201)(H,180,208)(H,212,213)(H4,142,143,155)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)(H4,150,151,159)(H4,152,153,160)/t74-,75-,85-,86-,87-,88-,89-,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 171 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196265
(CHEMBL3894327)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C144H224N46O31S2/c1-78(2)65-102(178-130(212)109(75-193)185-135(217)114(79(3)4)188-134(216)113-71-87-27-8-9-28-88(87)72-190(113)136(218)93(149)29-10-14-54-145)123(205)184-108(74-192)129(211)180-103(67-81-41-48-89(194)49-42-81)124(206)175-98(37-22-62-167-143(158)159)121(203)183-107(73-191)128(210)169-80(5)115(197)162-57-17-13-33-101(138(220)221)177-131(213)110-76-222-223-77-111(187-127(209)106(70-84-40-47-85-25-6-7-26-86(85)66-84)179-120(202)95(34-19-59-164-140(152)153)170-116(198)92(148)30-18-58-163-139(150)151)132(214)181-104(68-82-43-50-90(195)51-44-82)125(207)173-96(35-20-60-165-141(154)155)117(199)171-94(31-11-15-55-146)119(201)176-100(32-12-16-56-147)137(219)189-64-24-39-112(189)133(215)182-105(69-83-45-52-91(196)53-46-83)126(208)174-97(36-21-61-166-142(156)157)118(200)172-99(122(204)186-110)38-23-63-168-144(160)161/h6-9,25-28,40-53,66,78-80,92-114,191-196H,10-24,29-39,54-65,67-77,145-149H2,1-5H3,(H,162,197)(H,169,210)(H,170,198)(H,171,199)(H,172,200)(H,173,207)(H,174,208)(H,175,206)(H,176,201)(H,177,213)(H,178,212)(H,179,202)(H,180,211)(H,181,214)(H,182,215)(H,183,203)(H,184,205)(H,185,217)(H,186,204)(H,187,209)(H,188,216)(H,220,221)(H4,150,151,163)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)/t80-,92-,93-,94-,95-,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 222 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196272
(CHEMBL3942093)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C133H218N46O30S2/c1-71(2)61-92(168-119(200)98(68-182)174-124(205)103(72(3)4)177-123(204)102-38-23-59-178(102)125(206)83(138)27-9-13-49-134)113(194)173-97(67-181)118(199)159-74(6)105(186)160-85(32-18-54-153-129(141)142)111(192)172-96(66-180)117(198)158-73(5)104(185)151-52-16-12-31-91(127(208)209)167-120(201)99-69-210-211-70-100(176-116(197)95(65-77-39-44-78-25-7-8-26-79(78)62-77)169-110(191)86(33-19-55-154-130(143)144)161-106(187)82(137)28-17-53-152-128(139)140)121(202)170-93(63-75-40-45-80(183)46-41-75)114(195)164-87(34-20-56-155-131(145)146)107(188)162-84(29-10-14-50-135)109(190)166-90(30-11-15-51-136)126(207)179-60-24-37-101(179)122(203)171-94(64-76-42-47-81(184)48-43-76)115(196)165-88(35-21-57-156-132(147)148)108(189)163-89(112(193)175-99)36-22-58-157-133(149)150/h7-8,25-26,39-48,62,71-74,82-103,180-184H,9-24,27-38,49-61,63-70,134-138H2,1-6H3,(H,151,185)(H,158,198)(H,159,199)(H,160,186)(H,161,187)(H,162,188)(H,163,189)(H,164,195)(H,165,196)(H,166,190)(H,167,201)(H,168,200)(H,169,191)(H,170,202)(H,171,203)(H,172,192)(H,173,194)(H,174,205)(H,175,193)(H,176,197)(H,177,204)(H,208,209)(H4,139,140,152)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)(H4,147,148,156)(H4,149,150,157)/t73-,74-,82-,83-,84-,85-,86-,87-,88-,89-,90+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196267
(CHEMBL3923084)Show SMILES CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H221N45O31S2/c1-7-8-27-88(143)131(212)183-62-23-38-108(183)129(210)182-109(76(4)5)130(211)179-104(72-187)125(206)172-97(64-75(2)3)118(199)178-103(71-186)124(205)174-98(66-78-40-47-84(188)48-41-78)119(200)169-93(35-21-60-161-138(152)153)116(197)177-102(70-185)123(204)163-77(6)110(191)156-55-16-13-31-96(133(214)215)171-126(207)105-73-216-217-74-106(181-122(203)101(69-81-39-46-82-25-9-10-26-83(82)65-81)173-115(196)90(32-18-57-158-135(146)147)164-111(192)87(142)28-17-56-157-134(144)145)127(208)175-99(67-79-42-49-85(189)50-43-79)120(201)167-91(33-19-58-159-136(148)149)112(193)165-89(29-11-14-53-140)114(195)170-95(30-12-15-54-141)132(213)184-63-24-37-107(184)128(209)176-100(68-80-44-51-86(190)52-45-80)121(202)168-92(34-20-59-160-137(150)151)113(194)166-94(117(198)180-105)36-22-61-162-139(154)155/h9-10,25-26,39-52,65,75-77,87-109,185-190H,7-8,11-24,27-38,53-64,66-74,140-143H2,1-6H3,(H,156,191)(H,163,204)(H,164,192)(H,165,193)(H,166,194)(H,167,201)(H,168,202)(H,169,200)(H,170,195)(H,171,207)(H,172,206)(H,173,196)(H,174,205)(H,175,208)(H,176,209)(H,177,197)(H,178,199)(H,179,211)(H,180,198)(H,181,203)(H,182,210)(H,214,215)(H4,144,145,157)(H4,146,147,158)(H4,148,149,159)(H4,150,151,160)(H4,152,153,161)(H4,154,155,162)/t77-,87-,88-,89-,90-,91-,92?,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 267 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196268
(CHEMBL3894964)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C136H215N45O31S2/c1-72(2)61-94(169-122(203)101(69-184)176-127(208)106(73(3)4)179-126(207)105-35-21-59-180(105)128(209)74(5)139)115(196)175-100(68-183)121(202)171-95(63-76-37-44-82(185)45-38-76)116(197)166-90(32-19-57-158-135(149)150)113(194)174-99(67-182)120(201)160-75(6)107(188)153-52-14-11-28-93(130(211)212)168-123(204)102-70-213-214-71-103(178-119(200)98(66-79-36-43-80-23-7-8-24-81(80)62-79)170-112(193)87(29-16-54-155-132(143)144)161-108(189)85(140)25-15-53-154-131(141)142)124(205)172-96(64-77-39-46-83(186)47-40-77)117(198)164-88(30-17-55-156-133(145)146)109(190)162-86(26-9-12-50-137)111(192)167-92(27-10-13-51-138)129(210)181-60-22-34-104(181)125(206)173-97(65-78-41-48-84(187)49-42-78)118(199)165-89(31-18-56-157-134(147)148)110(191)163-91(114(195)177-102)33-20-58-159-136(151)152/h7-8,23-24,36-49,62,72-75,85-106,182-187H,9-22,25-35,50-61,63-71,137-140H2,1-6H3,(H,153,188)(H,160,201)(H,161,189)(H,162,190)(H,163,191)(H,164,198)(H,165,199)(H,166,197)(H,167,192)(H,168,204)(H,169,203)(H,170,193)(H,171,202)(H,172,205)(H,173,206)(H,174,194)(H,175,196)(H,176,208)(H,177,195)(H,178,200)(H,179,207)(H,211,212)(H4,141,142,154)(H4,143,144,155)(H4,145,146,156)(H4,147,148,157)(H4,149,150,158)(H4,151,152,159)/t74-,75-,85-,86-,87-,88-,89-,90-,91-,92+,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 282 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196260
(CHEMBL3914095)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C136H215N43O31S2/c1-73(2)62-95(167-123(201)102(70-182)174-128(206)107(74(3)4)177-127(205)106-36-22-60-178(106)129(207)87(141)26-9-13-51-137)117(195)173-101(69-181)122(200)169-96(64-77-38-45-83(183)46-39-77)116(194)159-76(6)109(187)172-100(68-180)121(199)158-75(5)108(186)152-54-16-12-30-94(131(209)210)166-124(202)103-71-211-212-72-104(176-120(198)99(67-80-37-44-81-24-7-8-25-82(81)63-80)168-114(192)89(31-18-56-154-133(144)145)160-110(188)86(140)27-17-55-153-132(142)143)125(203)170-97(65-78-40-47-84(184)48-41-78)118(196)163-90(32-19-57-155-134(146)147)111(189)161-88(28-10-14-52-138)113(191)165-93(29-11-15-53-139)130(208)179-61-23-35-105(179)126(204)171-98(66-79-42-49-85(185)50-43-79)119(197)164-91(33-20-58-156-135(148)149)112(190)162-92(115(193)175-103)34-21-59-157-136(150)151/h7-8,24-25,37-50,63,73-76,86-107,180-185H,9-23,26-36,51-62,64-72,137-141H2,1-6H3,(H,152,186)(H,158,199)(H,159,194)(H,160,188)(H,161,189)(H,162,190)(H,163,196)(H,164,197)(H,165,191)(H,166,202)(H,167,201)(H,168,192)(H,169,200)(H,170,203)(H,171,204)(H,172,187)(H,173,195)(H,174,206)(H,175,193)(H,176,198)(H,177,205)(H,209,210)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H4,150,151,157)/t75-,76-,86-,87-,88-,89-,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196259
(CHEMBL3922941)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C137H220N46O31S2/c1-73(2)62-96(172-125(207)103(70-186)179-129(211)107(74(3)4)182-109(191)76(6)162-110(192)86(141)26-9-13-51-138)118(200)178-102(69-185)124(206)174-97(64-77-38-45-83(187)46-39-77)119(201)169-92(34-21-59-160-136(151)152)116(198)177-101(68-184)123(205)163-75(5)108(190)155-54-16-12-30-95(131(213)214)171-126(208)104-71-215-216-72-105(181-122(204)100(67-80-37-44-81-24-7-8-25-82(81)63-80)173-115(197)89(31-18-56-157-133(145)146)164-111(193)87(142)27-17-55-156-132(143)144)127(209)175-98(65-78-40-47-84(188)48-41-78)120(202)167-90(32-19-57-158-134(147)148)112(194)165-88(28-10-14-52-139)114(196)170-94(29-11-15-53-140)130(212)183-61-23-36-106(183)128(210)176-99(66-79-42-49-85(189)50-43-79)121(203)168-91(33-20-58-159-135(149)150)113(195)166-93(117(199)180-104)35-22-60-161-137(153)154/h7-8,24-25,37-50,63,73-76,86-107,184-189H,9-23,26-36,51-62,64-72,138-142H2,1-6H3,(H,155,190)(H,162,192)(H,163,205)(H,164,193)(H,165,194)(H,166,195)(H,167,202)(H,168,203)(H,169,201)(H,170,196)(H,171,208)(H,172,207)(H,173,197)(H,174,206)(H,175,209)(H,176,210)(H,177,198)(H,178,200)(H,179,211)(H,180,199)(H,181,204)(H,182,191)(H,213,214)(H4,143,144,156)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)/t75-,76-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 353 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196273
(CHEMBL3905094)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H222N46O30S2/c1-75(2)65-98(175-125(206)104(72-187)180-130(211)109(76(3)4)183-129(210)108-38-23-63-184(108)131(212)89(144)27-9-13-53-140)119(200)165-78(6)111(192)174-99(67-79-40-47-85(188)48-41-79)120(201)171-94(35-21-61-162-138(153)154)117(198)179-103(71-186)124(205)164-77(5)110(191)157-56-16-12-31-97(133(214)215)173-126(207)105-73-216-217-74-106(182-123(204)102(70-82-39-46-83-25-7-8-26-84(83)66-82)176-116(197)91(32-18-58-159-135(147)148)166-112(193)88(143)28-17-57-158-134(145)146)127(208)177-100(68-80-42-49-86(189)50-43-80)121(202)169-92(33-19-59-160-136(149)150)113(194)167-90(29-10-14-54-141)115(196)172-96(30-11-15-55-142)132(213)185-64-24-37-107(185)128(209)178-101(69-81-44-51-87(190)52-45-81)122(203)170-93(34-20-60-161-137(151)152)114(195)168-95(118(199)181-105)36-22-62-163-139(155)156/h7-8,25-26,39-52,66,75-78,88-109,186-190H,9-24,27-38,53-65,67-74,140-144H2,1-6H3,(H,157,191)(H,164,205)(H,165,200)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,207)(H,174,192)(H,175,206)(H,176,197)(H,177,208)(H,178,209)(H,179,198)(H,180,211)(H,181,199)(H,182,204)(H,183,210)(H,214,215)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,78-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 368 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196270
(CHEMBL3963915)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C136H217N41O31S2/c1-78(2)68-98(166-123(196)104(75-179)172-128(201)110(79(3)4)175-127(200)108-34-20-60-176(108)129(202)90(141)24-7-11-50-137)118(191)171-103(74-178)122(195)167-99(70-80-36-43-86(180)44-37-80)112(185)153-59-63-207-65-67-208-66-64-206-62-49-109(183)152-53-14-10-28-97(131(204)205)165-124(197)105-76-209-210-77-106(174-121(194)102(73-83-35-42-84-22-5-6-23-85(84)69-83)168-116(189)92(29-16-55-155-133(144)145)159-111(184)89(140)25-15-54-154-132(142)143)125(198)169-100(71-81-38-45-87(181)46-39-81)119(192)162-93(30-17-56-156-134(146)147)113(186)160-91(26-8-12-51-138)115(188)164-96(27-9-13-52-139)130(203)177-61-21-33-107(177)126(199)170-101(72-82-40-47-88(182)48-41-82)120(193)163-94(31-18-57-157-135(148)149)114(187)161-95(117(190)173-105)32-19-58-158-136(150)151/h5-6,22-23,35-48,69,78-79,89-108,110,178-182H,7-21,24-34,49-68,70-77,137-141H2,1-4H3,(H,152,183)(H,153,185)(H,159,184)(H,160,186)(H,161,187)(H,162,192)(H,163,193)(H,164,188)(H,165,197)(H,166,196)(H,167,195)(H,168,189)(H,169,198)(H,170,199)(H,171,191)(H,172,201)(H,173,190)(H,174,194)(H,175,200)(H,204,205)(H4,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)/t89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,110-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 437 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196266
(CHEMBL3959529)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C133H210N44O30S2/c1-71(2)60-93(166-121(200)100(68-180)173-125(204)104(72(3)4)176-107(186)84-28-15-52-149-84)114(193)172-99(67-179)120(199)168-94(62-74-36-43-80(181)44-37-74)115(194)163-89(32-19-57-155-132(145)146)112(191)171-98(66-178)119(198)157-73(5)105(184)150-51-13-10-27-92(127(206)207)165-122(201)101-69-208-209-70-102(175-118(197)97(65-77-35-42-78-22-6-7-23-79(78)61-77)167-111(190)86(29-16-54-152-129(139)140)158-106(185)83(136)24-14-53-151-128(137)138)123(202)169-95(63-75-38-45-81(182)46-39-75)116(195)161-87(30-17-55-153-130(141)142)108(187)159-85(25-8-11-49-134)110(189)164-91(26-9-12-50-135)126(205)177-59-21-34-103(177)124(203)170-96(64-76-40-47-82(183)48-41-76)117(196)162-88(31-18-56-154-131(143)144)109(188)160-90(113(192)174-101)33-20-58-156-133(147)148/h6-7,22-23,35-48,61,71-73,83-104,149,178-183H,8-21,24-34,49-60,62-70,134-136H2,1-5H3,(H,150,184)(H,157,198)(H,158,185)(H,159,187)(H,160,188)(H,161,195)(H,162,196)(H,163,194)(H,164,189)(H,165,201)(H,166,200)(H,167,190)(H,168,199)(H,169,202)(H,170,203)(H,171,191)(H,172,193)(H,173,204)(H,174,192)(H,175,197)(H,176,186)(H,206,207)(H4,137,138,151)(H4,139,140,152)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)(H4,147,148,156)/t73-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 548 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196253
(CHEMBL3931947)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C144H224N46O31S2/c1-80(2)68-102(178-130(212)109(77-193)185-134(216)114(74-82-26-6-5-7-27-82)188(4)137(219)113-41-25-67-190(113)135(217)93(149)30-10-14-56-145)123(205)184-108(76-192)129(211)180-103(70-83-43-50-89(194)51-44-83)124(206)175-98(38-22-64-167-143(158)159)121(203)183-107(75-191)128(210)169-81(3)115(197)162-59-17-13-34-101(138(220)221)177-131(213)110-78-222-223-79-111(187-127(209)106(73-86-42-49-87-28-8-9-29-88(87)69-86)179-120(202)95(35-19-61-164-140(152)153)170-116(198)92(148)31-18-60-163-139(150)151)132(214)181-104(71-84-45-52-90(195)53-46-84)125(207)173-96(36-20-62-165-141(154)155)117(199)171-94(32-11-15-57-146)119(201)176-100(33-12-16-58-147)136(218)189-66-24-40-112(189)133(215)182-105(72-85-47-54-91(196)55-48-85)126(208)174-97(37-21-63-166-142(156)157)118(200)172-99(122(204)186-110)39-23-65-168-144(160)161/h5-9,26-29,42-55,69,80-81,92-114,191-196H,10-25,30-41,56-68,70-79,145-149H2,1-4H3,(H,162,197)(H,169,210)(H,170,198)(H,171,199)(H,172,200)(H,173,207)(H,174,208)(H,175,206)(H,176,201)(H,177,213)(H,178,212)(H,179,202)(H,180,211)(H,181,214)(H,182,215)(H,183,203)(H,184,205)(H,185,216)(H,186,204)(H,187,209)(H,220,221)(H4,150,151,163)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)/t81-,92-,93-,94-,95-,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 678 | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Displacement of [125I]-CXCL12 from HA-tagged human recombinant CXCR4 expressed in HEK293 cells incubated for 1 hr by gamma-radiation counting analysi... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196273
(CHEMBL3905094)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H222N46O30S2/c1-75(2)65-98(175-125(206)104(72-187)180-130(211)109(76(3)4)183-129(210)108-38-23-63-184(108)131(212)89(144)27-9-13-53-140)119(200)165-78(6)111(192)174-99(67-79-40-47-85(188)48-41-79)120(201)171-94(35-21-61-162-138(153)154)117(198)179-103(71-186)124(205)164-77(5)110(191)157-56-16-12-31-97(133(214)215)173-126(207)105-73-216-217-74-106(182-123(204)102(70-82-39-46-83-25-7-8-26-84(83)66-82)176-116(197)91(32-18-58-159-135(147)148)166-112(193)88(143)28-17-57-158-134(145)146)127(208)177-100(68-80-42-49-86(189)50-43-80)121(202)169-92(33-19-59-160-136(149)150)113(194)167-90(29-10-14-54-141)115(196)172-96(30-11-15-55-142)132(213)185-64-24-37-107(185)128(209)178-101(69-81-44-51-87(190)52-45-81)122(203)170-93(34-20-60-161-137(151)152)114(195)168-95(118(199)181-105)36-22-62-163-139(155)156/h7-8,25-26,39-52,66,75-78,88-109,186-190H,9-24,27-38,53-65,67-74,140-144H2,1-6H3,(H,157,191)(H,164,205)(H,165,200)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,207)(H,174,192)(H,175,206)(H,176,197)(H,177,208)(H,178,209)(H,179,198)(H,180,211)(H,181,199)(H,182,204)(H,183,210)(H,214,215)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,78-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 144 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196256
(CHEMBL3970509)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H221IN46O30S2/c1-75(2)64-97(174-125(207)104(72-189)181-130(212)109(76(3)4)184-129(211)108-37-22-62-185(108)131(213)88(145)26-8-12-52-141)118(200)180-103(71-188)124(206)176-98(66-78-39-46-84(140)47-40-78)119(201)171-93(34-20-60-163-138(154)155)116(198)179-102(70-187)123(205)165-77(5)110(192)158-55-15-11-30-96(133(215)216)173-126(208)105-73-217-218-74-106(183-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)175-115(197)90(31-17-57-160-135(148)149)166-111(193)87(144)27-16-56-159-134(146)147)127(209)177-99(67-79-41-48-85(190)49-42-79)120(202)169-91(32-18-58-161-136(150)151)112(194)167-89(28-9-13-53-142)114(196)172-95(29-10-14-54-143)132(214)186-63-23-36-107(186)128(210)178-100(68-80-43-50-86(191)51-44-80)121(203)170-92(33-19-59-162-137(152)153)113(195)168-94(117(199)182-105)35-21-61-164-139(156)157/h6-7,24-25,38-51,65,75-77,87-109,187-191H,8-23,26-37,52-64,66-74,141-145H2,1-5H3,(H,158,192)(H,165,205)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,208)(H,174,207)(H,175,197)(H,176,206)(H,177,209)(H,178,210)(H,179,198)(H,180,200)(H,181,212)(H,182,199)(H,183,204)(H,184,211)(H,215,216)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 94 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196263
(CHEMBL3974242)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C147H224N46O31S2/c1-81(2)68-105(181-133(215)112(77-195)189-130(212)110(75-87-41-49-89-25-5-7-27-91(89)70-87)186-137(219)116-38-22-66-192(116)139(221)96(152)28-8-12-56-148)126(208)188-113(78-196)134(216)183-106(71-83-42-50-92(197)51-43-83)127(209)178-101(36-20-64-170-146(161)162)124(206)187-111(76-194)132(214)172-82(3)118(200)165-59-15-11-32-104(141(223)224)180-135(217)114-79-225-226-80-115(191-131(213)109(74-86-40-48-88-24-4-6-26-90(88)69-86)182-123(205)98(33-17-61-167-143(155)156)173-119(201)95(151)29-16-60-166-142(153)154)136(218)184-107(72-84-44-52-93(198)53-45-84)128(210)176-99(34-18-62-168-144(157)158)120(202)174-97(30-9-13-57-149)122(204)179-103(31-10-14-58-150)140(222)193-67-23-39-117(193)138(220)185-108(73-85-46-54-94(199)55-47-85)129(211)177-100(35-19-63-169-145(159)160)121(203)175-102(125(207)190-114)37-21-65-171-147(163)164/h4-7,24-27,40-55,69-70,81-82,95-117,194-199H,8-23,28-39,56-68,71-80,148-152H2,1-3H3,(H,165,200)(H,172,214)(H,173,201)(H,174,202)(H,175,203)(H,176,210)(H,177,211)(H,178,209)(H,179,204)(H,180,217)(H,181,215)(H,182,205)(H,183,216)(H,184,218)(H,185,220)(H,186,219)(H,187,206)(H,188,208)(H,189,212)(H,190,207)(H,191,213)(H,223,224)(H4,153,154,166)(H4,155,156,167)(H4,157,158,168)(H4,159,160,169)(H4,161,162,170)(H4,163,164,171)/t82-,95-,96-,97-,98-,99-,100-,101-,102-,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 152 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196276
(CHEMBL3982241)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C140H224N46O31S2/c1-76(2)65-97(174-125(208)104(73-189)181-130(213)109(140(4,5)6)184-129(212)108-38-23-63-185(108)131(214)88(145)27-9-13-53-141)118(201)180-103(72-188)124(207)176-98(67-78-40-47-84(190)48-41-78)119(202)171-93(35-21-61-163-138(154)155)116(199)179-102(71-187)123(206)165-77(3)110(193)158-56-16-12-31-96(133(216)217)173-126(209)105-74-218-219-75-106(183-122(205)101(70-81-39-46-82-25-7-8-26-83(82)66-81)175-115(198)90(32-18-58-160-135(148)149)166-111(194)87(144)28-17-57-159-134(146)147)127(210)177-99(68-79-42-49-85(191)50-43-79)120(203)169-91(33-19-59-161-136(150)151)112(195)167-89(29-10-14-54-142)114(197)172-95(30-11-15-55-143)132(215)186-64-24-37-107(186)128(211)178-100(69-80-44-51-86(192)52-45-80)121(204)170-92(34-20-60-162-137(152)153)113(196)168-94(117(200)182-105)36-22-62-164-139(156)157/h7-8,25-26,39-52,66,76-77,87-109,187-192H,9-24,27-38,53-65,67-75,141-145H2,1-6H3,(H,158,193)(H,165,206)(H,166,194)(H,167,195)(H,168,196)(H,169,203)(H,170,204)(H,171,202)(H,172,197)(H,173,209)(H,174,208)(H,175,198)(H,176,207)(H,177,210)(H,178,211)(H,179,199)(H,180,201)(H,181,213)(H,182,200)(H,183,205)(H,184,212)(H,216,217)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 15 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196275
(CHEMBL3930215)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C\C=C\c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C145H224N46O31S2/c1-81(2)70-104(180-131(213)110(77-193)186-122(204)96(36-17-28-83-26-5-4-6-27-83)177-135(217)114-42-24-68-190(114)137(219)94(150)31-9-13-58-146)125(207)187-111(78-194)132(214)182-105(72-84-45-52-90(195)53-46-84)126(208)176-100(40-22-66-168-144(159)160)123(205)185-109(76-192)130(212)170-82(3)116(198)163-61-16-12-35-103(139(221)222)179-133(215)112-79-223-224-80-113(189-129(211)108(75-87-44-51-88-29-7-8-30-89(88)71-87)181-121(203)97(37-19-63-165-141(153)154)171-117(199)93(149)32-18-62-164-140(151)152)134(216)183-106(73-85-47-54-91(196)55-48-85)127(209)174-98(38-20-64-166-142(155)156)118(200)172-95(33-10-14-59-147)120(202)178-102(34-11-15-60-148)138(220)191-69-25-43-115(191)136(218)184-107(74-86-49-56-92(197)57-50-86)128(210)175-99(39-21-65-167-143(157)158)119(201)173-101(124(206)188-112)41-23-67-169-145(161)162/h4-8,17,26-30,44-57,71,81-82,93-115,192-197H,9-16,18-25,31-43,58-70,72-80,146-150H2,1-3H3,(H,163,198)(H,170,212)(H,171,199)(H,172,200)(H,173,201)(H,174,209)(H,175,210)(H,176,208)(H,177,217)(H,178,202)(H,179,215)(H,180,213)(H,181,203)(H,182,214)(H,183,216)(H,184,218)(H,185,205)(H,186,204)(H,187,207)(H,188,206)(H,189,211)(H,221,222)(H4,151,152,164)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)(H4,159,160,168)(H4,161,162,169)/b28-17+/t82-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 50 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196278
(CHEMBL3949729)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H223N47O30S2/c1-75(2)64-97(174-125(207)104(72-189)181-130(212)109(76(3)4)184-129(211)108-37-22-62-185(108)131(213)88(145)26-8-12-52-140)118(200)180-103(71-188)124(206)176-98(66-78-39-46-84(143)47-40-78)119(201)171-93(34-20-60-163-138(154)155)116(198)179-102(70-187)123(205)165-77(5)110(192)158-55-15-11-30-96(133(215)216)173-126(208)105-73-217-218-74-106(183-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)175-115(197)90(31-17-57-160-135(148)149)166-111(193)87(144)27-16-56-159-134(146)147)127(209)177-99(67-79-41-48-85(190)49-42-79)120(202)169-91(32-18-58-161-136(150)151)112(194)167-89(28-9-13-53-141)114(196)172-95(29-10-14-54-142)132(214)186-63-23-36-107(186)128(210)178-100(68-80-43-50-86(191)51-44-80)121(203)170-92(33-19-59-162-137(152)153)113(195)168-94(117(199)182-105)35-21-61-164-139(156)157/h6-7,24-25,38-51,65,75-77,87-109,187-191H,8-23,26-37,52-64,66-74,140-145H2,1-5H3,(H,158,192)(H,165,205)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,208)(H,174,207)(H,175,197)(H,176,206)(H,177,209)(H,178,210)(H,179,198)(H,180,200)(H,181,212)(H,182,199)(H,183,204)(H,184,211)(H,215,216)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 83 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196261
(CHEMBL3959440)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cc2cccc3ccc4cccc1c4c23)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C153H226N46O31S2/c1-83(2)70-109(187-139(221)116(79-201)195-137(219)114(192-143(225)120-40-22-68-198(120)145(227)100(158)30-6-10-58-154)77-94-76-93-28-14-26-90-50-51-91-27-15-29-98(94)123(91)122(90)93)132(214)194-117(80-202)140(222)189-110(72-85-43-52-95(203)53-44-85)133(215)184-105(38-20-66-176-152(167)168)130(212)193-115(78-200)138(220)178-84(3)124(206)171-61-13-9-34-108(147(229)230)186-141(223)118-81-231-232-82-119(197-136(218)113(75-88-42-49-89-24-4-5-25-92(89)71-88)188-129(211)102(35-17-63-173-149(161)162)179-125(207)99(157)31-16-62-172-148(159)160)142(224)190-111(73-86-45-54-96(204)55-46-86)134(216)182-103(36-18-64-174-150(163)164)126(208)180-101(32-7-11-59-155)128(210)185-107(33-8-12-60-156)146(228)199-69-23-41-121(199)144(226)191-112(74-87-47-56-97(205)57-48-87)135(217)183-104(37-19-65-175-151(165)166)127(209)181-106(131(213)196-118)39-21-67-177-153(169)170/h4-5,14-15,24-29,42-57,71,76,83-84,99-121,200-205H,6-13,16-23,30-41,58-70,72-75,77-82,154-158H2,1-3H3,(H,171,206)(H,178,220)(H,179,207)(H,180,208)(H,181,209)(H,182,216)(H,183,217)(H,184,215)(H,185,210)(H,186,223)(H,187,221)(H,188,211)(H,189,222)(H,190,224)(H,191,226)(H,192,225)(H,193,212)(H,194,214)(H,195,219)(H,196,213)(H,197,218)(H,229,230)(H4,159,160,172)(H4,161,162,173)(H4,163,164,174)(H4,165,166,175)(H4,167,168,176)(H4,169,170,177)/t84-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 74 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196240
(CHEMBL3896146)Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H222N46O30S2/c1-75(2)65-98(174-111(192)78(6)165-130(211)109(76(3)4)183-129(210)108-38-23-63-184(108)131(212)89(144)27-9-13-53-140)119(200)180-104(72-187)125(206)176-99(67-79-40-47-85(188)48-41-79)120(201)171-94(35-21-61-162-138(153)154)117(198)179-103(71-186)124(205)164-77(5)110(191)157-56-16-12-31-97(133(214)215)173-126(207)105-73-216-217-74-106(182-123(204)102(70-82-39-46-83-25-7-8-26-84(83)66-82)175-116(197)91(32-18-58-159-135(147)148)166-112(193)88(143)28-17-57-158-134(145)146)127(208)177-100(68-80-42-49-86(189)50-43-80)121(202)169-92(33-19-59-160-136(149)150)113(194)167-90(29-10-14-54-141)115(196)172-96(30-11-15-55-142)132(213)185-64-24-37-107(185)128(209)178-101(69-81-44-51-87(190)52-45-81)122(203)170-93(34-20-60-161-137(151)152)114(195)168-95(118(199)181-105)36-22-62-163-139(155)156/h7-8,25-26,39-52,66,75-78,88-109,186-190H,9-24,27-38,53-65,67-74,140-144H2,1-6H3,(H,157,191)(H,164,205)(H,165,211)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,207)(H,174,192)(H,175,197)(H,176,206)(H,177,208)(H,178,209)(H,179,198)(H,180,200)(H,181,199)(H,182,204)(H,183,210)(H,214,215)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,78-,88-,89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 56 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196274
(CHEMBL3912645)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NC(CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H222N46O30S2/c1-75(2)65-98(174-125(206)104(72-187)180-130(211)109(76(3)4)183-129(210)108-38-23-63-184(108)131(212)89(144)27-9-13-53-140)119(200)179-103(71-186)124(205)176-99(67-79-40-47-85(188)48-41-79)120(201)169-91(32-18-58-159-135(147)148)113(194)165-78(6)111(192)164-77(5)110(191)157-56-16-12-31-97(133(214)215)173-126(207)105-73-216-217-74-106(182-123(204)102(70-82-39-46-83-25-7-8-26-84(83)66-82)175-117(198)92(33-19-59-160-136(149)150)166-112(193)88(143)28-17-57-158-134(145)146)127(208)177-100(68-80-42-49-86(189)50-43-80)121(202)170-93(34-20-60-161-137(151)152)114(195)167-90(29-10-14-54-141)116(197)172-96(30-11-15-55-142)132(213)185-64-24-37-107(185)128(209)178-101(69-81-44-51-87(190)52-45-81)122(203)171-94(35-21-61-162-138(153)154)115(196)168-95(118(199)181-105)36-22-62-163-139(155)156/h7-8,25-26,39-52,66,75-78,88-109,186-190H,9-24,27-38,53-65,67-74,140-144H2,1-6H3,(H,157,191)(H,164,192)(H,165,194)(H,166,193)(H,167,195)(H,168,196)(H,169,201)(H,170,202)(H,171,203)(H,172,197)(H,173,207)(H,174,206)(H,175,198)(H,176,205)(H,177,208)(H,178,209)(H,179,200)(H,180,211)(H,181,199)(H,182,204)(H,183,210)(H,214,215)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,78-,88-,89-,90-,91-,92-,93-,94?,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 111 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196255
(CHEMBL3955461)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C146H226N46O31S2/c1-80(2)69-103(180-132(214)110(77-195)187-137(219)115(81(3)4)190-136(218)114-42-25-67-191(114)138(220)94(151)31-11-15-57-147)125(207)186-109(76-194)131(213)182-104(71-83-43-51-89(52-44-83)116(198)88-28-7-6-8-29-88)126(208)177-99(39-23-65-169-145(160)161)123(205)185-108(75-193)130(212)171-82(5)117(199)164-60-18-14-35-102(140(222)223)179-133(215)111-78-224-225-79-112(189-129(211)107(74-86-45-50-87-27-9-10-30-90(87)70-86)181-122(204)96(36-20-62-166-142(154)155)172-118(200)93(150)32-19-61-165-141(152)153)134(216)183-105(72-84-46-53-91(196)54-47-84)127(209)175-97(37-21-63-167-143(156)157)119(201)173-95(33-12-16-58-148)121(203)178-101(34-13-17-59-149)139(221)192-68-26-41-113(192)135(217)184-106(73-85-48-55-92(197)56-49-85)128(210)176-98(38-22-64-168-144(158)159)120(202)174-100(124(206)188-111)40-24-66-170-146(162)163/h6-10,27-30,43-56,70,80-82,93-115,193-197H,11-26,31-42,57-69,71-79,147-151H2,1-5H3,(H,164,199)(H,171,212)(H,172,200)(H,173,201)(H,174,202)(H,175,209)(H,176,210)(H,177,208)(H,178,203)(H,179,215)(H,180,214)(H,181,204)(H,182,213)(H,183,216)(H,184,217)(H,185,205)(H,186,207)(H,187,219)(H,188,206)(H,189,211)(H,190,218)(H,222,223)(H4,152,153,165)(H4,154,155,166)(H4,156,157,167)(H4,158,159,168)(H4,160,161,169)(H4,162,163,170)/t82-,93-,94-,95-,96-,97-,98-,99-,100-,101+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 76 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196242
(CHEMBL3940962)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H221FN46O30S2/c1-75(2)64-97(174-125(207)104(72-189)181-130(212)109(76(3)4)184-129(211)108-37-22-62-185(108)131(213)88(145)26-8-12-52-141)118(200)180-103(71-188)124(206)176-98(66-78-39-46-84(140)47-40-78)119(201)171-93(34-20-60-163-138(154)155)116(198)179-102(70-187)123(205)165-77(5)110(192)158-55-15-11-30-96(133(215)216)173-126(208)105-73-217-218-74-106(183-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)175-115(197)90(31-17-57-160-135(148)149)166-111(193)87(144)27-16-56-159-134(146)147)127(209)177-99(67-79-41-48-85(190)49-42-79)120(202)169-91(32-18-58-161-136(150)151)112(194)167-89(28-9-13-53-142)114(196)172-95(29-10-14-54-143)132(214)186-63-23-36-107(186)128(210)178-100(68-80-43-50-86(191)51-44-80)121(203)170-92(33-19-59-162-137(152)153)113(195)168-94(117(199)182-105)35-21-61-164-139(156)157/h6-7,24-25,38-51,65,75-77,87-109,187-191H,8-23,26-37,52-64,66-74,141-145H2,1-5H3,(H,158,192)(H,165,205)(H,166,193)(H,167,194)(H,168,195)(H,169,202)(H,170,203)(H,171,201)(H,172,196)(H,173,208)(H,174,207)(H,175,197)(H,176,206)(H,177,209)(H,178,210)(H,179,198)(H,180,200)(H,181,212)(H,182,199)(H,183,204)(H,184,211)(H,215,216)(H4,146,147,159)(H4,148,149,160)(H4,150,151,161)(H4,152,153,162)(H4,154,155,163)(H4,156,157,164)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 83 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196270
(CHEMBL3963915)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C136H217N41O31S2/c1-78(2)68-98(166-123(196)104(75-179)172-128(201)110(79(3)4)175-127(200)108-34-20-60-176(108)129(202)90(141)24-7-11-50-137)118(191)171-103(74-178)122(195)167-99(70-80-36-43-86(180)44-37-80)112(185)153-59-63-207-65-67-208-66-64-206-62-49-109(183)152-53-14-10-28-97(131(204)205)165-124(197)105-76-209-210-77-106(174-121(194)102(73-83-35-42-84-22-5-6-23-85(84)69-83)168-116(189)92(29-16-55-155-133(144)145)159-111(184)89(140)25-15-54-154-132(142)143)125(198)169-100(71-81-38-45-87(181)46-39-81)119(192)162-93(30-17-56-156-134(146)147)113(186)160-91(26-8-12-51-138)115(188)164-96(27-9-13-52-139)130(203)177-61-21-33-107(177)126(199)170-101(72-82-40-47-88(182)48-41-82)120(193)163-94(31-18-57-157-135(148)149)114(187)161-95(117(190)173-105)32-19-58-158-136(150)151/h5-6,22-23,35-48,69,78-79,89-108,110,178-182H,7-21,24-34,49-68,70-77,137-141H2,1-4H3,(H,152,183)(H,153,185)(H,159,184)(H,160,186)(H,161,187)(H,162,192)(H,163,193)(H,164,188)(H,165,197)(H,166,196)(H,167,195)(H,168,189)(H,169,198)(H,170,199)(H,171,191)(H,172,201)(H,173,190)(H,174,194)(H,175,200)(H,204,205)(H4,142,143,154)(H4,144,145,155)(H4,146,147,156)(H4,148,149,157)(H4,150,151,158)/t89-,90-,91-,92-,93-,94-,95-,96+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,110-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 61 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196269
(CHEMBL3976727)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H222N46O31S2/c1-75(2)64-97(173-125(207)104(72-188)180-130(212)109(76(3)4)183-129(211)108-37-22-62-184(108)131(213)88(144)26-8-12-52-140)118(200)179-103(71-187)124(206)175-98(66-78-39-46-84(189)47-40-78)119(201)170-93(34-20-60-162-138(153)154)116(198)178-102(70-186)123(205)164-77(5)110(192)157-55-15-11-30-96(133(215)216)172-126(208)105-73-217-218-74-106(182-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)174-115(197)90(31-17-57-159-135(147)148)165-111(193)87(143)27-16-56-158-134(145)146)127(209)176-99(67-79-41-48-85(190)49-42-79)120(202)168-91(32-18-58-160-136(149)150)112(194)166-89(28-9-13-53-141)114(196)171-95(29-10-14-54-142)132(214)185-63-23-36-107(185)128(210)177-100(68-80-43-50-86(191)51-44-80)121(203)169-92(33-19-59-161-137(151)152)113(195)167-94(117(199)181-105)35-21-61-163-139(155)156/h6-7,24-25,38-51,65,75-77,87-109,186-191H,8-23,26-37,52-64,66-74,140-144H2,1-5H3,(H,157,192)(H,164,205)(H,165,193)(H,166,194)(H,167,195)(H,168,202)(H,169,203)(H,170,201)(H,171,196)(H,172,208)(H,173,207)(H,174,197)(H,175,206)(H,176,209)(H,177,210)(H,178,198)(H,179,200)(H,180,212)(H,181,199)(H,182,204)(H,183,211)(H,215,216)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 58 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196244
(CHEMBL3896065)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H221N47O32S2/c1-75(2)64-97(173-125(207)104(72-189)180-130(212)109(76(3)4)183-129(211)108-37-22-62-184(108)131(213)88(144)26-8-12-52-140)118(200)179-103(71-188)124(206)175-98(66-78-39-46-84(47-40-78)186(217)218)119(201)170-93(34-20-60-162-138(153)154)116(198)178-102(70-187)123(205)164-77(5)110(192)157-55-15-11-30-96(133(215)216)172-126(208)105-73-219-220-74-106(182-122(204)101(69-81-38-45-82-24-6-7-25-83(82)65-81)174-115(197)90(31-17-57-159-135(147)148)165-111(193)87(143)27-16-56-158-134(145)146)127(209)176-99(67-79-41-48-85(190)49-42-79)120(202)168-91(32-18-58-160-136(149)150)112(194)166-89(28-9-13-53-141)114(196)171-95(29-10-14-54-142)132(214)185-63-23-36-107(185)128(210)177-100(68-80-43-50-86(191)51-44-80)121(203)169-92(33-19-59-161-137(151)152)113(195)167-94(117(199)181-105)35-21-61-163-139(155)156/h6-7,24-25,38-51,65,75-77,87-109,187-191H,8-23,26-37,52-64,66-74,140-144H2,1-5H3,(H,157,192)(H,164,205)(H,165,193)(H,166,194)(H,167,195)(H,168,202)(H,169,203)(H,170,201)(H,171,196)(H,172,208)(H,173,207)(H,174,197)(H,175,206)(H,176,209)(H,177,210)(H,178,198)(H,179,200)(H,180,212)(H,181,199)(H,182,204)(H,183,211)(H,215,216)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t77-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 62 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196241
(CHEMBL3902240)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc2cc3ccccc3cc2c1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C151H226N46O31S2/c1-83(2)68-109(185-137(219)116(79-199)193-134(216)114(75-89-41-49-94-76-92-26-6-7-27-93(92)77-95(94)70-89)190-141(223)120-38-22-66-196(120)143(225)100(156)28-8-12-56-152)130(212)192-117(80-200)138(220)187-110(71-85-42-50-96(201)51-43-85)131(213)182-105(36-20-64-174-150(165)166)128(210)191-115(78-198)136(218)176-84(3)122(204)169-59-15-11-32-108(145(227)228)184-139(221)118-81-229-230-82-119(195-135(217)113(74-88-40-48-90-24-4-5-25-91(90)69-88)186-127(209)102(33-17-61-171-147(159)160)177-123(205)99(155)29-16-60-170-146(157)158)140(222)188-111(72-86-44-52-97(202)53-45-86)132(214)180-103(34-18-62-172-148(161)162)124(206)178-101(30-9-13-57-153)126(208)183-107(31-10-14-58-154)144(226)197-67-23-39-121(197)142(224)189-112(73-87-46-54-98(203)55-47-87)133(215)181-104(35-19-63-173-149(163)164)125(207)179-106(129(211)194-118)37-21-65-175-151(167)168/h4-7,24-27,40-55,69-70,76-77,83-84,99-121,198-203H,8-23,28-39,56-68,71-75,78-82,152-156H2,1-3H3,(H,169,204)(H,176,218)(H,177,205)(H,178,206)(H,179,207)(H,180,214)(H,181,215)(H,182,213)(H,183,208)(H,184,221)(H,185,219)(H,186,209)(H,187,220)(H,188,222)(H,189,224)(H,190,223)(H,191,210)(H,192,212)(H,193,216)(H,194,211)(H,195,217)(H,227,228)(H4,157,158,170)(H4,159,160,171)(H4,161,162,172)(H4,163,164,173)(H4,165,166,174)(H4,167,168,175)/t84-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 81 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196262
(CHEMBL3978794)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C139H222N46O30S2/c1-76(2)65-97(173-125(206)104(73-188)180-130(211)109(77(3)4)183-129(210)108-42-25-63-184(108)131(212)88(144)31-11-15-53-140)118(199)179-103(72-187)124(205)175-98(67-79-27-7-6-8-28-79)119(200)170-93(39-23-61-162-138(153)154)116(197)178-102(71-186)123(204)164-78(5)110(191)157-56-18-14-35-96(133(214)215)172-126(207)105-74-216-217-75-106(182-122(203)101(70-82-43-48-83-29-9-10-30-84(83)66-82)174-115(196)90(36-20-58-159-135(147)148)165-111(192)87(143)32-19-57-158-134(145)146)127(208)176-99(68-80-44-49-85(189)50-45-80)120(201)168-91(37-21-59-160-136(149)150)112(193)166-89(33-12-16-54-141)114(195)171-95(34-13-17-55-142)132(213)185-64-26-41-107(185)128(209)177-100(69-81-46-51-86(190)52-47-81)121(202)169-92(38-22-60-161-137(151)152)113(194)167-94(117(198)181-105)40-24-62-163-139(155)156/h6-10,27-30,43-52,66,76-78,87-109,186-190H,11-26,31-42,53-65,67-75,140-144H2,1-5H3,(H,157,191)(H,164,204)(H,165,192)(H,166,193)(H,167,194)(H,168,201)(H,169,202)(H,170,200)(H,171,195)(H,172,207)(H,173,206)(H,174,196)(H,175,205)(H,176,208)(H,177,209)(H,178,197)(H,179,199)(H,180,211)(H,181,198)(H,182,203)(H,183,210)(H,214,215)(H4,145,146,158)(H4,147,148,159)(H4,149,150,160)(H4,151,152,161)(H4,153,154,162)(H4,155,156,163)/t78-,87-,88-,89-,90-,91-,92-,93-,94-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 65 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196239
(CHEMBL3924163)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C137H218N46O31S2/c1-74(2)63-96(172-123(205)102(70-185)177-109(191)76(4)163-127(209)106-35-21-61-182(106)129(211)87(142)25-7-11-51-138)117(199)179-103(71-186)124(206)174-97(65-77-38-45-83(187)46-39-77)118(200)169-92(33-19-59-160-136(151)152)115(197)178-101(69-184)122(204)162-75(3)108(190)155-54-14-10-29-95(131(213)214)171-125(207)104-72-215-216-73-105(181-121(203)100(68-80-37-44-81-23-5-6-24-82(81)64-80)173-114(196)89(30-16-56-157-133(145)146)164-110(192)86(141)26-15-55-156-132(143)144)126(208)175-98(66-78-40-47-84(188)48-41-78)119(201)167-90(31-17-57-158-134(147)148)111(193)165-88(27-8-12-52-139)113(195)170-94(28-9-13-53-140)130(212)183-62-22-36-107(183)128(210)176-99(67-79-42-49-85(189)50-43-79)120(202)168-91(32-18-58-159-135(149)150)112(194)166-93(116(198)180-104)34-20-60-161-137(153)154/h5-6,23-24,37-50,64,74-76,86-107,184-189H,7-22,25-36,51-63,65-73,138-142H2,1-4H3,(H,155,190)(H,162,204)(H,163,209)(H,164,192)(H,165,193)(H,166,194)(H,167,201)(H,168,202)(H,169,200)(H,170,195)(H,171,207)(H,172,205)(H,173,196)(H,174,206)(H,175,208)(H,176,210)(H,177,191)(H,178,197)(H,179,199)(H,180,198)(H,181,203)(H,213,214)(H4,143,144,156)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)/t75-,76-,86-,87-,88-,89-,90-,91-,92-,93-,94+,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 92 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196260
(CHEMBL3914095)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C136H215N43O31S2/c1-73(2)62-95(167-123(201)102(70-182)174-128(206)107(74(3)4)177-127(205)106-36-22-60-178(106)129(207)87(141)26-9-13-51-137)117(195)173-101(69-181)122(200)169-96(64-77-38-45-83(183)46-39-77)116(194)159-76(6)109(187)172-100(68-180)121(199)158-75(5)108(186)152-54-16-12-30-94(131(209)210)166-124(202)103-71-211-212-72-104(176-120(198)99(67-80-37-44-81-24-7-8-25-82(81)63-80)168-114(192)89(31-18-56-154-133(144)145)160-110(188)86(140)27-17-55-153-132(142)143)125(203)170-97(65-78-40-47-84(184)48-41-78)118(196)163-90(32-19-57-155-134(146)147)111(189)161-88(28-10-14-52-138)113(191)165-93(29-11-15-53-139)130(208)179-61-23-35-105(179)126(204)171-98(66-79-42-49-85(185)50-43-79)119(197)164-91(33-20-58-156-135(148)149)112(190)162-92(115(193)175-103)34-21-59-157-136(150)151/h7-8,24-25,37-50,63,73-76,86-107,180-185H,9-23,26-36,51-62,64-72,137-141H2,1-6H3,(H,152,186)(H,158,199)(H,159,194)(H,160,188)(H,161,189)(H,162,190)(H,163,196)(H,164,197)(H,165,191)(H,166,202)(H,167,201)(H,168,192)(H,169,200)(H,170,203)(H,171,204)(H,172,187)(H,173,195)(H,174,206)(H,175,193)(H,176,198)(H,177,205)(H,209,210)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H4,150,151,157)/t75-,76-,86-,87-,88-,89-,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 40 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196243
(CHEMBL3923006)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C147H221N41O32S2/c1-86(2)75-108(177-134(208)114(82-189)184-132(206)112(78-87-38-48-94(49-39-87)121(195)93-24-4-3-5-25-93)182-138(212)118-36-21-67-187(118)140(214)100(152)27-8-12-57-148)129(203)183-115(83-190)135(209)178-109(77-88-41-50-96(191)51-42-88)123(197)164-66-70-219-72-74-220-73-71-218-69-56-120(194)163-60-15-11-31-107(142(216)217)176-136(210)116-84-221-222-85-117(186-133(207)113(81-91-40-47-92-23-6-7-26-95(92)76-91)179-127(201)102(32-17-62-166-144(155)156)170-122(196)99(151)28-16-61-165-143(153)154)137(211)180-110(79-89-43-52-97(192)53-44-89)130(204)173-103(33-18-63-167-145(157)158)124(198)171-101(29-9-13-58-149)126(200)175-106(30-10-14-59-150)141(215)188-68-22-37-119(188)139(213)181-111(80-90-45-54-98(193)55-46-90)131(205)174-104(34-19-64-168-146(159)160)125(199)172-105(128(202)185-116)35-20-65-169-147(161)162/h3-7,23-26,38-55,76,86,99-119,189-193H,8-22,27-37,56-75,77-85,148-152H2,1-2H3,(H,163,194)(H,164,197)(H,170,196)(H,171,198)(H,172,199)(H,173,204)(H,174,205)(H,175,200)(H,176,210)(H,177,208)(H,178,209)(H,179,201)(H,180,211)(H,181,213)(H,182,212)(H,183,203)(H,184,206)(H,185,202)(H,186,207)(H,216,217)(H4,153,154,165)(H4,155,156,166)(H4,157,158,167)(H4,159,160,168)(H4,161,162,169)/t99-,100-,101-,102-,103-,104-,105-,106+,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 207 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196258
(CHEMBL3924080)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C146H228N46O31S2/c1-81(2)69-104(180-132(213)111(77-195)187-137(218)116(82(3)4)190-136(217)115-42-25-67-191(115)138(219)95(151)31-11-15-57-147)125(206)186-110(76-194)131(212)182-105(73-86-48-55-93(56-49-86)223-78-87-27-7-6-8-28-87)126(207)177-100(39-23-65-169-145(160)161)123(204)185-109(75-193)130(211)171-83(5)117(198)164-60-18-14-35-103(140(221)222)179-133(214)112-79-224-225-80-113(189-129(210)108(74-88-43-50-89-29-9-10-30-90(89)70-88)181-122(203)97(36-20-62-166-142(154)155)172-118(199)94(150)32-19-61-165-141(152)153)134(215)183-106(71-84-44-51-91(196)52-45-84)127(208)175-98(37-21-63-167-143(156)157)119(200)173-96(33-12-16-58-148)121(202)178-102(34-13-17-59-149)139(220)192-68-26-41-114(192)135(216)184-107(72-85-46-53-92(197)54-47-85)128(209)176-99(38-22-64-168-144(158)159)120(201)174-101(124(205)188-112)40-24-66-170-146(162)163/h6-10,27-30,43-56,70,81-83,94-116,193-197H,11-26,31-42,57-69,71-80,147-151H2,1-5H3,(H,164,198)(H,171,211)(H,172,199)(H,173,200)(H,174,201)(H,175,208)(H,176,209)(H,177,207)(H,178,202)(H,179,214)(H,180,213)(H,181,203)(H,182,212)(H,183,215)(H,184,216)(H,185,204)(H,186,206)(H,187,218)(H,188,205)(H,189,210)(H,190,217)(H,221,222)(H4,152,153,165)(H4,154,155,166)(H4,156,157,167)(H4,158,159,168)(H4,160,161,169)(H4,162,163,170)/t83-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 138 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196257
(CHEMBL3903301)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C150H226N46O32S2/c1-83(2)71-107(184-136(219)114(79-198)192-133(216)111(73-85-41-51-92(52-42-85)120(203)91-26-5-4-6-27-91)189-140(223)118-39-23-69-195(118)142(225)98(155)29-9-13-59-151)129(212)191-115(80-199)137(220)186-108(74-86-44-53-94(200)54-45-86)130(213)181-103(37-21-67-173-149(164)165)127(210)190-113(78-197)135(218)175-84(3)121(204)168-62-16-12-33-106(144(227)228)183-138(221)116-81-229-230-82-117(194-134(217)112(77-89-43-50-90-25-7-8-28-93(90)72-89)185-126(209)100(34-18-64-170-146(158)159)176-122(205)97(154)30-17-63-169-145(156)157)139(222)187-109(75-87-46-55-95(201)56-47-87)131(214)179-101(35-19-65-171-147(160)161)123(206)177-99(31-10-14-60-152)125(208)182-105(32-11-15-61-153)143(226)196-70-24-40-119(196)141(224)188-110(76-88-48-57-96(202)58-49-88)132(215)180-102(36-20-66-172-148(162)163)124(207)178-104(128(211)193-116)38-22-68-174-150(166)167/h4-8,25-28,41-58,72,83-84,97-119,197-202H,9-24,29-40,59-71,73-82,151-155H2,1-3H3,(H,168,204)(H,175,218)(H,176,205)(H,177,206)(H,178,207)(H,179,214)(H,180,215)(H,181,213)(H,182,208)(H,183,221)(H,184,219)(H,185,209)(H,186,220)(H,187,222)(H,188,224)(H,189,223)(H,190,210)(H,191,212)(H,192,216)(H,193,211)(H,194,217)(H,227,228)(H4,156,157,169)(H4,158,159,170)(H4,160,161,171)(H4,162,163,172)(H4,164,165,173)(H4,166,167,174)/t84-,97-,98-,99-,100-,101-,102-,103-,104-,105+,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 52 | n/a | n/a | n/a | n/a |
Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50196251
(CHEMBL3912312)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)c1cc2ccccc2[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O |r| Show InChI InChI=1S/C144H221N47O31S2/c1-78(2)66-102(179-130(213)109(75-194)186-135(218)114(101-72-86-26-6-7-29-92(86)170-101)189-134(217)113-39-22-64-190(113)136(219)91(149)27-8-12-54-145)123(206)185-108(74-193)129(212)181-103(68-80-41-48-87(195)49-42-80)124(207)176-97(36-20-62-167-143(158)159)121(204)184-107(73-192)128(211)169-79(3)115(198)162-57-15-11-32-100(138(221)222)178-131(214)110-76-223-224-77-111(188-127(210)106(71-83-40-47-84-24-4-5-25-85(84)67-83)180-120(203)94(33-17-59-164-140(152)153)171-116(199)90(148)28-16-58-163-139(150)151)132(215)182-104(69-81-43-50-88(196)51-44-81)125(208)174-95(34-18-60-165-141(154)155)117(200)172-93(30-9-13-55-146)119(202)177-99(31-10-14-56-147)137(220)191-65-23-38-112(191)133(216)183-105(70-82-45-52-89(197)53-46-82)126(209)175-96(35-19-61-166-142(156)157)118(201)173-98(122(205)187-110)37-21-63-168-144(160)161/h4-7,24-26,29,40-53,67,72,78-79,90-91,93-100,102-114,170,192-197H,8-23,27-28,30-39,54-66,68-71,73-77,145-149H2,1-3H3,(H,162,198)(H,169,211)(H,171,199)(H,172,200)(H,173,201)(H,174,208)(H,175,209)(H,176,207)(H,177,202)(H,178,214)(H,179,213)(H,180,203)(H,181,212)(H,182,215)(H,183,216)(H,184,204)(H,185,206)(H,186,218)(H,187,205)(H,188,210)(H,189,217)(H,221,222)(H4,150,151,163)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)/t79-,90-,91-,93-,94-,95-,96-,97-,98-,99+,100-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1 | PDB
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Universit£ de Sherbrooke
Curated by ChEMBL
| Assay Description
Agonist activity at HA-tagged human CXCR4 receptor expressed in HEK293 cells co-transfected with Galphai1-91-RlucII, Gbeta1, and GFP10-G-gamma1 incub... |
J Med Chem 59: 7512-24 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00566
BindingDB Entry DOI: 10.7270/Q2MP5576 |
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Ligand-Target Pair | |
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