Found 2 hits Enz. Inhib. hit(s) with Target = 'C-X-C chemokine receptor type 4' and Ligand = 'BDBM50196275' 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)) | 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)) | 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 | |
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