Found 61 hits with Last Name = 'schooley' and Initial = 'rt' 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)) | BDBM50603567
(CHEMBL5172755)Show SMILES NC(=N)NCCC[C@H](NCc1ccccn1)C(=O)NCc1ccc(CNCCCNC2CCCCC2)cc1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114150
BindingDB Entry DOI: 10.7270/Q26W9G5W |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50035696
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1 Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| | n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50035696
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1 Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114150
BindingDB Entry DOI: 10.7270/Q26W9G5W |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50603567
(CHEMBL5172755)Show SMILES NC(=N)NCCC[C@H](NCc1ccccn1)C(=O)NCc1ccc(CNCCCNC2CCCCC2)cc1 |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114150
BindingDB Entry DOI: 10.7270/Q26W9G5W |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50524293
(CHEMBL4542285)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(O)=O |r| Show InChI InChI=1S/C122H206N46O33S/c1-62(2)49-69(127)98(180)146-58-93(176)148-63(3)97(179)163-85(59-169)111(193)157-79(50-66-56-145-70-26-9-8-25-68(66)70)106(188)158-80(51-67-57-139-61-147-67)107(189)156-78(34-22-46-144-122(137)138)116(198)167-47-23-36-88(167)113(195)160-83(55-94(177)178)110(192)154-74(29-12-16-40-125)102(184)151-73(28-11-15-39-124)101(183)150-71(31-19-43-141-119(131)132)99(181)140-42-18-6-7-37-92(175)149-72(27-10-14-38-123)100(182)153-76(32-20-44-142-120(133)134)103(185)152-75(30-13-17-41-126)104(186)165-95(64(4)170)114(196)161-82(53-90(129)173)108(190)159-81(52-89(128)172)109(191)162-84(54-91(130)174)117(199)168-48-24-35-87(168)112(194)155-77(33-21-45-143-121(135)136)105(187)166-96(65(5)171)115(197)164-86(60-202)118(200)201/h8-9,25-26,56-57,61-65,69,71-88,95-96,145,169-171,202H,6-7,10-24,27-55,58-60,123-127H2,1-5H3,(H2,128,172)(H2,129,173)(H2,130,174)(H,139,147)(H,140,181)(H,146,180)(H,148,176)(H,149,175)(H,150,183)(H,151,184)(H,152,185)(H,153,182)(H,154,192)(H,155,194)(H,156,189)(H,157,193)(H,158,188)(H,159,190)(H,160,195)(H,161,196)(H,162,191)(H,163,179)(H,164,197)(H,165,186)(H,166,187)(H,177,178)(H,200,201)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)/t63-,64-,65-,69-,71-,72+,73-,74-,75+,76+,77+,78-,79-,80-,81+,82+,83-,84+,85-,86+,87+,88-,95+,96+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50524293
(CHEMBL4542285)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(O)=O |r| Show InChI InChI=1S/C122H206N46O33S/c1-62(2)49-69(127)98(180)146-58-93(176)148-63(3)97(179)163-85(59-169)111(193)157-79(50-66-56-145-70-26-9-8-25-68(66)70)106(188)158-80(51-67-57-139-61-147-67)107(189)156-78(34-22-46-144-122(137)138)116(198)167-47-23-36-88(167)113(195)160-83(55-94(177)178)110(192)154-74(29-12-16-40-125)102(184)151-73(28-11-15-39-124)101(183)150-71(31-19-43-141-119(131)132)99(181)140-42-18-6-7-37-92(175)149-72(27-10-14-38-123)100(182)153-76(32-20-44-142-120(133)134)103(185)152-75(30-13-17-41-126)104(186)165-95(64(4)170)114(196)161-82(53-90(129)173)108(190)159-81(52-89(128)172)109(191)162-84(54-91(130)174)117(199)168-48-24-35-87(168)112(194)155-77(33-21-45-143-121(135)136)105(187)166-96(65(5)171)115(197)164-86(60-202)118(200)201/h8-9,25-26,56-57,61-65,69,71-88,95-96,145,169-171,202H,6-7,10-24,27-55,58-60,123-127H2,1-5H3,(H2,128,172)(H2,129,173)(H2,130,174)(H,139,147)(H,140,181)(H,146,180)(H,148,176)(H,149,175)(H,150,183)(H,151,184)(H,152,185)(H,153,182)(H,154,192)(H,155,194)(H,156,189)(H,157,193)(H,158,188)(H,159,190)(H,160,195)(H,161,196)(H,162,191)(H,163,179)(H,164,197)(H,165,186)(H,166,187)(H,177,178)(H,200,201)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)/t63-,64-,65-,69-,71-,72+,73-,74-,75+,76+,77+,78-,79-,80-,81+,82+,83-,84+,85-,86+,87+,88-,95+,96+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence anal... |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50524292
(CHEMBL4521504)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O |r| Show InChI InChI=1S/C123H207N47O30S/c1-7-66(4)98(118(199)161-81(34-23-47-144-122(135)136)110(191)160-82(38-39-92(129)172)105(186)152-68(6)101(182)163-85(52-70-57-139-63-149-70)113(194)168-90(62-201)99(130)180)169-115(196)87(54-96(176)177)154-95(175)60-148-104(185)75(28-12-16-40-124)155-109(190)80(33-22-46-143-121(133)134)158-106(187)77(29-13-17-41-125)153-93(173)37-9-8-20-44-141-103(184)76(32-21-45-142-120(131)132)156-107(188)78(30-14-18-42-126)157-108(189)79(31-15-19-43-127)159-114(195)88(55-97(178)179)166-117(198)91-36-25-49-170(91)119(200)83(35-24-48-145-123(137)138)162-112(193)86(53-71-58-140-64-150-71)165-111(192)84(51-69-56-146-74-27-11-10-26-72(69)74)164-116(197)89(61-171)167-100(181)67(5)151-94(174)59-147-102(183)73(128)50-65(2)3/h10-11,26-27,56-58,63-68,73,75-91,98,146,171,201H,7-9,12-25,28-55,59-62,124-128H2,1-6H3,(H2,129,172)(H2,130,180)(H,139,149)(H,140,150)(H,141,184)(H,147,183)(H,148,185)(H,151,174)(H,152,186)(H,153,173)(H,154,175)(H,155,190)(H,156,188)(H,157,189)(H,158,187)(H,159,195)(H,160,191)(H,161,199)(H,162,193)(H,163,182)(H,164,197)(H,165,192)(H,166,198)(H,167,181)(H,168,194)(H,169,196)(H,176,177)(H,178,179)(H4,131,132,142)(H4,133,134,143)(H4,135,136,144)(H4,137,138,145)/t66-,67+,68-,73+,75-,76+,77-,78+,79+,80-,81-,82-,83+,84+,85-,86+,87-,88+,89+,90-,91+,98-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence anal... |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421849
(CHEMBL5283078)Show SMILES CCOC(=O)C1CNc2c(OC)cc(Cc3cnc(N)nc3N)c(OC)c2C1 Show InChI InChI=1S/C19H25N5O4/c1-4-28-18(25)12-6-13-15(22-9-12)14(26-2)7-10(16(13)27-3)5-11-8-23-19(21)24-17(11)20/h7-8,12,22H,4-6,9H2,1-3H3,(H4,20,21,23,24) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50524292
(CHEMBL4521504)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O |r| Show InChI InChI=1S/C123H207N47O30S/c1-7-66(4)98(118(199)161-81(34-23-47-144-122(135)136)110(191)160-82(38-39-92(129)172)105(186)152-68(6)101(182)163-85(52-70-57-139-63-149-70)113(194)168-90(62-201)99(130)180)169-115(196)87(54-96(176)177)154-95(175)60-148-104(185)75(28-12-16-40-124)155-109(190)80(33-22-46-143-121(133)134)158-106(187)77(29-13-17-41-125)153-93(173)37-9-8-20-44-141-103(184)76(32-21-45-142-120(131)132)156-107(188)78(30-14-18-42-126)157-108(189)79(31-15-19-43-127)159-114(195)88(55-97(178)179)166-117(198)91-36-25-49-170(91)119(200)83(35-24-48-145-123(137)138)162-112(193)86(53-71-58-140-64-150-71)165-111(192)84(51-69-56-146-74-27-11-10-26-72(69)74)164-116(197)89(61-171)167-100(181)67(5)151-94(174)59-147-102(183)73(128)50-65(2)3/h10-11,26-27,56-58,63-68,73,75-91,98,146,171,201H,7-9,12-25,28-55,59-62,124-128H2,1-6H3,(H2,129,172)(H2,130,180)(H,139,149)(H,140,150)(H,141,184)(H,147,183)(H,148,185)(H,151,174)(H,152,186)(H,153,173)(H,154,175)(H,155,190)(H,156,188)(H,157,189)(H,158,187)(H,159,195)(H,160,191)(H,161,199)(H,162,193)(H,163,182)(H,164,197)(H,165,192)(H,166,198)(H,167,181)(H,168,194)(H,169,196)(H,176,177)(H,178,179)(H4,131,132,142)(H4,133,134,143)(H4,135,136,144)(H4,137,138,145)/t66-,67+,68-,73+,75-,76+,77-,78+,79+,80-,81-,82-,83+,84+,85-,86+,87-,88+,89+,90-,91+,98-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50612662
(CHEMBL5280362)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N(CCCCCC(O)=O)[C@@H](CCCCN[C@H](CS)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)C(N)=O |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50612663
(CHEMBL5280204)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N(CCCCCC(O)=O)[C@H](CCCCN[C@@H](CS)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(N)=O)C(N)=O |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421854
(CHEMBL5269411)Show InChI InChI=1S/C15H19N5/c1-9-4-5-18-13-3-2-10(7-12(9)13)6-11-8-19-15(17)20-14(11)16/h2-3,7-9,18H,4-6H2,1H3,(H4,16,17,19,20) | PDB
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More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50612661
(CHEMBL5290756)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N(CCCCCC(O)=O)[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H]([C@@H](C)O)C(N)=O |r| | PDB
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Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50612658
(CHEMBL5273020)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N(CCCCCC(O)=O)[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O |r| | PDB
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Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50035696
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1 Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 | PDB
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| Article
PubMed
| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421857
(CHEMBL5290852)Show InChI InChI=1S/C17H19N5O2/c1-23-5-6-24-14-9-11(7-12-3-2-4-20-15(12)14)8-13-10-21-17(19)22-16(13)18/h2-4,7,9-10H,5-6,8H2,1H3,(H4,18,19,21,22) | PDB
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| | n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
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Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50612660
(CHEMBL5267316)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N(CCCCCC(O)=O)[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@H](C)O)C(N)=O |r| | PDB
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Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50035696
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1 Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 | PDB
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| n/a | n/a | 51 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence anal... |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421853
(CHEMBL5282178)Show InChI InChI=1S/C15H16N6/c1-8-2-3-19-13-11(8)5-9(6-12(13)16)4-10-7-20-15(18)21-14(10)17/h2-3,5-7H,4,16H2,1H3,(H4,17,18,20,21) | PDB
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TBA
| |
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Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421860
(CHEMBL5283630)Show SMILES COc1cc(Cc2cnc(N)nc2N)cc2C(C)CCN(CCOC(C)=O)c12 Show InChI InChI=1S/C20H27N5O3/c1-12-4-5-25(6-7-28-13(2)26)18-16(12)9-14(10-17(18)27-3)8-15-11-23-20(22)24-19(15)21/h9-12H,4-8H2,1-3H3,(H4,21,22,23,24) | PDB
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| |
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More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421856
(CHEMBL5277914)Show InChI InChI=1S/C15H15N5/c1-9-4-5-18-13-3-2-10(7-12(9)13)6-11-8-19-15(17)20-14(11)16/h2-5,7-8H,6H2,1H3,(H4,16,17,19,20) | PDB
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| | n/a | n/a | 69 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421859
(CHEMBL5285076)Show InChI InChI=1S/C16H20ClN5/c1-8-3-9(2)21-14-12(8)5-10(6-13(14)17)4-11-7-20-16(19)22-15(11)18/h5-9,21H,3-4H2,1-2H3,(H4,18,19,20,22) | PDB
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| | n/a | n/a | 81 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
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More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50612657
(CHEMBL5281510)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N(CCCCCC(O)=O)[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| | PDB
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| |
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More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421861
(CHEMBL5275975)Show InChI InChI=1S/C14H13N5/c15-13-11(8-18-14(16)19-13)7-9-3-4-12-10(6-9)2-1-5-17-12/h1-6,8H,7H2,(H4,15,16,18,19) | PDB
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TBA
| |
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More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421849
(CHEMBL5283078)Show SMILES CCOC(=O)C1CNc2c(OC)cc(Cc3cnc(N)nc3N)c(OC)c2C1 Show InChI InChI=1S/C19H25N5O4/c1-4-28-18(25)12-6-13-15(22-9-12)14(26-2)7-10(16(13)27-3)5-11-8-23-19(21)24-17(11)20/h7-8,12,22H,4-6,9H2,1-3H3,(H4,20,21,23,24) | PDB
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| |
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More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421863
(CHEMBL5277386)Show InChI InChI=1S/C17H19N5O/c1-9-4-10(2)21-15-13(9)6-11(7-14(15)23-3)5-12-8-20-17(19)22-16(12)18/h4,6-8H,5H2,1-3H3,(H4,18,19,20,22) | PDB
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| | n/a | n/a | 122 | n/a | n/a | n/a | n/a | n/a | n/a |
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| |
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More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50524291
(CHEMBL4469971)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O |r| Show InChI InChI=1S/C151H249N45O36S2/c1-81(2)60-93(156)127(210)168-72-120(202)173-87(13)126(209)190-111(76-197)141(224)186-107(67-89-70-167-94-33-17-16-32-92(89)94)137(220)187-108(68-90-71-163-80-172-90)138(221)183-101(39-28-56-166-151(161)162)148(231)195-58-30-41-116(195)145(228)188-109(69-124(206)207)139(222)180-98(37-21-25-53-155)132(215)192-114(79-234)143(226)193-113(78-233)142(225)185-103(62-83(5)6)130(213)171-75-123(205)177-106(66-88-44-46-91(199)47-45-88)136(219)181-99(48-49-118(157)200)133(216)179-97(36-20-24-52-154)131(214)182-100(38-27-55-165-150(159)160)147(230)196-59-31-42-117(196)146(229)189-110(65-86(11)12)149(232)194-57-29-40-115(194)144(227)164-54-26-14-15-43-119(201)174-96(35-19-23-51-153)128(211)169-73-121(203)175-104(63-84(7)8)134(217)184-102(61-82(3)4)129(212)170-74-122(204)176-105(64-85(9)10)135(218)191-112(77-198)140(223)178-95(125(158)208)34-18-22-50-152/h16-17,32-33,44-47,70-71,80-87,93,95-117,167,197-199,233-234H,14-15,18-31,34-43,48-69,72-79,152-156H2,1-13H3,(H2,157,200)(H2,158,208)(H,163,172)(H,164,227)(H,168,210)(H,169,211)(H,170,212)(H,171,213)(H,173,202)(H,174,201)(H,175,203)(H,176,204)(H,177,205)(H,178,223)(H,179,216)(H,180,222)(H,181,219)(H,182,214)(H,183,221)(H,184,217)(H,185,225)(H,186,224)(H,187,220)(H,188,228)(H,189,229)(H,190,209)(H,191,218)(H,192,215)(H,193,226)(H,206,207)(H4,159,160,165)(H4,161,162,166)/t87-,93-,95+,96+,97-,98-,99-,100-,101-,102+,103-,104+,105+,106-,107-,108-,109-,110-,111-,112+,113-,114-,115-,116-,117-/m1/s1 | PDB
UniProtKB/SwissProt
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UniChem
| Article
PubMed
| n/a | n/a | 147 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence anal... |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50524291
(CHEMBL4469971)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O |r| Show InChI InChI=1S/C151H249N45O36S2/c1-81(2)60-93(156)127(210)168-72-120(202)173-87(13)126(209)190-111(76-197)141(224)186-107(67-89-70-167-94-33-17-16-32-92(89)94)137(220)187-108(68-90-71-163-80-172-90)138(221)183-101(39-28-56-166-151(161)162)148(231)195-58-30-41-116(195)145(228)188-109(69-124(206)207)139(222)180-98(37-21-25-53-155)132(215)192-114(79-234)143(226)193-113(78-233)142(225)185-103(62-83(5)6)130(213)171-75-123(205)177-106(66-88-44-46-91(199)47-45-88)136(219)181-99(48-49-118(157)200)133(216)179-97(36-20-24-52-154)131(214)182-100(38-27-55-165-150(159)160)147(230)196-59-31-42-117(196)146(229)189-110(65-86(11)12)149(232)194-57-29-40-115(194)144(227)164-54-26-14-15-43-119(201)174-96(35-19-23-51-153)128(211)169-73-121(203)175-104(63-84(7)8)134(217)184-102(61-82(3)4)129(212)170-74-122(204)176-105(64-85(9)10)135(218)191-112(77-198)140(223)178-95(125(158)208)34-18-22-50-152/h16-17,32-33,44-47,70-71,80-87,93,95-117,167,197-199,233-234H,14-15,18-31,34-43,48-69,72-79,152-156H2,1-13H3,(H2,157,200)(H2,158,208)(H,163,172)(H,164,227)(H,168,210)(H,169,211)(H,170,212)(H,171,213)(H,173,202)(H,174,201)(H,175,203)(H,176,204)(H,177,205)(H,178,223)(H,179,216)(H,180,222)(H,181,219)(H,182,214)(H,183,221)(H,184,217)(H,185,225)(H,186,224)(H,187,220)(H,188,228)(H,189,229)(H,190,209)(H,191,218)(H,192,215)(H,193,226)(H,206,207)(H4,159,160,165)(H4,161,162,166)/t87-,93-,95+,96+,97-,98-,99-,100-,101-,102+,103-,104+,105+,106-,107-,108-,109-,110-,111-,112+,113-,114-,115-,116-,117-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 147 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421858
(CHEMBL5276826)Show InChI InChI=1S/C17H23N5/c1-3-22-7-6-11(2)14-9-12(4-5-15(14)22)8-13-10-20-17(19)21-16(13)18/h4-5,9-11H,3,6-8H2,1-2H3,(H4,18,19,20,21) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | n/a | n/a | 147 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421852
(CHEMBL5283007)Show InChI InChI=1S/C18H23N5O3/c1-10(24)26-9-12-5-13-3-11(6-15(25-2)16(13)21-7-12)4-14-8-22-18(20)23-17(14)19/h3,6,8,12,21H,4-5,7,9H2,1-2H3,(H4,19,20,22,23) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
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| CHEMBL
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UniChem
Similars
| | n/a | n/a | 156 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50524295
(CHEMBL4441528)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(O)=O)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(N)=O |r| Show InChI InChI=1S/C168H265N49O38S2/c1-92(2)71-105(173)141(231)188-85-134(222)192-97(11)140(230)212-126(88-218)157(247)207-121(79-101-83-187-106-42-21-20-41-104(101)106)154(244)208-122(80-102-84-182-91-191-102)155(245)202-114(49-33-67-186-168(180)181)164(254)216-69-35-51-130(216)161(251)210-124(82-138(227)228)156(246)199-110(46-25-29-63-172)148(238)213-128(90-257)159(249)214-127(89-256)158(248)204-116(73-94(5)6)142(232)189-87-136(224)195-118(78-100-54-56-103(219)57-55-100)151(241)200-112(58-59-132(174)220)149(239)197-109(45-24-28-62-171)146(236)201-113(48-32-66-185-167(178)179)163(253)217-70-36-52-131(217)162(252)211-125(75-96(9)10)165(255)215-68-34-50-129(215)160(250)183-64-30-14-19-53-133(221)193-107(43-22-26-60-169)144(234)196-108(44-23-27-61-170)145(235)198-111(47-31-65-184-166(176)177)147(237)205-119(76-98-37-15-12-16-38-98)152(242)206-120(77-99-39-17-13-18-40-99)153(243)209-123(81-137(225)226)143(233)190-86-135(223)194-117(74-95(7)8)150(240)203-115(139(175)229)72-93(3)4/h12-13,15-18,20-21,37-42,54-57,83-84,91-97,105,107-131,187,218-219,256-257H,14,19,22-36,43-53,58-82,85-90,169-173H2,1-11H3,(H2,174,220)(H2,175,229)(H,182,191)(H,183,250)(H,188,231)(H,189,232)(H,190,233)(H,192,222)(H,193,221)(H,194,223)(H,195,224)(H,196,234)(H,197,239)(H,198,235)(H,199,246)(H,200,241)(H,201,236)(H,202,245)(H,203,240)(H,204,248)(H,205,237)(H,206,242)(H,207,247)(H,208,244)(H,209,243)(H,210,251)(H,211,252)(H,212,230)(H,213,238)(H,214,249)(H,225,226)(H,227,228)(H4,176,177,184)(H4,178,179,185)(H4,180,181,186)/t97-,105-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 193 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50524295
(CHEMBL4441528)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@H](CS)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(O)=O)C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(N)=O |r| Show InChI InChI=1S/C168H265N49O38S2/c1-92(2)71-105(173)141(231)188-85-134(222)192-97(11)140(230)212-126(88-218)157(247)207-121(79-101-83-187-106-42-21-20-41-104(101)106)154(244)208-122(80-102-84-182-91-191-102)155(245)202-114(49-33-67-186-168(180)181)164(254)216-69-35-51-130(216)161(251)210-124(82-138(227)228)156(246)199-110(46-25-29-63-172)148(238)213-128(90-257)159(249)214-127(89-256)158(248)204-116(73-94(5)6)142(232)189-87-136(224)195-118(78-100-54-56-103(219)57-55-100)151(241)200-112(58-59-132(174)220)149(239)197-109(45-24-28-62-171)146(236)201-113(48-32-66-185-167(178)179)163(253)217-70-36-52-131(217)162(252)211-125(75-96(9)10)165(255)215-68-34-50-129(215)160(250)183-64-30-14-19-53-133(221)193-107(43-22-26-60-169)144(234)196-108(44-23-27-61-170)145(235)198-111(47-31-65-184-166(176)177)147(237)205-119(76-98-37-15-12-16-38-98)152(242)206-120(77-99-39-17-13-18-40-99)153(243)209-123(81-137(225)226)143(233)190-86-135(223)194-117(74-95(7)8)150(240)203-115(139(175)229)72-93(3)4/h12-13,15-18,20-21,37-42,54-57,83-84,91-97,105,107-131,187,218-219,256-257H,14,19,22-36,43-53,58-82,85-90,169-173H2,1-11H3,(H2,174,220)(H2,175,229)(H,182,191)(H,183,250)(H,188,231)(H,189,232)(H,190,233)(H,192,222)(H,193,221)(H,194,223)(H,195,224)(H,196,234)(H,197,239)(H,198,235)(H,199,246)(H,200,241)(H,201,236)(H,202,245)(H,203,240)(H,204,248)(H,205,237)(H,206,242)(H,207,247)(H,208,244)(H,209,243)(H,210,251)(H,211,252)(H,212,230)(H,213,238)(H,214,249)(H,225,226)(H,227,228)(H4,176,177,184)(H4,178,179,185)(H4,180,181,186)/t97-,105-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 193 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence anal... |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421862
(CHEMBL5291454)Show InChI InChI=1S/C15H15N5O/c1-21-12-7-9(5-10-3-2-4-18-13(10)12)6-11-8-19-15(17)20-14(11)16/h2-5,7-8H,6H2,1H3,(H4,16,17,19,20) | PDB
UniProtKB/SwissProt
antibodypedia
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| CHEMBL
PC cid
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UniChem
Similars
| | n/a | n/a | 194 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50603567
(CHEMBL5172755)Show SMILES NC(=N)NCCC[C@H](NCc1ccccn1)C(=O)NCc1ccc(CNCCCNC2CCCCC2)cc1 |r| | PDB
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antibodypedia
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| n/a | n/a | 236 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114150
BindingDB Entry DOI: 10.7270/Q26W9G5W |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421851
(CHEMBL5273456)Show InChI InChI=1S/C18H25N5O2/c1-3-23-9-12(10-24)6-13-4-11(7-15(25-2)16(13)23)5-14-8-21-18(20)22-17(14)19/h4,7-8,12,24H,3,5-6,9-10H2,1-2H3,(H4,19,20,21,22) | PDB
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| | n/a | n/a | 312 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50035696
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1 Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 | PDB
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TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50035696
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1 Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 | PDB
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| n/a | n/a | 320 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114150
BindingDB Entry DOI: 10.7270/Q26W9G5W |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50035696
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1 Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 | PDB
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TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421855
(CHEMBL5266216)Show InChI InChI=1S/C16H21N5O2/c1-23-13-5-9(3-12-7-20-16(18)21-15(12)17)2-11-4-10(8-22)6-19-14(11)13/h2,5,7,10,19,22H,3-4,6,8H2,1H3,(H4,17,18,20,21) | PDB
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| | n/a | n/a | 354 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
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More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50524297
(CHEMBL4565225)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(N)=O |r| Show InChI InChI=1S/C64H104N24O15/c1-34(2)25-39(67)54(95)77-31-50(90)79-35(3)53(94)87-48(32-89)60(101)84-45(26-36-29-76-40-14-5-4-13-38(36)40)57(98)85-46(27-37-30-73-33-78-37)58(99)83-44(18-11-23-75-64(71)72)62(103)88-24-12-19-49(88)61(102)86-47(28-51(91)92)59(100)82-43(16-7-9-21-66)56(97)81-42(15-6-8-20-65)55(96)80-41(52(68)93)17-10-22-74-63(69)70/h4-5,13-14,29-30,33-35,39,41-49,76,89H,6-12,15-28,31-32,65-67H2,1-3H3,(H2,68,93)(H,73,78)(H,77,95)(H,79,90)(H,80,96)(H,81,97)(H,82,100)(H,83,99)(H,84,101)(H,85,98)(H,86,102)(H,87,94)(H,91,92)(H4,69,70,74)(H4,71,72,75)/t35-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 474 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence anal... |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50524297
(CHEMBL4565225)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(N)=O |r| Show InChI InChI=1S/C64H104N24O15/c1-34(2)25-39(67)54(95)77-31-50(90)79-35(3)53(94)87-48(32-89)60(101)84-45(26-36-29-76-40-14-5-4-13-38(36)40)57(98)85-46(27-37-30-73-33-78-37)58(99)83-44(18-11-23-75-64(71)72)62(103)88-24-12-19-49(88)61(102)86-47(28-51(91)92)59(100)82-43(16-7-9-21-66)56(97)81-42(15-6-8-20-65)55(96)80-41(52(68)93)17-10-22-74-63(69)70/h4-5,13-14,29-30,33-35,39,41-49,76,89H,6-12,15-28,31-32,65-67H2,1-3H3,(H2,68,93)(H,73,78)(H,77,95)(H,79,90)(H,80,96)(H,81,97)(H,82,100)(H,83,99)(H,84,101)(H,85,98)(H,86,102)(H,87,94)(H,91,92)(H4,69,70,74)(H4,71,72,75)/t35-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| | n/a | n/a | 531 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Stromal cell-derived factor 1
(Homo sapiens (Human)) | BDBM50035696
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1 Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| | n/a | n/a | 608 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50524290
(CHEMBL4526799)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(N)=O |r| Show InChI InChI=1S/C52H80N18O13/c1-27(2)18-32(54)45(77)61-24-41(72)63-28(3)44(76)69-39(25-71)49(81)66-36(19-29-22-60-33-11-5-4-10-31(29)33)46(78)67-37(20-30-23-58-26-62-30)47(79)65-35(13-8-16-59-52(56)57)51(83)70-17-9-14-40(70)50(82)68-38(21-42(73)74)48(80)64-34(43(55)75)12-6-7-15-53/h4-5,10-11,22-23,26-28,32,34-40,60,71H,6-9,12-21,24-25,53-54H2,1-3H3,(H2,55,75)(H,58,62)(H,61,77)(H,63,72)(H,64,80)(H,65,79)(H,66,81)(H,67,78)(H,68,82)(H,69,76)(H,73,74)(H4,56,57,59)/t28-,32-,34-,35-,36-,37-,38-,39-,40-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 615 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Competitive binding affinity to CXCR4 in human SupT1 cells incubated for 40 mins by 12G5 antibody based fluorescence analysis |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
Stromal cell-derived factor 1
(Homo sapiens (Human)) | BDBM50421849
(CHEMBL5283078)Show SMILES CCOC(=O)C1CNc2c(OC)cc(Cc3cnc(N)nc3N)c(OC)c2C1 Show InChI InChI=1S/C19H25N5O4/c1-4-28-18(25)12-6-13-15(22-9-12)14(26-2)7-10(16(13)27-3)5-11-8-23-19(21)24-17(11)20/h7-8,12,22H,4-6,9H2,1-3H3,(H4,20,21,23,24) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | n/a | n/a | 621 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50035696
(1,1''-{1,4-phenylenebis(methylene)}-bis{1,4,8,11-t...)Show SMILES C(N1CCCNCCNCCCNCC1)c1ccc(CN2CCCNCCNCCCNCC2)cc1 Show InChI InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 625 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114150
BindingDB Entry DOI: 10.7270/Q26W9G5W |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421848
(CHEMBL5278283)Show InChI InChI=1S/C15H19N5/c1-20-6-2-3-11-7-10(4-5-13(11)20)8-12-9-18-15(17)19-14(12)16/h4-5,7,9H,2-3,6,8H2,1H3,(H4,16,17,18,19) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | n/a | n/a | 699 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50612658
(CHEMBL5273020)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N(CCCCCC(O)=O)[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O |r| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | 870 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50524290
(CHEMBL4526799)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(N)=O |r| Show InChI InChI=1S/C52H80N18O13/c1-27(2)18-32(54)45(77)61-24-41(72)63-28(3)44(76)69-39(25-71)49(81)66-36(19-29-22-60-33-11-5-4-10-31(29)33)46(78)67-37(20-30-23-58-26-62-30)47(79)65-35(13-8-16-59-52(56)57)51(83)70-17-9-14-40(70)50(82)68-38(21-42(73)74)48(80)64-34(43(55)75)12-6-7-15-53/h4-5,10-11,22-23,26-28,32,34-40,60,71H,6-9,12-21,24-25,53-54H2,1-3H3,(H2,55,75)(H,58,62)(H,61,77)(H,63,72)(H,64,80)(H,65,79)(H,66,81)(H,67,78)(H,68,82)(H,69,76)(H,73,74)(H4,56,57,59)/t28-,32-,34-,35-,36-,37-,38-,39-,40-/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Competitive binding affinity to CXCR4 receptor (unknown origin) expressed in CHO cells incubated for 40 mins by 12G5 antibody based fluorescence anal... |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50421864
(CHEMBL5283015)Show InChI InChI=1S/C15H16N6/c1-8-4-5-19-11-3-2-9(13(16)12(8)11)6-10-7-20-15(18)21-14(10)17/h2-5,7H,6,16H2,1H3,(H4,17,18,20,21) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| | n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
C-X-C chemokine receptor type 4
(Homo sapiens (Human)) | BDBM50524293
(CHEMBL4542285)Show SMILES CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(O)=O |r| Show InChI InChI=1S/C122H206N46O33S/c1-62(2)49-69(127)98(180)146-58-93(176)148-63(3)97(179)163-85(59-169)111(193)157-79(50-66-56-145-70-26-9-8-25-68(66)70)106(188)158-80(51-67-57-139-61-147-67)107(189)156-78(34-22-46-144-122(137)138)116(198)167-47-23-36-88(167)113(195)160-83(55-94(177)178)110(192)154-74(29-12-16-40-125)102(184)151-73(28-11-15-39-124)101(183)150-71(31-19-43-141-119(131)132)99(181)140-42-18-6-7-37-92(175)149-72(27-10-14-38-123)100(182)153-76(32-20-44-142-120(133)134)103(185)152-75(30-13-17-41-126)104(186)165-95(64(4)170)114(196)161-82(53-90(129)173)108(190)159-81(52-89(128)172)109(191)162-84(54-91(130)174)117(199)168-48-24-35-87(168)112(194)155-77(33-21-45-143-121(135)136)105(187)166-96(65(5)171)115(197)164-86(60-202)118(200)201/h8-9,25-26,56-57,61-65,69,71-88,95-96,145,169-171,202H,6-7,10-24,27-55,58-60,123-127H2,1-5H3,(H2,128,172)(H2,129,173)(H2,130,174)(H,139,147)(H,140,181)(H,146,180)(H,148,176)(H,149,175)(H,150,183)(H,151,184)(H,152,185)(H,153,182)(H,154,192)(H,155,194)(H,156,189)(H,157,193)(H,158,188)(H,159,190)(H,160,195)(H,161,196)(H,162,191)(H,163,179)(H,164,197)(H,165,186)(H,166,187)(H,177,178)(H,200,201)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)/t63-,64-,65-,69-,71-,72+,73-,74-,75+,76+,77+,78-,79-,80-,81+,82+,83-,84+,85-,86+,87+,88-,95+,96+/m1/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.87E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California San Diego
Curated by ChEMBL
| Assay Description
Antagonist activity at CXCR4 receptor in human SupT1 cells assessed as inhibition of SDF-1alpha-induced chemotaxis at preincubated for 2 hrs followed... |
Eur J Med Chem 172: 174-185 (2019)
Article DOI: 10.1016/j.ejmech.2019.03.056
BindingDB Entry DOI: 10.7270/Q2MS3X5P |
More data for this
Ligand-Target Pair | |
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