Found 2 hits Enz. Inhib. hit(s) with Target = 'C-X-C chemokine receptor type 4' and Ligand = 'BDBM50196270' 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)) | 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)) | 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 | |
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