Reaction Details Report a problem with these data
Target
C-C chemokine receptor type 5
Ligand
BDBM50331659
Substrate
n/a
Meas. Tech.
ChEMBL_687623 (CHEMBL1290947)
IC50
1.7±n/a nM
Citation
 Duan, M; Peckham, J; Edelstein, M; Ferris, R; Kazmierski, WM; Spaltenstein, A; Wheelan, P; Xiong, Z Discovery of N-benzyl-N'-(4-pipyridinyl)urea CCR5 antagonists as anti-HIV-1 agents (I): optimization of the amine portion. Bioorg Med Chem Lett 20:7397-400 (2010) [PubMed]  Article 
Target
Name:
C-C chemokine receptor type 5
Synonyms:
C-C CKR-5 | C-C chemokine receptor type 5 | CC-CKR-5 | CCR-5 | CCR5 | CCR5/mu opioid receptor complex | CCR5_HUMAN | CD_antigen=CD195 | CHEMR13 | CMKBR5 | HIV-1 fusion coreceptor
Type:
Enzyme
Mol. Mass.:
40540.21
Organism:
Homo sapiens (Human)
Description:
P51681
Residue:
352
Sequence:
MDYQVSSPIYDINYYTSEPCQKINVKQIAARLLPPLYSLVFIFGFVGNMLVILILINCKRLKSMTDIYLLNLAISDLFFLLTVPFWAHYAAAQWDFGNTMCQLLTGLYFIGFFSGIFFIILLTIDRYLAVVHAVFALKARTVTFGVVTSVITWVVAVFASLPGIIFTRSQKEGLHYTCSSHFPYSQYQFWKNFQTLKIVILGLVLPLLVMVICYSGILKTLLRCRNEKKRHRAVRLIFTIMIVYFLFWAPYNIVLLLNTFQEFFGLNNCSSSNRLDQAMQVTETLGMTHCCINPIIYAFVGEKFRNYLLVFFQKHIAKRFCKCCSIFQQEAPERASSVYTRSTGEQEISVGL
  
Inhibitor
Name:
BDBM50331659
Synonyms:
CHEMBL1288663 | N-tert-butyl-4-chloro-5-(4-(2-(4-(3-(4-cyanobenzyl)-1-(3-fluorophenyl)ureido)piperidin-1-yl)ethyl)-4-(3-fluorophenyl)piperidine-1-carbonyl)-2-fluorobenzenesulfonamide
Type:
Small organic molecule
Emp. Form.:
C44H48ClF3N6O4S
Mol. Mass.:
849.403
SMILES:
CC(C)(C)NS(=O)(=O)c1cc(C(=O)N2CCC(CCN3CCC(CC3)N(C(=O)NCc3ccc(cc3)C#N)c3cccc(F)c3)(CC2)c2cccc(F)c2)c(Cl)cc1F
Structure:
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