Reaction Details Report a problem with these data
Target
C-C chemokine receptor type 5
Ligand
BDBM50313886
Substrate
n/a
Meas. Tech.
ChEMBL_615454 (CHEMBL1107772)
IC50
27±n/a nM
Citation
 Lemoine, RC; Petersen, AC; Setti, L; Chen, L; Wanner, J; Jekle, A; Heilek, G; deRosier, A; Ji, C; Rotstein, DM Evaluation of a 4-aminopiperidine replacement in several series of CCR5 antagonists. Bioorg Med Chem Lett 20:1830-3 (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:
BDBM50313886
Synonyms:
CHEMBL1077365 | trans-(5S)-5-butyl-3-((4-cyclopropoxycyclohexyl)methyl)-9-((3aR,6aS)-2-(4,6-dimethylpyrimidine-5-carbonyl)octahydrocyclopenta[c]pyrrol-5-yl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
Type:
Small organic molecule
Emp. Form.:
C36H55N5O4
Mol. Mass.:
621.853
SMILES:
CCCC[C@H]1CN(C[C@H]2CC[C@@H](CC2)OC2CC2)C(=O)OC11CCN(CC1)C1C[C@H]2CN(C[C@H]2C1)C(=O)c1c(C)ncnc1C |r,wU:8.7,wD:29.33,33.36,4.3,11.14,(22.73,-44.79,;21.19,-44.79,;20.43,-46.13,;18.89,-46.13,;18.12,-47.47,;16.58,-47.47,;15.81,-48.81,;14.27,-48.81,;13.5,-47.48,;11.95,-47.49,;11.18,-46.15,;11.96,-44.82,;13.5,-44.82,;14.26,-46.15,;11.19,-43.48,;11.96,-42.15,;13.3,-41.38,;11.96,-40.61,;16.59,-50.15,;15.82,-51.48,;18.14,-50.15,;18.9,-48.81,;19.68,-47.49,;21.22,-47.5,;21.99,-48.83,;21.21,-50.17,;19.66,-50.15,;23.53,-48.84,;24.43,-50.09,;25.9,-49.62,;27.36,-50.11,;28.27,-48.87,;27.37,-47.62,;25.9,-48.08,;24.44,-47.6,;29.81,-48.87,;30.59,-47.54,;30.57,-50.21,;29.79,-51.54,;28.25,-51.53,;30.56,-52.87,;32.1,-52.88,;32.87,-51.54,;32.11,-50.21,;32.88,-48.88,)|
Structure:
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