Reaction Details  Report a problem with these data
Target
C-C chemokine receptor type 5
Ligand
BDBM50313884
Substrate
n/a
Meas. Tech.
ChEMBL_615454 (CHEMBL1107772)
IC50
34±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:
BDBM50313884
Synonyms:
CHEMBL1077363 | trans-(5S)-5-butyl-9-((3aR,6aS)-2-(2,4-dimethylnicotinoyl)octahydrocyclopenta[c]pyrrol-5-yl)-3-((4-ethoxycyclohexyl)methyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
Type:
Small organic molecule
Emp. Form.:
C36H56N4O4
Mol. Mass.:
608.8542
SMILES:
CCCC[C@H]1CN(C[C@H]2CC[C@@H](CC2)OCC)C(=O)OC11CCN(CC1)C1C[C@H]2CN(C[C@H]2C1)C(=O)c1c(C)ccnc1C |r,wU:8.7,wD:28.31,32.34,4.3,11.14,(6,-35.54,;4.46,-35.54,;3.69,-36.88,;2.15,-36.88,;1.38,-38.22,;-.15,-38.22,;-.93,-39.56,;-2.47,-39.57,;-3.24,-38.23,;-4.78,-38.24,;-5.55,-36.9,;-4.78,-35.57,;-3.24,-35.57,;-2.47,-36.9,;-5.55,-34.23,;-4.78,-32.9,;-5.54,-31.57,;-.15,-40.9,;-.92,-42.24,;1.4,-40.9,;2.16,-39.56,;2.95,-38.24,;4.48,-38.25,;5.25,-39.59,;4.47,-40.92,;2.93,-40.91,;6.79,-39.59,;7.69,-40.84,;9.16,-40.38,;10.62,-40.86,;11.53,-39.62,;10.63,-38.37,;9.17,-38.84,;7.71,-38.35,;13.07,-39.63,;13.85,-38.3,;13.84,-40.96,;13.06,-42.29,;11.52,-42.28,;13.82,-43.62,;15.36,-43.63,;16.14,-42.3,;15.37,-40.96,;16.14,-39.63,)|
Structure:
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