Reaction Details Report a problem with these data
Target
C-C chemokine receptor type 5
Ligand
BDBM50104956
Substrate
n/a
Meas. Tech.
ChEMBL_39658 (CHEMBL650903)
Ki
7±n/a nM
Citation
 Tagat, JR; Steensma, RW; McCombie, SW; Nazareno, DV; Lin, SI; Neustadt, BR; Cox, K; Xu, S; Wojcik, L; Murray, MG; Vantuno, N; Baroudy, BM; Strizki, JM Piperazine-based CCR5 antagonists as HIV-1 inhibitors. II. Discovery of 1-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4- methyl-4-[3(S)-methyl-4-[1(S)-[4-(trifluoromethyl)phenyl]ethyl]-1-piperazinyl]- piperidine N1-oxide (Sch-350634), an orally bioavailable, potent CCR5 antagonist. J Med Chem 44:3343-6 (2001) [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:
BDBM50104956
Synonyms:
(2,4-Dimethyl-1-oxy-pyridin-3-yl)-(4-methyl-4-{(S)-3-methyl-4-[(S)-1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone | (2,4-Dimethyl-1-oxy-pyridin-3-yl)-(4-methyl-4-{3-methyl-4-[1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone | CHEMBL322251
Type:
Small organic molecule
Emp. Form.:
C28H37F3N4O2
Mol. Mass.:
518.6142
SMILES:
C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)cc[n+]([O-])c1C)c1ccc(cc1)C(F)(F)F
Structure:
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