Reaction Details
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Cytochrome P450 2C9
Ligand
BDBM50552948
Substrate
n/a
Meas. Tech.
ChEMBL_2035530 (CHEMBL4689688)
IC50
175±n/a nM
Citation
Li, D; Deng, Y; Achab, A; Bharathan, I; Hopkins, BA; Yu, W; Zhang, H; Sanyal, S; Pu, Q; Zhou, H; Liu, K; Lim, J; Fradera, X; Lesburg, CA; Lammens, A; Martinot, TA; Cohen, RD; Doty, AC; Ferguson, H; Nickbarg, EB; Cheng, M; Spacciapoli, P; Geda, P; Song, X; Smotrov, N; Abeywickrema, P; Andrews, C; Chamberlin, C; Mabrouk, O; Curran, P; Richards, M; Saradjian, P; Miller, JR; Knemeyer, I; Otte, KM; Vincent, S; Sciammetta, N; Pasternak, A; Bennett, DJ; Han, Y Carbamate and ACS Med Chem Lett 12:389-396 (2021) [PubMed] Article More Info.:
Target
Name:
Cytochrome P450 2C9
Synonyms:
(R)-limonene 6-monooxygenase | (S)-limonene 6-monooxygenase | CP2C9_HUMAN | CYP2C10 | CYP2C9 | CYPIIC9 | Cytochrome P450 2C9 (CYP2C9 ) | Cytochrome P450 2C9 (CYP2C9) | P-450MP | P450 MP-4/MP-8 | P450 PB-1 | S-mephenytoin 4-hydroxylase
Type:
Enzyme
Mol. Mass.:
55636.33
Organism:
Homo sapiens (Human)
Description:
P11712
Residue:
490
Sequence:
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV
Inhibitor
Name:
BDBM50552948
Synonyms:
CHEMBL4779920
Type:
Small organic molecule
Emp. Form.:
C21H20FN5O
Mol. Mass.:
377.4148
SMILES:
C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2N(CCCc2n1)c1ccncn1 |r|
Structure:
