Reaction Details Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM597562
Substrate
n/a
Meas. Tech.
ChEMBL_2245903 (CHEMBL5160113)
IC50
4500±n/a nM
Citation
 Taft, BR; Yokokawa, F; Kirrane, T; Mata, AC; Huang, R; Blaquiere, N; Waldron, G; Zou, B; Simon, O; Vankadara, S; Chan, WL; Ding, M; Sim, S; Straimer, J; Guiguemde, A; Lakshminarayana, SB; Jain, JP; Bodenreider, C; Thompson, C; Lanshoeft, C; Shu, W; Fang, E; Qumber, J; Chan, K; Pei, L; Chen, YL; Schulz, H; Lim, J; Abas, SN; Ang, X; Liu, Y; Angulo-Barturen, I; Jiménez-Díaz, MB; Gamo, FJ; Crespo-Fernandez, B; Rosenthal, PJ; Cooper, RA; Tumwebaze, P; Aguiar, ACC; Campo, B; Campbell, S; Wagner, J; Diagana, TT; Sarko, C Discovery and Preclinical Pharmacology of INE963, a Potent and Fast-Acting Blood-Stage Antimalarial with a High Barrier to Resistance and Potential for Single-Dose Cures in Uncomplicated Malaria. J Med Chem 65:3798-3813 (2022) [PubMed] 
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:
BDBM597562
Synonyms:
US11597733, Example 4-0
Type:
Small organic molecule
Emp. Form.:
C19H26N6O2S
Mol. Mass.:
402.514
SMILES:
COc1nc(ccc1-c1cnc2sc(nn12)N1CCC(O)(CN)CC1)C(C)C
Structure:
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