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Target
Cytochrome P450 2C9
Ligand
BDBM98282
Substrate
n/a
Meas. Tech.
ChEMBL_939152 (CHEMBL2329224)
IC50
>20000±n/a nM
Citation
 Jin, M; Wang, J; Kleinberg, A; Kadalbajoo, M; Siu, KW; Cooke, A; Bittner, MA; Yao, Y; Thelemann, A; Ji, Q; Bhagwat, S; Mulvihill, KM; Rechka, JA; Pachter, JA; Crew, AP; Epstein, D; Mulvihill, MJ Discovery of potent, selective and orally bioavailable imidazo[1,5-a]pyrazine derived ACK1 inhibitors. Bioorg Med Chem Lett 23:979-84 (2013) [PubMed]  Article
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:
BDBM98282
Synonyms:
US8481733, 94
Type:
Small organic molecule
Emp. Form.:
C24H24N4O3
Mol. Mass.:
416.4724
SMILES:
COc1cc(Oc2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12 |r,wU:18.19,20.23,wD:20.22,(2.01,-1.15,;2.01,.39,;.92,1.48,;1.32,2.96,;.23,4.05,;.63,5.54,;2.12,5.94,;3.21,4.85,;4.7,5.25,;5.09,6.74,;4.01,7.83,;2.52,7.43,;-1.25,3.65,;-1.65,2.17,;-.56,1.08,;-.96,-.41,;-.06,-1.65,;-.96,-2.9,;-.56,-4.39,;.77,-5.16,;-0,-6.49,;1.33,-7.26,;-.77,-7.83,;-1.33,-5.72,;-2.43,-2.42,;-3.76,-3.19,;-5.09,-2.42,;-5.09,-.88,;-3.76,-.11,;-3.76,1.43,;-2.43,-.88,)|
Structure:
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