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Target
Cytochrome P450 2C9
Ligand
BDBM50391744
Substrate
n/a
Meas. Tech.
ChEMBL_849520 (CHEMBL2149627)
IC50
10±n/a nM
Citation
 Blackaby, WP; Lewis, RT; Thomson, JL; Jennings, AS; Goodacre, SC; Street, LJ; MacLeod, AM; Pike, A; Wood, S; Thomas, S; Brown, TA; Smith, A; Pillai, G; Almond, S; Guscott, MR; Burns, HD; Eng, W; Ryan, C; Cook, J; Hamill, TG Identification of an Orally Bioavailable, Potent, and Selective Inhibitor of GlyT1. ACS Med Chem Lett 1:350-354 (2010) [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:
BDBM50391744
Synonyms:
CHEMBL2146710
Type:
Small organic molecule
Emp. Form.:
C20H24Cl2N4O3S
Mol. Mass.:
471.401
SMILES:
Clc1ccc(C(=O)NC[C@@]2(CC3CC3)CC[C@@H](CC2)S(=O)(=O)c2cnn[nH]2)c(Cl)c1 |r,wU:9.9,16.20,wD:9.8,(38.69,-13.12,;37.37,-12.33,;36.02,-13.08,;34.7,-12.29,;34.73,-10.76,;33.41,-9.97,;33.43,-8.43,;32.06,-10.72,;30.69,-10.03,;29.4,-10.87,;28.33,-9.74,;26.83,-10.09,;25.36,-9.65,;25.71,-11.15,;28.07,-11.64,;28.07,-13.18,;29.4,-13.95,;30.73,-13.18,;30.73,-11.64,;29.4,-15.49,;27.85,-15.48,;28.61,-16.82,;30.57,-16.47,;32.02,-15.96,;32.96,-17.18,;32.08,-18.45,;30.61,-18.01,;36.06,-10,;36.07,-8.46,;37.39,-10.78,)|
Structure:
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