Reaction Details  Report a problem with these data
Target
Cytochrome P450 2C9
Ligand
BDBM230107
Substrate
n/a
Meas. Tech.
ChEMBL_2019274 (CHEMBL4672852)
IC50
5700±n/a nM
Citation
 Srivastava, AS; Ko, S; Watterson, SH; Pattoli, MA; Skala, S; Cheng, L; Obermeier, MT; Vickery, R; Discenza, LN; D'Arienzo, CJ; Gillooly, KM; Taylor, TL; Pulicicchio, C; McIntyre, KW; Yip, S; Li, P; Sun, D; Wu, DR; Dai, J; Wang, C; Zhang, Y; Wang, B; Pawluczyk, J; Kempson, J; Zhao, R; Hou, X; Rampulla, R; Mathur, A; Galella, MA; Salter-Cid, L; Barrish, JC; Carter, PH; Fura, A; Burke, JR; Tino, JA Driving Potency with Rotationally Stable Atropisomers: Discovery of Pyridopyrimidinedione-Carbazole Inhibitors of BTK. ACS Med Chem Lett 11:2195-2203 (2020) [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:
BDBM230107
Synonyms:
US10106559, Example 33 | US10435415, Example 33 | US9334290, 32 | US9850258, Example 33
Type:
Small organic molecule
Emp. Form.:
C31H24Cl2N4O4
Mol. Mass.:
587.453
SMILES:
Cc1c(cccc1-n1c(=O)cc2c(Cl)cccn2c1=O)-c1c(Cl)cc(C(N)=O)c2[nH]c3cc(ccc3c12)C(C)(C)O |(3.03,8.9,;1.7,8.13,;.37,8.9,;-.97,8.13,;-.97,6.59,;.37,5.82,;1.7,6.59,;3.03,5.82,;3.03,4.28,;1.7,3.51,;4.37,3.51,;5.7,4.28,;7.03,3.51,;7.03,1.97,;8.37,4.28,;8.37,5.82,;7.03,6.59,;5.7,5.82,;4.37,6.59,;4.37,8.13,;.37,10.44,;1.7,11.21,;3.03,10.44,;1.7,12.75,;.37,13.52,;.37,15.06,;1.7,15.83,;-.97,15.83,;-.97,12.75,;-2.43,13.22,;-3.34,11.98,;-4.87,11.82,;-5.49,10.41,;-4.59,9.16,;-3.06,9.32,;-2.43,10.73,;-.97,11.21,;-7.03,10.41,;-6.64,8.92,;-8.37,9.64,;-7.8,11.74,)|
Structure:
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