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Target
Cytochrome P450 2C19
Ligand
BDBM447507
Substrate
n/a
Meas. Tech.
ChEMBL_2126503 (CHEMBL4835848)
IC50
3300±n/a nM
Citation
 Malamas, MS; Pavlopoulos, S; Alapafuja, SO; Farah, SI; Zvonok, A; Mohammad, KA; West, J; Perry, NT; Pelekoudas, DN; Rajarshi, G; Shields, C; Chandrashekhar, H; Wood, J; Makriyannis, A Design and Structure-Activity Relationships of Isothiocyanates as Potent and Selective  J Med Chem 64:5956-5972 (2021) [PubMed]  Article 
Target
Name:
Cytochrome P450 2C19
Synonyms:
(R)-limonene 6-monooxygenase | (S)-limonene 6-monooxygenase | (S)-limonene 7-monooxygenase | CP2CJ_HUMAN | CYP2C19 | CYPIIC17 | CYPIIC19 | Cytochrome P450 2C19 (CYP2C19) | Cytochrome P450 2C19 [I331V] | Cytochrome P450-11A | Cytochrome P450-254C | Fenbendazole monooxygenase (4'-hydroxylating) | Mephenytoin 4-hydroxylase | P450-11A | P450-254C
Type:
Enzyme
Mol. Mass.:
55935.47
Organism:
Homo sapiens (Human)
Description:
P33261
Residue:
490
Sequence:
MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDVSKSLTNLSKIYGPVFTLYFGLERMVVLHGYEVVKEALIDLGEEFSGRGHFPLAERANRGFGIVFSNGKRWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFQKRFDYKDQQFLNLMEKLNENIRIVSTPWIQICNNFPTIIDYFPGTHNKLLKNLAFMESDILEKVKEHQESMDINNPRDFIDCFLIKMEKEKQNQQSEFTIENLVITAADLLGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRGHMPYTDAVVHEVQRYIDLIPTSLPHAVTCDVKFRNYLIPKGTTILTSLTSVLHDNKEFPNPEMFDPRHFLDEGGNFKKSNYFMPFSAGKRICVGEGLARMELFLFLTFILQNFNLKSLIDPKDLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM447507
Synonyms:
US10689357, Example 43
Type:
Small organic molecule
Emp. Form.:
C18H17FN2O2S
Mol. Mass.:
344.403
SMILES:
COc1ccc(cc1F)-c1ccc(CO[C@H]2C[C@H](C2)N=C=S)nc1 |r,wU:15.15,17.20,(-9.61,.5,;-8.28,-.27,;-6.94,.5,;-5.61,-.27,;-4.28,.5,;-4.28,2.04,;-5.61,2.81,;-6.94,2.04,;-8.28,2.81,;-2.94,2.81,;-1.61,2.04,;-.28,2.81,;-.28,4.35,;1.06,5.12,;2.39,4.35,;3.72,5.12,;4.12,6.61,;5.61,6.21,;5.21,4.73,;6.94,6.98,;8.28,7.75,;9.61,8.52,;-1.61,5.12,;-2.94,4.35,)|
Structure:
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