BDBM50380532 CHEMBL2018918

SMILES: COc1ccc2nc(SCc3ccc(cc3)C(C)(C)C)[nH]c2c1

InChI Key: InChIKey=OUXJOASRGMYGSX-UHFFFAOYSA-N

Data: 1 KI  8 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 9 hits for monomerid = 50380532   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50380532 (CHEMBL2018918) Show SMILES COc1ccc2nc(SCc3ccc(cc3)C(C)(C)C)[nH]c2c1 Show InChI InChI=1S/C19H22N2OS/c1-19(2,3)14-7-5-13(6-8-14)12-23-18-20-16-10-9-15(22-4)11-17(16)21-18/h5-11H,12H2,1-4H3,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins				J Med Chem 55: 1205-14 (2012) Article DOI: 10.1021/jm201346g BindingDB Entry DOI: 10.7270/Q2QV3NHG
					More data for this Ligand-Target Pair
Cytochrome P450 2E1 (Homo sapiens (Human))	BDBM50380532 (CHEMBL2018918) Show SMILES COc1ccc2nc(SCc3ccc(cc3)C(C)(C)C)[nH]c2c1 Show InChI InChI=1S/C19H22N2OS/c1-19(2,3)14-7-5-13(6-8-14)12-23-18-20-16-10-9-15(22-4)11-17(16)21-18/h5-11H,12H2,1-4H3,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins by LC-MS/MS analysis				J Med Chem 55: 1205-14 (2012) Article DOI: 10.1021/jm201346g BindingDB Entry DOI: 10.7270/Q2QV3NHG
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50380532 (CHEMBL2018918) Show SMILES COc1ccc2nc(SCc3ccc(cc3)C(C)(C)C)[nH]c2c1 Show InChI InChI=1S/C19H22N2OS/c1-19(2,3)14-7-5-13(6-8-14)12-23-18-20-16-10-9-15(22-4)11-17(16)21-18/h5-11H,12H2,1-4H3,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.23E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins by LC-MS/MS analysis				J Med Chem 55: 1205-14 (2012) Article DOI: 10.1021/jm201346g BindingDB Entry DOI: 10.7270/Q2QV3NHG
					More data for this Ligand-Target Pair
Cytochrome P450 2B6 (Homo sapiens (Human))	BDBM50380532 (CHEMBL2018918) Show SMILES COc1ccc2nc(SCc3ccc(cc3)C(C)(C)C)[nH]c2c1 Show InChI InChI=1S/C19H22N2OS/c1-19(2,3)14-7-5-13(6-8-14)12-23-18-20-16-10-9-15(22-4)11-17(16)21-18/h5-11H,12H2,1-4H3,(H,20,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis				J Med Chem 55: 1205-14 (2012) Article DOI: 10.1021/jm201346g BindingDB Entry DOI: 10.7270/Q2QV3NHG
					More data for this Ligand-Target Pair
Cytochrome P450 2C8 (Homo sapiens (Human))	BDBM50380532 (CHEMBL2018918) Show SMILES COc1ccc2nc(SCc3ccc(cc3)C(C)(C)C)[nH]c2c1 Show InChI InChI=1S/C19H22N2OS/c1-19(2,3)14-7-5-13(6-8-14)12-23-18-20-16-10-9-15(22-4)11-17(16)21-18/h5-11H,12H2,1-4H3,(H,20,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	970	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis				J Med Chem 55: 1205-14 (2012) Article DOI: 10.1021/jm201346g BindingDB Entry DOI: 10.7270/Q2QV3NHG
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50380532 (CHEMBL2018918) Show SMILES COc1ccc2nc(SCc3ccc(cc3)C(C)(C)C)[nH]c2c1 Show InChI InChI=1S/C19H22N2OS/c1-19(2,3)14-7-5-13(6-8-14)12-23-18-20-16-10-9-15(22-4)11-17(16)21-18/h5-11H,12H2,1-4H3,(H,20,21)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.36E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins by LC-MS/MS analysis				J Med Chem 55: 1205-14 (2012) Article DOI: 10.1021/jm201346g BindingDB Entry DOI: 10.7270/Q2QV3NHG
					More data for this Ligand-Target Pair
Cytochrome P450 1A (Homo sapiens (Human))	BDBM50380532 (CHEMBL2018918) Show SMILES COc1ccc2nc(SCc3ccc(cc3)C(C)(C)C)[nH]c2c1 Show InChI InChI=1S/C19H22N2OS/c1-19(2,3)14-7-5-13(6-8-14)12-23-18-20-16-10-9-15(22-4)11-17(16)21-18/h5-11H,12H2,1-4H3,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of CYP1A2 in human liver microsomes using phenacetin preincubated for 5 mins by LC-MS/MS analysis				J Med Chem 55: 1205-14 (2012) Article DOI: 10.1021/jm201346g BindingDB Entry DOI: 10.7270/Q2QV3NHG
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50380532 (CHEMBL2018918) Show SMILES COc1ccc2nc(SCc3ccc(cc3)C(C)(C)C)[nH]c2c1 Show InChI InChI=1S/C19H22N2OS/c1-19(2,3)14-7-5-13(6-8-14)12-23-18-20-16-10-9-15(22-4)11-17(16)21-18/h5-11H,12H2,1-4H3,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.54E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis				J Med Chem 55: 1205-14 (2012) Article DOI: 10.1021/jm201346g BindingDB Entry DOI: 10.7270/Q2QV3NHG
					More data for this Ligand-Target Pair
Cytochrome P450 2C19 (Homo sapiens (Human))	BDBM50380532 (CHEMBL2018918) Show SMILES COc1ccc2nc(SCc3ccc(cc3)C(C)(C)C)[nH]c2c1 Show InChI InChI=1S/C19H22N2OS/c1-19(2,3)14-7-5-13(6-8-14)12-23-18-20-16-10-9-15(22-4)11-17(16)21-18/h5-11H,12H2,1-4H3,(H,20,21)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Amgen Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis				J Med Chem 55: 1205-14 (2012) Article DOI: 10.1021/jm201346g BindingDB Entry DOI: 10.7270/Q2QV3NHG
					More data for this Ligand-Target Pair