Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM12341'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM12341 (CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...) Show SMILES NCc1ccc(s1)-c1cccnc1 Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.94E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute					Assay Description To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...				J Med Chem 49: 6987-7001 (2006) Article DOI: 10.1021/jm060519r BindingDB Entry DOI: 10.7270/Q2513WF7
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM12341 (CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...) Show SMILES NCc1ccc(s1)-c1cccnc1 Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars		2.94E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM12341 (CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...) Show SMILES NCc1ccc(s1)-c1cccnc1 Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	1.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute US Patent					Assay Description To gain insight into the selectivity of the synthetic compounds, nicotine, nicotine related alkaloids and nicotine metabolites for inhibition of othe...				US Patent US8609708 (2013) BindingDB Entry DOI: 10.7270/Q2PN9481
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM12341 (CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...) Show SMILES NCc1ccc(s1)-c1cccnc1 Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	5.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute US Patent					Assay Description To gain insight into the selectivity of the synthetic compounds, nicotine, nicotine related alkaloids and nicotine metabolites for inhibition of othe...				US Patent US8609708 (2013) BindingDB Entry DOI: 10.7270/Q2PN9481
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM12341 (CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...) Show SMILES NCc1ccc(s1)-c1cccnc1 Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.87E+4	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration value against human cytochrome P-450 3A4				J Med Chem 48: 224-39 (2005) Article DOI: 10.1021/jm049696n BindingDB Entry DOI: 10.7270/Q2T154DB
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM12341 (CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...) Show SMILES NCc1ccc(s1)-c1cccnc1 Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	5.87E+4	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute US Patent					Assay Description To gain insight into the selectivity of the synthetic compounds, nicotine, nicotine related alkaloids and nicotine metabolites for inhibition of othe...				US Patent US8609708 (2013) BindingDB Entry DOI: 10.7270/Q2PN9481
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM12341 (CHEMBL178681 | CHEMBL359657 | US8609708, 1 | US860...) Show SMILES NCc1ccc(s1)-c1cccnc1 Show InChI InChI=1S/C10H10N2S/c11-6-9-3-4-10(13-9)8-2-1-5-12-7-8/h1-5,7H,6,11H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	7.75E+4	n/a	n/a	n/a	n/a	n/a	n/a
Human BioMolecular Research Institute Curated by ChEMBL					Assay Description Inhibitory concentration value against human cytochrome P-450 3A4				J Med Chem 48: 224-39 (2005) Article DOI: 10.1021/jm049696n BindingDB Entry DOI: 10.7270/Q2T154DB
					More data for this Ligand-Target Pair