Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 7 entry = 50045539   

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))	BDBM50067206 (CHEMBL3188567) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(C)Cc1ccccn1 Show InChI InChI=1S/C24H33N3O3/c1-17(2)27-13-10-21(11-14-27)30-23-16-19(8-9-22(23)29-4)24(28)26-18(3)15-20-7-5-6-12-25-20/h5-9,12,16-18,21H,10-11,13-15H2,1-4H3,(H,26,28)	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	2.82E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50067202 (CHEMBL1872483) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C23H33N3O4/c1-15(2)20-13-19(30-25-20)14-24-23(27)17-6-7-21(28-5)22(12-17)29-18-8-10-26(11-9-18)16(3)4/h6-7,12-13,15-16,18H,8-11,14H2,1-5H3,(H,24,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50067209 (CHEMBL3303792) Show SMILES COc1ccc(cc1OCCN1CCCCC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C22H31N3O4/c1-16(2)19-14-18(29-24-19)15-23-22(26)17-7-8-20(27-3)21(13-17)28-12-11-25-9-5-4-6-10-25/h7-8,13-14,16H,4-6,9-12,15H2,1-3H3,(H,23,26)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50067207 (CHEMBL3304438) Show SMILES COc1ccc(cc1OC1CCN(C)CC1)C(=O)NCc1cc(no1)C(C)C Show InChI InChI=1S/C21H29N3O4/c1-14(2)18-12-17(28-23-18)13-22-21(25)15-5-6-19(26-4)20(11-15)27-16-7-9-24(3)10-8-16/h5-6,11-12,14,16H,7-10,13H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50067200 (CHEMBL3187348) Show SMILES COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1csc(C)n1 Show InChI InChI=1S/C21H29N3O3S/c1-14(2)24-9-7-18(8-10-24)27-20-11-16(5-6-19(20)26-4)21(25)22-12-17-13-28-15(3)23-17/h5-6,11,13-14,18H,7-10,12H2,1-4H3,(H,22,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50067203 (CHEMBL3182315) Show SMILES CCn1nc(C)c(CNC(=O)c2ccc(OC)c(OC3CCN(CC3)C(C)C)c2)c1C Show InChI InChI=1S/C24H36N4O3/c1-7-28-18(5)21(17(4)26-28)15-25-24(29)19-8-9-22(30-6)23(14-19)31-20-10-12-27(13-11-20)16(2)3/h8-9,14,16,20H,7,10-13,15H2,1-6H3,(H,25,29)	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	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Vanderbilt University Medical Center Curated by ChEMBL					Assay Description Inhibition of human CYP3A4				Bioorg Med Chem Lett 25: 1757-60 (2015) Article DOI: 10.1016/j.bmcl.2015.02.058 BindingDB Entry DOI: 10.7270/Q24J0GTX
					More data for this Ligand-Target Pair