Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with all data for entry = 50031508   

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))	BDBM50314498 (CHEMBL1089299 | N-((2S,3S)-2-(benzo[d][1,3]dioxol-...) Show SMILES COCO[C@@H]([C@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C |r| Show InChI InChI=1S/C31H45NO8Si/c1-30(2,3)41(7,8)38-18-26-28(40-31(4,5)39-26)27(37-19-34-6)23(17-32-29(33)21-12-10-9-11-13-21)22-14-15-24-25(16-22)36-20-35-24/h9-16,23,26-28H,17-20H2,1-8H3,(H,32,33)/t23-,26+,27+,28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins ...				Bioorg Med Chem Lett 20: 2335-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.157 BindingDB Entry DOI: 10.7270/Q21V5F4M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50314501 (((4S,5S)-5-((1S,2S)-3-benzamido-2-(benzo[d][1,3]di...) Show SMILES COCO[C@@H]([C@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1COS(=O)(=O)c1ccc(C)cc1 |r| Show InChI InChI=1S/C32H37NO10S/c1-21-10-13-24(14-11-21)44(35,36)41-18-28-30(43-32(2,3)42-28)29(40-19-37-4)25(17-33-31(34)22-8-6-5-7-9-22)23-12-15-26-27(16-23)39-20-38-26/h5-16,25,28-30H,17-20H2,1-4H3,(H,33,34)/t25-,28+,29+,30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins ...				Bioorg Med Chem Lett 20: 2335-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.157 BindingDB Entry DOI: 10.7270/Q21V5F4M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50314499 (CHEMBL1089300 | tert-butyl(2S,3S)-2-(benzo[d][1,3]...) Show SMILES COCO[C@@H]([C@H](CNC(=O)OC(C)(C)C)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C |r| Show InChI InChI=1S/C29H49NO9Si/c1-27(2,3)39-26(31)30-15-20(19-12-13-21-22(14-19)34-18-33-21)24(35-17-32-9)25-23(37-29(7,8)38-25)16-36-40(10,11)28(4,5)6/h12-14,20,23-25H,15-18H2,1-11H3,(H,30,31)/t20-,23+,24+,25-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	240	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins ...				Bioorg Med Chem Lett 20: 2335-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.157 BindingDB Entry DOI: 10.7270/Q21V5F4M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50314500 (CHEMBL1091763 | N-((2S,3S)-2-(benzo[d][1,3]dioxol-...) Show SMILES COCO[C@@H]([C@H](CNC(=O)c1ccccc1)c1ccc2OCOc2c1)[C@@H]1OC(C)(C)O[C@H]1CO |r| Show InChI InChI=1S/C25H31NO8/c1-25(2)33-21(13-27)23(34-25)22(32-14-29-3)18(12-26-24(28)16-7-5-4-6-8-16)17-9-10-19-20(11-17)31-15-30-19/h4-11,18,21-23,27H,12-15H2,1-3H3,(H,26,28)/t18-,21+,22+,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.78E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
McMaster University Curated by ChEMBL					Assay Description Inhibition of human recombinant CYP3A4 assessed as biotransformation of 7-hydroxyquinoline to 7-benzyloxyquinoline measured every minute for 15 mins ...				Bioorg Med Chem Lett 20: 2335-9 (2010) Article DOI: 10.1016/j.bmcl.2010.01.157 BindingDB Entry DOI: 10.7270/Q21V5F4M
					More data for this Ligand-Target Pair