Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with all data for entry = 50007268   

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))	BDBM50011478 (ITRAZOLE) Show SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OCC3COC(Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O Show InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis				Eur J Med Chem 163: 320-332 (2019) Article DOI: 10.1016/j.ejmech.2018.11.056 BindingDB Entry DOI: 10.7270/Q2GM8BMD
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50181473 (4-(4-(4-(4-(((3R,5R)-5-((1H-1,2,4-triazol-1-yl)met...) Show SMILES CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O |r| Show InChI InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27+,35-,37-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis				Eur J Med Chem 163: 320-332 (2019) Article DOI: 10.1016/j.ejmech.2018.11.056 BindingDB Entry DOI: 10.7270/Q2GM8BMD
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50507786 (CHEMBL4540110) Show SMILES CC(=O)c1cccc(c1)C(=O)Nc1ccc(cc1)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](C)(C2)c2ccc(F)cc2F)cc1 |r| Show InChI InChI=1S/C37H37F2N3O4/c1-25(43)27-4-3-5-28(20-27)36(44)40-30-7-9-31(10-8-30)41-16-18-42(19-17-41)32-11-13-33(14-12-32)45-23-26-22-37(2,46-24-26)34-15-6-29(38)21-35(34)39/h3-15,20-21,26H,16-19,22-24H2,1-2H3,(H,40,44)/t26-,37-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis				Eur J Med Chem 163: 320-332 (2019) Article DOI: 10.1016/j.ejmech.2018.11.056 BindingDB Entry DOI: 10.7270/Q2GM8BMD
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50507787 (CHEMBL4450683) Show SMILES CC[C@@H](C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@@H]3CO[C@](C)(C3)c3ccc(F)cc3F)cc2)c1=O |r| Show InChI InChI=1S/C34H39F2N5O3/c1-4-24(2)41-33(42)40(23-37-41)29-8-6-27(7-9-29)38-15-17-39(18-16-38)28-10-12-30(13-11-28)43-21-25-20-34(3,44-22-25)31-14-5-26(35)19-32(31)36/h5-14,19,23-25H,4,15-18,20-22H2,1-3H3/t24-,25-,34-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis				Eur J Med Chem 163: 320-332 (2019) Article DOI: 10.1016/j.ejmech.2018.11.056 BindingDB Entry DOI: 10.7270/Q2GM8BMD
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50507785 (CHEMBL4587117) Show SMILES CC1(OCC(COc2ccc(cc2)N2CCN(CC2)c2ccc(cc2)-n2cnn(CCC(O)=O)c2=O)O1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C32H33Cl2N5O6/c1-32(28-11-2-22(33)18-29(28)34)44-20-27(45-32)19-43-26-9-7-24(8-10-26)37-16-14-36(15-17-37)23-3-5-25(6-4-23)38-21-35-39(31(38)42)13-12-30(40)41/h2-11,18,21,27H,12-17,19-20H2,1H3,(H,40,41)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis				Eur J Med Chem 163: 320-332 (2019) Article DOI: 10.1016/j.ejmech.2018.11.056 BindingDB Entry DOI: 10.7270/Q2GM8BMD
					More data for this Ligand-Target Pair