Compile Data Set for Download or QSAR

Found 70 hits with Last Name = 'hallen' and Initial = 's'   

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
AMP deaminase 2 (Homo sapiens (Human))	BDBM154583 (6-[4-({[(1S)-1-(isoquinolin-8-yl)ethyl]amino}methy...) Show SMILES C[C@H](NCc1ccc(cc1)-c1ccc(cn1)C(O)=O)c1cccc2ccncc12 |r| Show InChI InChI=1S/C24H21N3O2/c1-16(21-4-2-3-18-11-12-25-15-22(18)21)26-13-17-5-7-19(8-6-17)23-10-9-20(14-27-23)24(28)29/h2-12,14-16,26H,13H2,1H3,(H,28,29)/t16-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	7.4	n/a
AstraZeneca R&D					Assay Description AMPD1 was added to buffer A (50 mM HEPES, 150 mM KCl, 5 mM MgCl2, and 0.5 mMglutathione [pH 7.4]) to a concentration of 10 nM. A substrate mix consis...				Chem Biol 21: 1486-96 (2014) Article DOI: 10.1016/j.chembiol.2014.09.011 BindingDB Entry DOI: 10.7270/Q2M0445M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387831 (CHEMBL2059114) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N)sc2c1 |r| Show InChI InChI=1S/C27H31N5O4S2/c1-17(2)13-32(25(34)19-8-9-21-24(11-19)38-26(28)30-21)14-23(33)22(10-18-6-4-3-5-7-18)31-27(35)36-15-20-12-29-16-37-20/h3-9,11-12,16-17,22-23,33H,10,13-15H2,1-2H3,(H2,28,30)(H,31,35)/t22-,23+/m0/s1	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	19	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Reverse transcriptase protein (Human immunodeficiency virus 1)	BDBM92703 (Indopy-1) Show SMILES Cn1c2ccccc2c2n(-c3ccc(cc3)N(=O)=O)c(=O)c(cc12)C#N Show InChI InChI=1S/C19H12N4O3/c1-21-16-5-3-2-4-15(16)18-17(21)10-12(11-20)19(24)22(18)13-6-8-14(9-7-13)23(25)26/h2-10H,1H3	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase KEGG PC cid PC sid UniChem	Article PubMed	n/a	n/a	19.7	n/a	n/a	n/a	n/a	7.8	37
McGill University					Assay Description Inhibition assay using HIV-1 reverse transcriptase.				J Biol Chem 283: 29904-11 (2008) Article DOI: 10.1074/jbc.M804882200 BindingDB Entry DOI: 10.7270/Q2222SDK
					More data for this Ligand-Target Pair
AMP deaminase 1 (Mus musculus (Mouse))	BDBM154584 (4-[4-({[(1R)-1-(isoquinolin-8-yl)ethyl]amino}methy...) Show SMILES COc1cc(ccc1C(O)=O)-c1ccc(CN[C@H](C)c2cccc3ccncc23)cc1 |r| Show InChI InChI=1S/C26H24N2O3/c1-17(22-5-3-4-20-12-13-27-16-24(20)22)28-15-18-6-8-19(9-7-18)21-10-11-23(26(29)30)25(14-21)31-2/h3-14,16-17,28H,15H2,1-2H3,(H,29,30)/t17-/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	7.4	n/a
AstraZeneca R&D					Assay Description AMPD1 was added to buffer A (50 mM HEPES, 150 mM KCl, 5 mM MgCl2, and 0.5 mMglutathione [pH 7.4]) to a concentration of 10 nM. A substrate mix consis...				Chem Biol 21: 1486-96 (2014) Article DOI: 10.1016/j.chembiol.2014.09.011 BindingDB Entry DOI: 10.7270/Q2M0445M
					More data for this Ligand-Target Pair
AMP deaminase 1 (Rattus norvegicus (Rat))	BDBM154584 (4-[4-({[(1R)-1-(isoquinolin-8-yl)ethyl]amino}methy...) Show SMILES COc1cc(ccc1C(O)=O)-c1ccc(CN[C@H](C)c2cccc3ccncc23)cc1 |r| Show InChI InChI=1S/C26H24N2O3/c1-17(22-5-3-4-20-12-13-27-16-24(20)22)28-15-18-6-8-19(9-7-18)21-10-11-23(26(29)30)25(14-21)31-2/h3-14,16-17,28H,15H2,1-2H3,(H,29,30)/t17-/m1/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	7.4	n/a
AstraZeneca R&D					Assay Description AMPD1 was added to buffer A (50 mM HEPES, 150 mM KCl, 5 mM MgCl2, and 0.5 mMglutathione [pH 7.4]) to a concentration of 10 nM. A substrate mix consis...				Chem Biol 21: 1486-96 (2014) Article DOI: 10.1016/j.chembiol.2014.09.011 BindingDB Entry DOI: 10.7270/Q2M0445M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387832 (CHEMBL2058906) Show SMILES CCN(C)c1nc2ccc(cc2o1)C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1 |r| Show InChI InChI=1S/C32H39N5O5/c1-5-36(4)31-34-26-14-13-25(17-29(26)42-31)30(39)37(19-22(2)3)20-28(38)27(16-23-10-7-6-8-11-23)35-32(40)41-21-24-12-9-15-33-18-24/h6-15,17-18,22,27-28,38H,5,16,19-21H2,1-4H3,(H,35,40)/t27-,28+/m0/s1	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	22	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387833 (CHEMBL2058665) Show SMILES CCN(C)c1nc2ccc(cc2o1)C(=O)N(CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C30H37N5O5S/c1-5-34(4)29-32-24-12-11-22(14-27(24)40-29)28(37)35(16-20(2)3)17-26(36)25(13-21-9-7-6-8-10-21)33-30(38)39-18-23-15-31-19-41-23/h6-12,14-15,19-20,25-26,36H,5,13,16-18H2,1-4H3,(H,33,38)/t25-,26-/m0/s1	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	22	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387834 (CHEMBL2059115) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C27H30N4O4S2/c1-18(2)13-31(26(33)20-8-9-22-25(11-20)37-17-29-22)14-24(32)23(10-19-6-4-3-5-7-19)30-27(34)35-15-21-12-28-16-36-21/h3-9,11-12,16-18,23-24,32H,10,13-15H2,1-2H3,(H,30,34)/t23-,24+/m0/s1	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	23	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387835 (CHEMBL2058900) Show SMILES CCN(C)c1nc2ccc(cc2o1)C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C30H36FN5O5S/c1-5-35(4)29-33-24-11-8-21(13-27(24)41-29)28(38)36(15-19(2)3)16-26(37)25(12-20-6-9-22(31)10-7-20)34-30(39)40-17-23-14-32-18-42-23/h6-11,13-14,18-19,25-26,37H,5,12,15-17H2,1-4H3,(H,34,39)/t25-,26+/m0/s1	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	23	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387836 (CHEMBL2058905) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(oc2c1)-c1ccccc1 |r| Show InChI InChI=1S/C33H34N4O5S/c1-22(2)18-37(32(39)25-13-14-27-30(16-25)42-31(35-27)24-11-7-4-8-12-24)19-29(38)28(15-23-9-5-3-6-10-23)36-33(40)41-20-26-17-34-21-43-26/h3-14,16-17,21-22,28-29,38H,15,18-20H2,1-2H3,(H,36,40)/t28-,29+/m0/s1	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	24	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
AMP deaminase 1 (Mus musculus (Mouse))	BDBM154583 (6-[4-({[(1S)-1-(isoquinolin-8-yl)ethyl]amino}methy...) Show SMILES C[C@H](NCc1ccc(cc1)-c1ccc(cn1)C(O)=O)c1cccc2ccncc12 |r| Show InChI InChI=1S/C24H21N3O2/c1-16(21-4-2-3-18-11-12-25-15-22(18)21)26-13-17-5-7-19(8-6-17)23-10-9-20(14-27-23)24(28)29/h2-12,14-16,26H,13H2,1H3,(H,28,29)/t16-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	7.4	n/a
AstraZeneca R&D					Assay Description AMPD1 was added to buffer A (50 mM HEPES, 150 mM KCl, 5 mM MgCl2, and 0.5 mMglutathione [pH 7.4]) to a concentration of 10 nM. A substrate mix consis...				Chem Biol 21: 1486-96 (2014) Article DOI: 10.1016/j.chembiol.2014.09.011 BindingDB Entry DOI: 10.7270/Q2M0445M
					More data for this Ligand-Target Pair
AMP deaminase 1 (Homo sapiens (Human))	BDBM154584 (4-[4-({[(1R)-1-(isoquinolin-8-yl)ethyl]amino}methy...) Show SMILES COc1cc(ccc1C(O)=O)-c1ccc(CN[C@H](C)c2cccc3ccncc23)cc1 |r| Show InChI InChI=1S/C26H24N2O3/c1-17(22-5-3-4-20-12-13-27-16-24(20)22)28-15-18-6-8-19(9-7-18)21-10-11-23(26(29)30)25(14-21)31-2/h3-14,16-17,28H,15H2,1-2H3,(H,29,30)/t17-/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	7.4	n/a
AstraZeneca R&D					Assay Description AMPD1 was added to buffer A (50 mM HEPES, 150 mM KCl, 5 mM MgCl2, and 0.5 mMglutathione [pH 7.4]) to a concentration of 10 nM. A substrate mix consis...				Chem Biol 21: 1486-96 (2014) Article DOI: 10.1016/j.chembiol.2014.09.011 BindingDB Entry DOI: 10.7270/Q2M0445M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387837 (CHEMBL2058664) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(oc2c1)-c1ccncc1 |r| Show InChI InChI=1S/C32H33N5O5S/c1-21(2)17-37(31(39)24-8-9-26-29(15-24)42-30(35-26)23-10-12-33-13-11-23)18-28(38)27(14-22-6-4-3-5-7-22)36-32(40)41-19-25-16-34-20-43-25/h3-13,15-16,20-21,27-28,38H,14,17-19H2,1-2H3,(H,36,40)/t27-,28+/m0/s1	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	24	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387828 (CHEMBL2057523) Show SMILES CCN(C)c1nc2ccc(cc2o1)C(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)CC1CCCCC1 |r| Show InChI InChI=1S/C33H41N5O5S/c1-3-37(2)32-35-27-15-14-25(17-30(27)43-32)31(40)38(19-24-12-8-5-9-13-24)20-29(39)28(16-23-10-6-4-7-11-23)36-33(41)42-21-26-18-34-22-44-26/h4,6-7,10-11,14-15,17-18,22,24,28-29,39H,3,5,8-9,12-13,16,19-21H2,1-2H3,(H,36,41)/t28-,29+/m0/s1	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	26	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387838 (CHEMBL2057522) Show SMILES O[C@H](CN(CC1CCCCC1)C(=O)c1ccc2nc(oc2c1)N1CCCC1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C34H41N5O5S/c40-30(29(17-24-9-3-1-4-10-24)37-34(42)43-22-27-19-35-23-45-27)21-39(20-25-11-5-2-6-12-25)32(41)26-13-14-28-31(18-26)44-33(36-28)38-15-7-8-16-38/h1,3-4,9-10,13-14,18-19,23,25,29-30,40H,2,5-8,11-12,15-17,20-22H2,(H,37,42)/t29-,30+/m0/s1	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	26	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
AMP deaminase 1 (Rattus norvegicus (Rat))	BDBM154583 (6-[4-({[(1S)-1-(isoquinolin-8-yl)ethyl]amino}methy...) Show SMILES C[C@H](NCc1ccc(cc1)-c1ccc(cn1)C(O)=O)c1cccc2ccncc12 |r| Show InChI InChI=1S/C24H21N3O2/c1-16(21-4-2-3-18-11-12-25-15-22(18)21)26-13-17-5-7-19(8-6-17)23-10-9-20(14-27-23)24(28)29/h2-12,14-16,26H,13H2,1H3,(H,28,29)/t16-/m0/s1	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	7.4	n/a
AstraZeneca R&D					Assay Description AMPD1 was added to buffer A (50 mM HEPES, 150 mM KCl, 5 mM MgCl2, and 0.5 mMglutathione [pH 7.4]) to a concentration of 10 nM. A substrate mix consis...				Chem Biol 21: 1486-96 (2014) Article DOI: 10.1016/j.chembiol.2014.09.011 BindingDB Entry DOI: 10.7270/Q2M0445M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387839 (CHEMBL2057527) Show SMILES CC(C)(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(oc2c1)N1CCCC1 |r| Show InChI InChI=1S/C32H39N5O5S/c1-32(2,3)20-37(29(39)23-11-12-25-28(16-23)42-30(34-25)36-13-7-8-14-36)18-27(38)26(15-22-9-5-4-6-10-22)35-31(40)41-19-24-17-33-21-43-24/h4-6,9-12,16-17,21,26-27,38H,7-8,13-15,18-20H2,1-3H3,(H,35,40)/t26-,27+/m0/s1	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	27	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387840 (CHEMBL2057518) Show SMILES CCNc1nc2ccc(cc2o1)C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C29H35N5O5S/c1-4-31-28-32-23-11-10-21(13-26(23)39-28)27(36)34(15-19(2)3)16-25(35)24(12-20-8-6-5-7-9-20)33-29(37)38-17-22-14-30-18-40-22/h5-11,13-14,18-19,24-25,35H,4,12,15-17H2,1-3H3,(H,31,32)(H,33,37)/t24-,25+/m0/s1	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	28	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387842 (CHEMBL2057792) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(oc2c1)N(C)CC#C |r| Show InChI InChI=1S/C31H35N5O5S/c1-5-13-35(4)30-33-25-12-11-23(15-28(25)41-30)29(38)36(17-21(2)3)18-27(37)26(14-22-9-7-6-8-10-22)34-31(39)40-19-24-16-32-20-42-24/h1,6-12,15-16,20-21,26-27,37H,13-14,17-19H2,2-4H3,(H,34,39)/t26-,27+/m0/s1	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	30	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387841 (CHEMBL2057791) Show SMILES O[C@H](CN(CC1CCC(F)(F)CC1)C(=O)c1ccc2nc(oc2c1)N1CCCC1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C34H39F2N5O5S/c35-34(36)12-10-24(11-13-34)19-41(31(43)25-8-9-27-30(17-25)46-32(38-27)40-14-4-5-15-40)20-29(42)28(16-23-6-2-1-3-7-23)39-33(44)45-21-26-18-37-22-47-26/h1-3,6-9,17-18,22,24,28-29,42H,4-5,10-16,19-21H2,(H,39,44)/t28-,29+/m0/s1	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	30	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387844 (CHEMBL2057790) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(NCCCn3ccnc3)oc2c1 |r| Show InChI InChI=1S/C33H39N7O5S/c1-23(2)18-40(19-29(41)28(15-24-7-4-3-5-8-24)38-33(43)44-20-26-17-35-22-46-26)31(42)25-9-10-27-30(16-25)45-32(37-27)36-11-6-13-39-14-12-34-21-39/h3-5,7-10,12,14,16-17,21-23,28-29,41H,6,11,13,15,18-20H2,1-2H3,(H,36,37)(H,38,43)/t28-,29+/m0/s1	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	31	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387843 (CHEMBL2058910) Show SMILES CCN(C)c1nc2ccc(cc2o1)C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C30H37N5O5S/c1-5-34(4)29-32-24-12-11-22(14-27(24)40-29)28(37)35(16-20(2)3)17-26(36)25(13-21-9-7-6-8-10-21)33-30(38)39-18-23-15-31-19-41-23/h6-12,14-15,19-20,25-26,36H,5,13,16-18H2,1-4H3,(H,33,38)/t25-,26+/m0/s1	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	31	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387845 (CHEMBL2059117) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(oc2c1)N1CCCC1 |r| Show InChI InChI=1S/C31H37N5O5S/c1-21(2)17-36(29(38)23-10-11-25-28(15-23)41-30(33-25)35-12-6-7-13-35)18-27(37)26(14-22-8-4-3-5-9-22)34-31(39)40-19-24-16-32-20-42-24/h3-5,8-11,15-16,20-21,26-27,37H,6-7,12-14,17-19H2,1-2H3,(H,34,39)/t26-,27+/m0/s1	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	33	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387846 (CHEMBL2058663) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(oc2c1)C(C)C |r| Show InChI InChI=1S/C30H36N4O5S/c1-19(2)15-34(29(36)22-10-11-24-27(13-22)39-28(32-24)20(3)4)16-26(35)25(12-21-8-6-5-7-9-21)33-30(37)38-17-23-14-31-18-40-23/h5-11,13-14,18-20,25-26,35H,12,15-17H2,1-4H3,(H,33,37)/t25-,26+/m0/s1	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	37	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387847 (CHEMBL2057788) Show SMILES CCN(C)c1nc2ccc(cc2o1)C(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)CC(C)(C)C |r| Show InChI InChI=1S/C31H39N5O5S/c1-6-35(5)29-33-24-13-12-22(15-27(24)41-29)28(38)36(19-31(2,3)4)17-26(37)25(14-21-10-8-7-9-11-21)34-30(39)40-18-23-16-32-20-42-23/h7-13,15-16,20,25-26,37H,6,14,17-19H2,1-5H3,(H,34,39)/t25-,26+/m0/s1	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	37	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
AMP deaminase 1 (Homo sapiens (Human))	BDBM154583 (6-[4-({[(1S)-1-(isoquinolin-8-yl)ethyl]amino}methy...) Show SMILES C[C@H](NCc1ccc(cc1)-c1ccc(cn1)C(O)=O)c1cccc2ccncc12 |r| Show InChI InChI=1S/C24H21N3O2/c1-16(21-4-2-3-18-11-12-25-15-22(18)21)26-13-17-5-7-19(8-6-17)23-10-9-20(14-27-23)24(28)29/h2-12,14-16,26H,13H2,1H3,(H,28,29)/t16-/m0/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	7.4	n/a
AstraZeneca R&D					Assay Description AMPD1 was added to buffer A (50 mM HEPES, 150 mM KCl, 5 mM MgCl2, and 0.5 mMglutathione [pH 7.4]) to a concentration of 10 nM. A substrate mix consis...				Chem Biol 21: 1486-96 (2014) Article DOI: 10.1016/j.chembiol.2014.09.011 BindingDB Entry DOI: 10.7270/Q2M0445M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387849 (CHEMBL2057787) Show SMILES O[C@H](CN(CC#C)C(=O)c1ccc2nc(NCC#C)oc2c1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C29H27N5O5S/c1-3-12-31-28-32-23-11-10-21(15-26(23)39-28)27(36)34(13-4-2)17-25(35)24(14-20-8-6-5-7-9-20)33-29(37)38-18-22-16-30-19-40-22/h1-2,5-11,15-16,19,24-25,35H,12-14,17-18H2,(H,31,32)(H,33,37)/t24-,25+/m0/s1	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	38	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387848 (CHEMBL2059120) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(oc2c1)N1CCOCC1 |r| Show InChI InChI=1S/C31H37N5O6S/c1-21(2)17-36(29(38)23-8-9-25-28(15-23)42-30(33-25)35-10-12-40-13-11-35)18-27(37)26(14-22-6-4-3-5-7-22)34-31(39)41-19-24-16-32-20-43-24/h3-9,15-16,20-21,26-27,37H,10-14,17-19H2,1-2H3,(H,34,39)/t26-,27+/m0/s1	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	38	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387850 (CHEMBL2057786) Show SMILES CCc1nc2ccc(cc2o1)C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C29H34N4O5S/c1-4-27-31-23-11-10-21(13-26(23)38-27)28(35)33(15-19(2)3)16-25(34)24(12-20-8-6-5-7-9-20)32-29(36)37-17-22-14-30-18-39-22/h5-11,13-14,18-19,24-25,34H,4,12,15-17H2,1-3H3,(H,32,36)/t24-,25+/m0/s1	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	39	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387851 (CHEMBL2057524) Show SMILES O[C@H](CN(CC#C)C(=O)c1ccc2nc(oc2c1)N1CCCC1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C30H31N5O5S/c1-2-12-35(28(37)22-10-11-24-27(16-22)40-29(32-24)34-13-6-7-14-34)18-26(36)25(15-21-8-4-3-5-9-21)33-30(38)39-19-23-17-31-20-41-23/h1,3-5,8-11,16-17,20,25-26,36H,6-7,12-15,18-19H2,(H,33,38)/t25-,26+/m0/s1	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	40	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387852 (CHEMBL2057517) Show SMILES CNc1nc2ccc(cc2o1)C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C28H33N5O5S/c1-18(2)14-33(26(35)20-9-10-22-25(12-20)38-27(29-3)31-22)15-24(34)23(11-19-7-5-4-6-8-19)32-28(36)37-16-21-13-30-17-39-21/h4-10,12-13,17-18,23-24,34H,11,14-16H2,1-3H3,(H,29,31)(H,32,36)/t23-,24+/m0/s1	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	41	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387853 (CHEMBL2058901) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(N)oc2c1 |r| Show InChI InChI=1S/C27H31N5O5S/c1-17(2)13-32(25(34)19-8-9-21-24(11-19)37-26(28)30-21)14-23(33)22(10-18-6-4-3-5-7-18)31-27(35)36-15-20-12-29-16-38-20/h3-9,11-12,16-17,22-23,33H,10,13-15H2,1-2H3,(H2,28,30)(H,31,35)/t22-,23+/m0/s1	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	42	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387854 (CHEMBL2058903) Show SMILES CCN(C)c1nc2ccc(cc2o1)C(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccc2OCOc2c1 |r| Show InChI InChI=1S/C34H40N4O7/c1-5-37(4)33-35-26-13-12-25(17-30(26)45-33)32(40)38(18-22(2)3)19-28(39)27(15-23-9-7-6-8-10-23)36-34(41)42-20-24-11-14-29-31(16-24)44-21-43-29/h6-14,16-17,22,27-28,39H,5,15,18-21H2,1-4H3,(H,36,41)/t27-,28+/m0/s1	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	44	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387855 (CHEMBL2058904) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(C)oc2c1 |r| Show InChI InChI=1S/C28H32N4O5S/c1-18(2)14-32(27(34)21-9-10-23-26(12-21)37-19(3)30-23)15-25(33)24(11-20-7-5-4-6-8-20)31-28(35)36-16-22-13-29-17-38-22/h4-10,12-13,17-18,24-25,33H,11,14-16H2,1-3H3,(H,31,35)/t24-,25+/m0/s1	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	52	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387856 (CHEMBL2059119) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(oc2c1)N(C)C |r| Show InChI InChI=1S/C29H35N5O5S/c1-19(2)15-34(27(36)21-10-11-23-26(13-21)39-28(31-23)33(3)4)16-25(35)24(12-20-8-6-5-7-9-20)32-29(37)38-17-22-14-30-18-40-22/h5-11,13-14,18-19,24-25,35H,12,15-17H2,1-4H3,(H,32,37)/t24-,25+/m0/s1	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	53	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387829 (CHEMBL2057528) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncoc2c1 |r| Show InChI InChI=1S/C27H30N4O5S/c1-18(2)13-31(26(33)20-8-9-22-25(11-20)36-16-29-22)14-24(32)23(10-19-6-4-3-5-7-19)30-27(34)35-15-21-12-28-17-37-21/h3-9,11-12,16-18,23-24,32H,10,13-15H2,1-2H3,(H,30,34)/t23-,24+/m0/s1	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	55	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387857 (CHEMBL2057521) Show SMILES CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(oc2c1)N1CCCC1 |r| Show InChI InChI=1S/C29H33N5O5S/c1-2-33(27(36)21-10-11-23-26(15-21)39-28(31-23)34-12-6-7-13-34)17-25(35)24(14-20-8-4-3-5-9-20)32-29(37)38-18-22-16-30-19-40-22/h3-5,8-11,15-16,19,24-25,35H,2,6-7,12-14,17-18H2,1H3,(H,32,37)/t24-,25+/m0/s1	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	60	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387858 (CHEMBL2057794) Show SMILES CCN(C)c1nc2ccc(cc2o1)C(=O)N(CC(C)C)C[C@H](O)[C@H](Cc1cccnc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C29H36N6O5S/c1-5-34(4)28-32-23-9-8-21(12-26(23)40-28)27(37)35(15-19(2)3)16-25(36)24(11-20-7-6-10-30-13-20)33-29(38)39-17-22-14-31-18-41-22/h6-10,12-14,18-19,24-25,36H,5,11,15-17H2,1-4H3,(H,33,38)/t24-,25-/m0/s1	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	69	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
AMP deaminase 3 (Homo sapiens (Human))	BDBM154583 (6-[4-({[(1S)-1-(isoquinolin-8-yl)ethyl]amino}methy...) Show SMILES C[C@H](NCc1ccc(cc1)-c1ccc(cn1)C(O)=O)c1cccc2ccncc12 |r| Show InChI InChI=1S/C24H21N3O2/c1-16(21-4-2-3-18-11-12-25-15-22(18)21)26-13-17-5-7-19(8-6-17)23-10-9-20(14-27-23)24(28)29/h2-12,14-16,26H,13H2,1H3,(H,28,29)/t16-/m0/s1	KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	75	n/a	n/a	n/a	n/a	7.4	n/a
AstraZeneca R&D					Assay Description AMPD1 was added to buffer A (50 mM HEPES, 150 mM KCl, 5 mM MgCl2, and 0.5 mMglutathione [pH 7.4]) to a concentration of 10 nM. A substrate mix consis...				Chem Biol 21: 1486-96 (2014) Article DOI: 10.1016/j.chembiol.2014.09.011 BindingDB Entry DOI: 10.7270/Q2M0445M
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387859 (CHEMBL2057520) Show SMILES CCN(C)c1nc2ccc(cc2o1)C(=O)N(CC)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C28H33N5O5S/c1-4-32(3)27-30-22-12-11-20(14-25(22)38-27)26(35)33(5-2)16-24(34)23(13-19-9-7-6-8-10-19)31-28(36)37-17-21-15-29-18-39-21/h6-12,14-15,18,23-24,34H,4-5,13,16-17H2,1-3H3,(H,31,36)/t23-,24+/m0/s1	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	79	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387860 (CHEMBL2057514) Show SMILES CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(oc2c1)N1CCCC1 |r| Show InChI InChI=1S/C28H31N5O5S/c1-32(26(35)20-9-10-22-25(14-20)38-27(30-22)33-11-5-6-12-33)16-24(34)23(13-19-7-3-2-4-8-19)31-28(36)37-17-21-15-29-18-39-21/h2-4,7-10,14-15,18,23-24,34H,5-6,11-13,16-17H2,1H3,(H,31,36)/t23-,24+/m0/s1	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	84	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387861 (CHEMBL2059116) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1cccnc1)NC(=O)OCc1cncs1)C(=O)c1ccc2ncsc2c1 |r| Show InChI InChI=1S/C26H29N5O4S2/c1-17(2)12-31(25(33)19-5-6-21-24(9-19)37-16-29-21)13-23(32)22(8-18-4-3-7-27-10-18)30-26(34)35-14-20-11-28-15-36-20/h3-7,9-11,15-17,22-23,32H,8,12-14H2,1-2H3,(H,30,34)/t22-,23+/m0/s1	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	90	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387862 (CHEMBL2059123) Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)c1ccc2nc(oc2c1)N1CCN(C)CC1 |r| Show InChI InChI=1S/C32H40N6O5S/c1-22(2)18-38(30(40)24-9-10-26-29(16-24)43-31(34-26)37-13-11-36(3)12-14-37)19-28(39)27(15-23-7-5-4-6-8-23)35-32(41)42-20-25-17-33-21-44-25/h4-10,16-17,21-22,27-28,39H,11-15,18-20H2,1-3H3,(H,35,41)/t27-,28+/m0/s1	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	92	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387863 (CHEMBL2057789) Show SMILES CCNc1nc2ccc(cc2o1)C(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)CC(C)(C)O |r| Show InChI InChI=1S/C29H35N5O6S/c1-4-31-27-32-22-11-10-20(13-25(22)40-27)26(36)34(17-29(2,3)38)15-24(35)23(12-19-8-6-5-7-9-19)33-28(37)39-16-21-14-30-18-41-21/h5-11,13-14,18,23-24,35,38H,4,12,15-17H2,1-3H3,(H,31,32)(H,33,37)/t23-,24+/m0/s1	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	97	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387864 (CHEMBL2059126) Show SMILES CCN(C)c1nc2ccc(cc2o1)C(=O)N(C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C27H31N5O5S/c1-4-31(2)26-29-21-11-10-19(13-24(21)37-26)25(34)32(3)15-23(33)22(12-18-8-6-5-7-9-18)30-27(35)36-16-20-14-28-17-38-20/h5-11,13-14,17,22-23,33H,4,12,15-16H2,1-3H3,(H,30,35)/t22-,23+/m0/s1	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	110	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387865 (CHEMBL2059127) Show SMILES O[C@H](CN(CCN1CCOCC1)C(=O)c1ccc2nc(oc2c1)N1CCCC1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C33H40N6O6S/c40-29(28(18-24-6-2-1-3-7-24)36-33(42)44-22-26-20-34-23-46-26)21-39(13-12-37-14-16-43-17-15-37)31(41)25-8-9-27-30(19-25)45-32(35-27)38-10-4-5-11-38/h1-3,6-9,19-20,23,28-29,40H,4-5,10-18,21-22H2,(H,36,42)/t28-,29+/m0/s1	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	120	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387866 (CHEMBL2059122) Show SMILES O[C@H](CN(CCN1CCCC1)C(=O)c1ccc2nc(oc2c1)N1CCCC1)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C33H40N6O5S/c40-29(28(18-24-8-2-1-3-9-24)36-33(42)43-22-26-20-34-23-45-26)21-39(17-16-37-12-4-5-13-37)31(41)25-10-11-27-30(19-25)44-32(35-27)38-14-6-7-15-38/h1-3,8-11,19-20,23,28-29,40H,4-7,12-18,21-22H2,(H,36,42)/t28-,29+/m0/s1	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	130	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387867 (CHEMBL2058909) Show SMILES CCN(C)c1nc2ccc(cc2o1)C(=O)N(CCN1CCOCC1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C32H40N6O6S/c1-3-36(2)31-34-26-10-9-24(18-29(26)44-31)30(40)38(12-11-37-13-15-42-16-14-37)20-28(39)27(17-23-7-5-4-6-8-23)35-32(41)43-21-25-19-33-22-45-25/h4-10,18-19,22,27-28,39H,3,11-17,20-21H2,1-2H3,(H,35,41)/t27-,28+/m0/s1	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	140	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387868 (CHEMBL2059121) Show SMILES CCN(C)c1nc2ccc(cc2o1)C(=O)N(CCN1CCCC1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1 |r| Show InChI InChI=1S/C32H40N6O5S/c1-3-36(2)31-34-26-12-11-24(18-29(26)43-31)30(40)38(16-15-37-13-7-8-14-37)20-28(39)27(17-23-9-5-4-6-10-23)35-32(41)42-21-25-19-33-22-44-25/h4-6,9-12,18-19,22,27-28,39H,3,7-8,13-17,20-21H2,1-2H3,(H,35,41)/t27-,28+/m0/s1	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	140	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50387869 (CHEMBL2057525) Show SMILES CCN(C)c1nc2ccc(cc2o1)C(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)CC(C)(C)O |r| Show InChI InChI=1S/C30H37N5O6S/c1-5-34(4)28-32-23-12-11-21(14-26(23)41-28)27(37)35(18-30(2,3)39)16-25(36)24(13-20-9-7-6-8-10-20)33-29(38)40-17-22-15-31-19-42-22/h6-12,14-15,19,24-25,36,39H,5,13,16-18H2,1-4H3,(H,33,38)/t24-,25+/m0/s1	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	140	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Infectious Diseases BVBA Curated by ChEMBL					Assay Description Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis				Bioorg Med Chem Lett 22: 4998-5002 (2012) Article DOI: 10.1016/j.bmcl.2012.06.022 BindingDB Entry DOI: 10.7270/Q22Z16KC
					More data for this Ligand-Target Pair

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