Compile Data Set for Download or QSAR

Found 64 hits with Last Name = 'weetall' and Initial = 'm'   

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
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106090 ((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((4-methoxy-buty...) Show SMILES COCCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C34H42N4O8/c1-23-9-5-6-10-27(23)37-34(43)35-26-14-11-24(12-15-26)19-32(40)38(17-7-8-18-44-2)22-31(39)36-28(21-33(41)42)25-13-16-29(45-3)30(20-25)46-4/h5-6,9-16,20,28H,7-8,17-19,21-22H2,1-4H3,(H,36,39)(H,41,42)(H2,35,37,43)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106091 ((S)-3-Benzo[1,3]dioxol-5-yl-3-((S)-4-methyl-2-{2-[...) Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C32H36N4O7/c1-19(2)14-26(31(40)35-25(17-30(38)39)22-10-13-27-28(16-22)43-18-42-27)34-29(37)15-21-8-11-23(12-9-21)33-32(41)36-24-7-5-4-6-20(24)3/h4-13,16,19,25-26H,14-15,17-18H2,1-3H3,(H,34,37)(H,35,40)(H,38,39)(H2,33,36,41)/t25-,26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106083 ((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C32H38N4O7/c1-22-7-4-5-8-27(22)35-32(41)33-25-13-9-23(10-14-25)19-30(38)36(17-6-18-42-2)21-29(37)34-28(20-31(39)40)24-11-15-26(43-3)16-12-24/h4-5,7-16,28H,6,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106086 ((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-prop...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C33H40N4O8/c1-22-8-5-6-9-26(22)36-33(42)34-25-13-10-23(11-14-25)18-31(39)37(16-7-17-43-2)21-30(38)35-27(20-32(40)41)24-12-15-28(44-3)29(19-24)45-4/h5-6,8-15,19,27H,7,16-18,20-21H2,1-4H3,(H,35,38)(H,40,41)(H2,34,36,42)/t27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106085 ((E)-(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)\C=C\C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C28H36N4O6/c1-4-8-23(18-27(35)36)29-25(33)19-32(15-7-16-38-3)26(34)17-21-11-13-22(14-12-21)30-28(37)31-24-10-6-5-9-20(24)2/h4-6,8-14,23H,7,15-19H2,1-3H3,(H,29,33)(H,35,36)(H2,30,31,37)/b8-4+/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	7.70	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by mouse Very late antigen 4 (VLA-4) integrin				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106085 ((E)-(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)\C=C\C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C28H36N4O6/c1-4-8-23(18-27(35)36)29-25(33)19-32(15-7-16-38-3)26(34)17-21-11-13-22(14-12-21)30-28(37)31-24-10-6-5-9-20(24)2/h4-6,8-14,23H,7,15-19H2,1-3H3,(H,29,33)(H,35,36)(H2,30,31,37)/b8-4+/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106082 ((S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-urei...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106086 ((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-prop...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C33H40N4O8/c1-22-8-5-6-9-26(22)36-33(42)34-25-13-10-23(11-14-25)18-31(39)37(16-7-17-43-2)21-30(38)35-27(20-32(40)41)24-12-15-28(44-3)29(19-24)45-4/h5-6,8-15,19,27H,7,16-18,20-21H2,1-4H3,(H,35,38)(H,40,41)(H2,34,36,42)/t27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 5 (VLA-5)				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106082 ((S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-urei...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 4 (VLA-4)				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106085 ((E)-(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)\C=C\C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C28H36N4O6/c1-4-8-23(18-27(35)36)29-25(33)19-32(15-7-16-38-3)26(34)17-21-11-13-22(14-12-21)30-28(37)31-24-10-6-5-9-20(24)2/h4-6,8-14,23H,7,15-19H2,1-3H3,(H,29,33)(H,35,36)(H2,30,31,37)/b8-4+/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106098 ((R)-3-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phe...) Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@H](CC=C)CC(O)=O Show InChI InChI=1S/C28H36N4O5/c1-5-8-22(17-26(34)35)29-27(36)24(15-18(2)3)31-25(33)16-20-11-13-21(14-12-20)30-28(37)32-23-10-7-6-9-19(23)4/h5-7,9-14,18,22,24H,1,8,15-17H2,2-4H3,(H,29,36)(H,31,33)(H,34,35)(H2,30,32,37)/t22-,24+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106093 ((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methyl-butyl...) Show SMILES COc1ccc(cc1OC)[C@H](CC(O)=O)NC(=O)CN(CCC(C)C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C34H42N4O7/c1-22(2)16-17-38(21-31(39)36-28(20-33(41)42)25-12-15-29(44-4)30(19-25)45-5)32(40)18-24-10-13-26(14-11-24)35-34(43)37-27-9-7-6-8-23(27)3/h6-15,19,22,28H,16-18,20-21H2,1-5H3,(H,36,39)(H,41,42)(H2,35,37,43)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106085 ((E)-(S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)\C=C\C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C28H36N4O6/c1-4-8-23(18-27(35)36)29-25(33)19-32(15-7-16-38-3)26(34)17-21-11-13-22(14-12-21)30-28(37)31-24-10-6-5-9-20(24)2/h4-6,8-14,23H,7,15-19H2,1-3H3,(H,29,33)(H,35,36)(H2,30,31,37)/b8-4+/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by rat Very late antigen 4 (VLA-4) integrin				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106082 ((S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-urei...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by mouse Very late antigen 4 (VLA-4) integrin				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106086 ((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-prop...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C33H40N4O8/c1-22-8-5-6-9-26(22)36-33(42)34-25-13-10-23(11-14-25)18-31(39)37(16-7-17-43-2)21-30(38)35-27(20-32(40)41)24-12-15-28(44-3)29(19-24)45-4/h5-6,8-15,19,27H,7,16-18,20-21H2,1-4H3,(H,35,38)(H,40,41)(H2,34,36,42)/t27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by rat Very late antigen 4 (VLA-4) integrin				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106082 ((S)-3-[2-((3-Methoxy-propyl)-{2-[4-(3-o-tolyl-urei...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C31H36N4O6/c1-22-9-6-7-12-26(22)34-31(40)32-25-15-13-23(14-16-25)19-29(37)35(17-8-18-41-2)21-28(36)33-27(20-30(38)39)24-10-4-3-5-11-24/h3-7,9-16,27H,8,17-21H2,1-2H3,(H,33,36)(H,38,39)(H2,32,34,40)/t27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by rat Very late antigen 4 (VLA-4) integrin				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106086 ((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-prop...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C33H40N4O8/c1-22-8-5-6-9-26(22)36-33(42)34-25-13-10-23(11-14-25)18-31(39)37(16-7-17-43-2)21-30(38)35-27(20-32(40)41)24-12-15-28(44-3)29(19-24)45-4/h5-6,8-15,19,27H,7,16-18,20-21H2,1-4H3,(H,35,38)(H,40,41)(H2,34,36,42)/t27-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by mouse Very late antigen 4 (VLA-4) integrin				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106083 ((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C32H38N4O7/c1-22-7-4-5-8-27(22)35-32(41)33-25-13-9-23(10-14-25)19-30(38)36(17-6-18-42-2)21-29(37)34-28(20-31(39)40)24-11-15-26(43-3)16-12-24/h4-5,7-16,28H,6,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by rat Very late antigen 4 (VLA-4) integrin				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106099 (CHEMBL321739 | Lithium; (S)-3-[2-((3-methyl-butyl)...) Show SMILES CC(C)CCN(CC(=O)N[C@@H](CC([O-])=O)c1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C32H38N4O5/c1-22(2)17-18-36(21-29(37)34-28(20-31(39)40)25-10-5-4-6-11-25)30(38)19-24-13-15-26(16-14-24)33-32(41)35-27-12-8-7-9-23(27)3/h4-16,22,28H,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/p-1/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106083 ((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C32H38N4O7/c1-22-7-4-5-8-27(22)35-32(41)33-25-13-9-23(10-14-25)19-30(38)36(17-6-18-42-2)21-29(37)34-28(20-31(39)40)24-11-15-26(43-3)16-12-24/h4-5,7-16,28H,6,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to fibronectin by Very late antigen 5 (VLA-5)				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106102 ((E)-(S)-3-[2-((3-Methyl-butyl)-{2-[4-(3-o-tolyl-ur...) Show SMILES C\C=C\[C@H](CC(O)=O)NC(=O)CN(CCC(C)C)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C29H38N4O5/c1-5-8-24(18-28(36)37)30-26(34)19-33(16-15-20(2)3)27(35)17-22-11-13-23(14-12-22)31-29(38)32-25-10-7-6-9-21(25)4/h5-14,20,24H,15-19H2,1-4H3,(H,30,34)(H,36,37)(H2,31,32,38)/b8-5+/t24-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106083 ((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C32H38N4O7/c1-22-7-4-5-8-27(22)35-32(41)33-25-13-9-23(10-14-25)19-30(38)36(17-6-18-42-2)21-29(37)34-28(20-31(39)40)24-11-15-26(43-3)16-12-24/h4-5,7-16,28H,6,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	52	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by mouse Very late antigen 4 (VLA-4) integrin				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106097 (3-{[2-((3-Methyl-butyl)-{2-[4-(3-o-tolyl-ureido)-p...) Show SMILES CC(C)CCN(CC(=O)N(CCC(O)=O)CCc1ccccc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C34H42N4O5/c1-25(2)17-20-38(24-32(40)37(22-19-33(41)42)21-18-27-10-5-4-6-11-27)31(39)23-28-13-15-29(16-14-28)35-34(43)36-30-12-8-7-9-26(30)3/h4-16,25H,17-24H2,1-3H3,(H,41,42)(H2,35,36,43)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	98	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
DNA gyrase subunit A (Escherichia coli (strain K12))	BDBM50457571 (CHEMBL4218301) Show SMILES CCNCc1cc2cc-3c(CCCc4c(O)c(C(O)=O)c(=O)[nH]c-34)cc2n1C Show InChI InChI=1S/C21H23N3O4/c1-3-22-10-13-7-12-8-15-11(9-16(12)24(13)2)5-4-6-14-18(15)23-20(26)17(19(14)25)21(27)28/h7-9,22H,3-6,10H2,1-2H3,(H,27,28)(H2,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	760	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of His tagged Escherichia coli ATCC 25922 DNA gyrase A SD-LY mutant expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduc...				J Med Chem 61: 4456-4475 (2018) Article DOI: 10.1021/acs.jmedchem.8b00114 BindingDB Entry DOI: 10.7270/Q2H997TF
					More data for this Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	BDBM50520671 (CHEMBL4459971) Show SMILES CCc1nc(C)cn2nc(cc12)-c1cc(=O)n2cc(cc(C)c2n1)C1CCN(C)CC1 Show InChI InChI=1S/C24H28N6O/c1-5-19-22-11-21(27-30(22)13-16(3)25-19)20-12-23(31)29-14-18(10-15(2)24(29)26-20)17-6-8-28(4)9-7-17/h10-14,17H,5-9H2,1-4H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Inhibition of human ERG at 37 degC				J Med Chem 61: 6501-6517 (2018) Article DOI: 10.1021/acs.jmedchem.8b00741 BindingDB Entry DOI: 10.7270/Q24171F3
					More data for this Ligand-Target Pair
DNA gyrase subunit A (Escherichia coli (strain K12))	BDBM21690 (1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,...) Show SMILES OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O Show InChI InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of His tagged Escherichia coli ATCC 25922 DNA gyrase A SD-LY mutant expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as reduc...				J Med Chem 61: 4456-4475 (2018) Article DOI: 10.1021/acs.jmedchem.8b00114 BindingDB Entry DOI: 10.7270/Q2H997TF
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106087 (1,3-Diphenyl-urea derivative | CHEMBL98307) Show SMILES CC(C)CN(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)NC(CC([O-])=O)c1ccccc1 Show InChI InChI=1S/C30H35N5O5/c1-20(2)19-35(30(40)33-26(18-28(37)38)23-10-5-4-6-11-23)34-27(36)17-22-13-15-24(16-14-22)31-29(39)32-25-12-8-7-9-21(25)3/h4-16,20,26H,17-19H2,1-3H3,(H,33,40)(H,34,36)(H,37,38)(H2,31,32,39)/p-1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106094 (1,3-Diphenyl-urea derivative | CHEMBL98793) Show SMILES CC(C)CN(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)NC(CC=C)CC([O-])=O Show InChI InChI=1S/C27H35N5O5/c1-5-8-22(16-25(34)35)29-27(37)32(17-18(2)3)31-24(33)15-20-11-13-21(14-12-20)28-26(36)30-23-10-7-6-9-19(23)4/h5-7,9-14,18,22H,1,8,15-17H2,2-4H3,(H,29,37)(H,31,33)(H,34,35)(H2,28,30,36)/p-1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50106083 ((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)cc1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C32H38N4O7/c1-22-7-4-5-8-27(22)35-32(41)33-25-13-9-23(10-14-25)19-30(38)36(17-6-18-42-2)21-29(37)34-28(20-31(39)40)24-11-15-26(43-3)16-12-24/h4-5,7-16,28H,6,17-21H2,1-3H3,(H,34,37)(H,39,40)(H2,33,35,41)/t28-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by alpha4-beta7 integrin				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106088 (CHEMBL99888 | Lithium; (R)-((S)-5-methyl-3-{2-[4-(...) Show SMILES CC(C)C[C@@H](CC(=O)N[C@@H](C([O-])=O)c1ccccc1)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C31H36N4O5/c1-20(2)17-25(19-28(37)35-29(30(38)39)23-10-5-4-6-11-23)32-27(36)18-22-13-15-24(16-14-22)33-31(40)34-26-12-8-7-9-21(26)3/h4-16,20,25,29H,17-19H2,1-3H3,(H,32,36)(H,35,37)(H,38,39)(H2,33,34,40)/p-1/t25-,29+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106095 ((S)-3-((S)-5-Methyl-3-{2-[4-(3-o-tolyl-ureido)-phe...) Show SMILES CC(C)C[C@@H](CC(=O)N[C@@H](CC(O)=O)c1ccccc1)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C32H38N4O5/c1-21(2)17-26(19-30(38)35-28(20-31(39)40)24-10-5-4-6-11-24)33-29(37)18-23-13-15-25(16-14-23)34-32(41)36-27-12-8-7-9-22(27)3/h4-16,21,26,28H,17-20H2,1-3H3,(H,33,37)(H,35,38)(H,39,40)(H2,34,36,41)/t26-,28-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50448109 (CHEMBL3121811) Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncccn1)C(F)(F)F |r| Show InChI InChI=1S/C22H16F4N6O2S/c1-12-8-19-15(9-17(12)23)16(10-27)20(32(19)21-28-6-3-7-29-21)18-5-4-14(11-30-18)35(33,34)31-13(2)22(24,25)26/h3-9,11,13,31H,1-2H3/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes				J Med Chem 57: 2121-35 (2014) Article DOI: 10.1021/jm401621g BindingDB Entry DOI: 10.7270/Q2RR20RN
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50448108 (CHEMBL3121694) Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncc(F)cn1)C(F)(F)F |r| Show InChI InChI=1S/C22H15F5N6O2S/c1-11-5-19-15(6-17(11)24)16(7-28)20(33(19)21-30-8-13(23)9-31-21)18-4-3-14(10-29-18)36(34,35)32-12(2)22(25,26)27/h3-6,8-10,12,32H,1-2H3/t12-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes				J Med Chem 57: 2121-35 (2014) Article DOI: 10.1021/jm401621g BindingDB Entry DOI: 10.7270/Q2RR20RN
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50448107 (CHEMBL3121798) Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncccc1F)C(F)(F)F |r,wD:1.0,(62.21,-19.89,;61.43,-18.56,;59.89,-18.57,;59.13,-19.9,;59.14,-21.44,;60.47,-20.67,;57.6,-19.91,;56.81,-18.58,;55.27,-18.59,;54.52,-19.93,;55.29,-21.26,;56.83,-21.25,;52.98,-19.94,;52.07,-18.7,;52.53,-17.23,;53,-15.76,;50.6,-19.18,;49.27,-18.42,;47.94,-19.19,;46.6,-18.42,;47.94,-20.73,;46.6,-21.5,;49.27,-21.5,;50.61,-20.72,;52.08,-21.19,;52.85,-22.52,;54.38,-22.51,;55.15,-23.83,;54.38,-25.17,;52.85,-25.17,;52.08,-23.84,;50.54,-23.84,;62.2,-17.22,;63.74,-17.21,;61.42,-15.89,;62.95,-15.87,)| Show InChI InChI=1S/C23H16F5N5O2S/c1-12-8-20-15(9-18(12)25)16(10-29)21(33(20)22-17(24)4-3-7-30-22)19-6-5-14(11-31-19)36(34,35)32-13(2)23(26,27)28/h3-9,11,13,32H,1-2H3/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes				J Med Chem 57: 2121-35 (2014) Article DOI: 10.1021/jm401621g BindingDB Entry DOI: 10.7270/Q2RR20RN
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50448106 (CHEMBL3120505) Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ncccn1 |r| Show InChI InChI=1S/C23H18F4N6O2S/c1-3-14-9-20-16(10-18(14)24)17(11-28)21(33(20)22-29-7-4-8-30-22)19-6-5-15(12-31-19)36(34,35)32-13(2)23(25,26)27/h4-10,12-13,32H,3H2,1-2H3/t13-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes				J Med Chem 57: 2121-35 (2014) Article DOI: 10.1021/jm401621g BindingDB Entry DOI: 10.7270/Q2RR20RN
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50448105 (CHEMBL3121800) Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ccccn1 |r| Show InChI InChI=1S/C24H19F4N5O2S/c1-3-15-10-21-17(11-19(15)25)18(12-29)23(33(21)22-6-4-5-9-30-22)20-8-7-16(13-31-20)36(34,35)32-14(2)24(26,27)28/h4-11,13-14,32H,3H2,1-2H3/t14-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes				J Med Chem 57: 2121-35 (2014) Article DOI: 10.1021/jm401621g BindingDB Entry DOI: 10.7270/Q2RR20RN
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50448104 (CHEMBL3121804) Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ncc(F)cn1 |r| Show InChI InChI=1S/C23H17F5N6O2S/c1-3-13-6-20-16(7-18(13)25)17(8-29)21(34(20)22-31-9-14(24)10-32-22)19-5-4-15(11-30-19)37(35,36)33-12(2)23(26,27)28/h4-7,9-12,33H,3H2,1-2H3/t12-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 in human liver microsomes				J Med Chem 57: 2121-35 (2014) Article DOI: 10.1021/jm401621g BindingDB Entry DOI: 10.7270/Q2RR20RN
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50448109 (CHEMBL3121811) Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncccn1)C(F)(F)F |r| Show InChI InChI=1S/C22H16F4N6O2S/c1-12-8-19-15(9-17(12)23)16(10-27)20(32(19)21-28-6-3-7-29-21)18-5-4-14(11-30-18)35(33,34)31-13(2)22(24,25)26/h3-9,11,13,31H,1-2H3/t13-/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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes				J Med Chem 57: 2121-35 (2014) Article DOI: 10.1021/jm401621g BindingDB Entry DOI: 10.7270/Q2RR20RN
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50448108 (CHEMBL3121694) Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncc(F)cn1)C(F)(F)F |r| Show InChI InChI=1S/C22H15F5N6O2S/c1-11-5-19-15(6-17(11)24)16(7-28)20(33(19)21-30-8-13(23)9-31-21)18-4-3-14(10-29-18)36(34,35)32-12(2)22(25,26)27/h3-6,8-10,12,32H,1-2H3/t12-/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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes				J Med Chem 57: 2121-35 (2014) Article DOI: 10.1021/jm401621g BindingDB Entry DOI: 10.7270/Q2RR20RN
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50448107 (CHEMBL3121798) Show SMILES C[C@H](NS(=O)(=O)c1ccc(nc1)-c1c(C#N)c2cc(F)c(C)cc2n1-c1ncccc1F)C(F)(F)F |r,wD:1.0,(62.21,-19.89,;61.43,-18.56,;59.89,-18.57,;59.13,-19.9,;59.14,-21.44,;60.47,-20.67,;57.6,-19.91,;56.81,-18.58,;55.27,-18.59,;54.52,-19.93,;55.29,-21.26,;56.83,-21.25,;52.98,-19.94,;52.07,-18.7,;52.53,-17.23,;53,-15.76,;50.6,-19.18,;49.27,-18.42,;47.94,-19.19,;46.6,-18.42,;47.94,-20.73,;46.6,-21.5,;49.27,-21.5,;50.61,-20.72,;52.08,-21.19,;52.85,-22.52,;54.38,-22.51,;55.15,-23.83,;54.38,-25.17,;52.85,-25.17,;52.08,-23.84,;50.54,-23.84,;62.2,-17.22,;63.74,-17.21,;61.42,-15.89,;62.95,-15.87,)| Show InChI InChI=1S/C23H16F5N5O2S/c1-12-8-20-15(9-18(12)25)16(10-29)21(33(20)22-17(24)4-3-7-30-22)19-6-5-14(11-31-19)36(34,35)32-13(2)23(26,27)28/h3-9,11,13,32H,1-2H3/t13-/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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes				J Med Chem 57: 2121-35 (2014) Article DOI: 10.1021/jm401621g BindingDB Entry DOI: 10.7270/Q2RR20RN
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50448106 (CHEMBL3120505) Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ncccn1 |r| Show InChI InChI=1S/C23H18F4N6O2S/c1-3-14-9-20-16(10-18(14)24)17(11-28)21(33(20)22-29-7-4-8-30-22)19-6-5-15(12-31-19)36(34,35)32-13(2)23(25,26)27/h4-10,12-13,32H,3H2,1-2H3/t13-/m0/s1	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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes				J Med Chem 57: 2121-35 (2014) Article DOI: 10.1021/jm401621g BindingDB Entry DOI: 10.7270/Q2RR20RN
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50448104 (CHEMBL3121804) Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ncc(F)cn1 |r| Show InChI InChI=1S/C23H17F5N6O2S/c1-3-13-6-20-16(7-18(13)25)17(8-29)21(34(20)22-31-9-14(24)10-32-22)19-5-4-15(11-30-19)37(35,36)33-12(2)23(26,27)28/h4-7,9-12,33H,3H2,1-2H3/t12-/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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes				J Med Chem 57: 2121-35 (2014) Article DOI: 10.1021/jm401621g BindingDB Entry DOI: 10.7270/Q2RR20RN
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50448105 (CHEMBL3121800) Show SMILES CCc1cc2n(c(c(C#N)c2cc1F)-c1ccc(cn1)S(=O)(=O)N[C@@H](C)C(F)(F)F)-c1ccccn1 |r| Show InChI InChI=1S/C24H19F4N5O2S/c1-3-15-10-21-17(11-19(15)25)18(12-29)23(33(21)22-6-4-5-9-30-22)20-8-7-16(13-31-20)36(34,35)32-14(2)24(26,27)28/h4-11,13-14,32H,3H2,1-2H3/t14-/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	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
PTC Therapeutics, Inc. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 in human liver microsomes				J Med Chem 57: 2121-35 (2014) Article DOI: 10.1021/jm401621g BindingDB Entry DOI: 10.7270/Q2RR20RN
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106084 (CHEMBL103417 | [N-Allyl-N'-((R)-4-methyl-2-{2-[4-(...) Show SMILES CC(C)C[C@@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)NN(CC=C)CC(O)=O Show InChI InChI=1S/C27H35N5O5/c1-5-14-32(17-25(34)35)31-26(36)23(15-18(2)3)29-24(33)16-20-10-12-21(13-11-20)28-27(37)30-22-9-7-6-8-19(22)4/h5-13,18,23H,1,14-17H2,2-4H3,(H,29,33)(H,31,36)(H,34,35)(H2,28,30,37)/t23-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106096 (3-[((R)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl...) Show SMILES CC(C)C[C@@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N(CCC(O)=O)CCc1ccccc1 Show InChI InChI=1S/C33H40N4O5/c1-23(2)21-29(32(41)37(20-18-31(39)40)19-17-25-10-5-4-6-11-25)35-30(38)22-26-13-15-27(16-14-26)34-33(42)36-28-12-8-7-9-24(28)3/h4-16,23,29H,17-22H2,1-3H3,(H,35,38)(H,39,40)(H2,34,36,42)/t29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50266625 (CHEMBL4081789) Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1cn2cc(C)nc(C)c2n1 Show InChI InChI=1S/C20H24N6O/c1-14-12-26-13-18(22-19(26)15(2)21-14)23-20(27)16-4-6-17(7-5-16)25-10-8-24(3)9-11-25/h4-7,12-13H,8-11H2,1-3H3,(H,23,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				J Med Chem 60: 4444-4457 (2017) Article DOI: 10.1021/acs.jmedchem.7b00406 BindingDB Entry DOI: 10.7270/Q2N300FC
					More data for this Ligand-Target Pair
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50266625 (CHEMBL4081789) Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1cn2cc(C)nc(C)c2n1 Show InChI InChI=1S/C20H24N6O/c1-14-12-26-13-18(22-19(26)15(2)21-14)23-20(27)16-4-6-17(7-5-16)25-10-8-24(3)9-11-25/h4-7,12-13H,8-11H2,1-3H3,(H,23,27)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				J Med Chem 60: 4444-4457 (2017) Article DOI: 10.1021/acs.jmedchem.7b00406 BindingDB Entry DOI: 10.7270/Q2N300FC
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50266625 (CHEMBL4081789) Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1cn2cc(C)nc(C)c2n1 Show InChI InChI=1S/C20H24N6O/c1-14-12-26-13-18(22-19(26)15(2)21-14)23-20(27)16-4-6-17(7-5-16)25-10-8-24(3)9-11-25/h4-7,12-13H,8-11H2,1-3H3,(H,23,27)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				J Med Chem 60: 4444-4457 (2017) Article DOI: 10.1021/acs.jmedchem.7b00406 BindingDB Entry DOI: 10.7270/Q2N300FC
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50106089 ((S)-3-(4-Methoxy-phenyl)-3-[2-((3-methoxy-propyl)-...) Show SMILES CCOC(=O)C[C@H](NC(=O)CN(CCCOC)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)c1ccc(OC)cc1 Show InChI InChI=1S/C34H42N4O7/c1-5-45-33(41)22-30(26-13-17-28(44-4)18-14-26)36-31(39)23-38(19-8-20-43-3)32(40)21-25-11-15-27(16-12-25)35-34(42)37-29-10-7-6-9-24(29)2/h6-7,9-18,30H,5,8,19-23H2,1-4H3,(H,36,39)(H2,35,37,42)/t30-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description In vitro Very late antigen 4 cell adhesion inhibitory activity measured by binding of fluorescently labeled Ramos cells to immobilized VCAM-1.				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50106086 ((S)-3-(3,4-Dimethoxy-phenyl)-3-[2-((3-methoxy-prop...) Show SMILES COCCCN(CC(=O)N[C@@H](CC(O)=O)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1 Show InChI InChI=1S/C33H40N4O8/c1-22-8-5-6-9-26(22)36-33(42)34-25-13-10-23(11-14-25)18-31(39)37(16-7-17-43-2)21-30(38)35-27(20-32(40)41)24-12-15-28(44-3)29(19-24)45-4/h5-6,8-15,19,27H,7,16-18,20-21H2,1-4H3,(H,35,38)(H,40,41)(H2,34,36,42)/t27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institute for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of fluorescent Ramos cell adhesion to VCAM-1 by alpha4-beta7 integrin				Bioorg Med Chem Lett 11: 2955-8 (2001) BindingDB Entry DOI: 10.7270/Q20001CZ
					More data for this Ligand-Target Pair

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