Compile Data Set for Download or QSAR

Found 248 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1 [T112H]'   

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 [T112H] (Homo sapiens (Human))	BDBM17156 (3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]...) Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C30H29N3O5/c1-20-6-3-4-8-25(20)31-30(37)32-26-15-14-23(18-27(26)38-2)24-7-5-17-33(29(24)36)19-22-11-9-21(10-12-22)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.5	-52.6	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17156 (3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]...) Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C30H29N3O5/c1-20-6-3-4-8-25(20)31-30(37)32-26-15-14-23(18-27(26)38-2)24-7-5-17-33(29(24)36)19-22-11-9-21(10-12-22)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.501	-52.5	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17169 ((3R)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carba...) Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@H](C)CC(O)=O)c1=O |r| Show InChI InChI=1S/C31H31N3O5/c1-20-7-4-5-9-26(20)32-31(38)33-27-15-14-24(18-28(27)39-3)25-8-6-16-34(30(25)37)19-22-10-12-23(13-11-22)21(2)17-29(35)36/h4-16,18,21H,17,19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.790	-51.4	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17175 ((3R)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbam...) Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3Cl)c2=O)cc1 |r| Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-27(19)33-30(38)32-23-13-14-24(26(31)17-23)25-7-5-15-34(29(25)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17196 ((3R)-3-{4-[2-(3-methoxy-4-{[(2-methylphenyl)carbam...) Show SMILES COc1cc(CC(=O)Nc2ccc(cc2)[C@H](C)CC(O)=O)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C27H29N3O5/c1-17-6-4-5-7-22(17)29-27(34)30-23-13-8-19(15-24(23)35-3)16-25(31)28-21-11-9-20(10-12-21)18(2)14-26(32)33/h4-13,15,18H,14,16H2,1-3H3,(H,28,31)(H,32,33)(H2,29,30,34)/t18-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.790	-51.4	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17174 ((3R)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbam...) Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(C)c3)c2=O)cc1 |r| Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-27(20)32-31(38)33-28-15-14-25(17-22(28)3)26-8-6-16-34(30(26)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17170 ((3R)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbam...) Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(Cl)c3)c2=O)cc1 |r| Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-26(19)32-30(38)33-27-14-13-23(17-25(27)31)24-7-5-15-34(29(24)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17167 ((3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...) Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1 |r| Show InChI InChI=1S/C30H29N3O4/c1-20-6-3-4-8-27(20)32-30(37)31-25-15-13-24(14-16-25)26-7-5-17-33(29(26)36)19-22-9-11-23(12-10-22)21(2)18-28(34)35/h3-17,21H,18-19H2,1-2H3,(H,34,35)(H2,31,32,37)/t21-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17168 ((3S)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carba...) Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@@H](C)CC(O)=O)c1=O |r| Show InChI InChI=1S/C31H31N3O5/c1-20-7-4-5-9-26(20)32-31(38)33-27-15-14-24(18-28(27)39-3)25-8-6-16-34(30(25)37)19-22-10-12-23(13-11-22)21(2)17-29(35)36/h4-16,18,21H,17,19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1	-50.9	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17154 (3-{4-[(3-{3-methoxy-4-[(phenylcarbamoyl)amino]phen...) Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C29H27N3O5/c1-37-26-18-22(14-15-25(26)31-29(36)30-23-6-3-2-4-7-23)24-8-5-17-32(28(24)35)19-21-11-9-20(10-12-21)13-16-27(33)34/h2-12,14-15,17-18H,13,16,19H2,1H3,(H,33,34)(H2,30,31,36)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.58	-49.7	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17177 ((3S)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbam...) Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(Cl)c3)c2=O)cc1 |r| Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-26(19)32-30(38)33-27-14-13-23(17-25(27)31)24-7-5-15-34(29(24)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17165 (3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C29H27N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-15-13-23(14-16-24)25-6-4-18-32(28(25)35)19-22-10-8-21(9-11-22)12-17-27(33)34/h2-11,13-16,18H,12,17,19H2,1H3,(H,33,34)(H2,30,31,36)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2	-49.2	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17172 ((3R)-3-(4-{[3-(3-ethoxy-4-{[(2-methylphenyl)carbam...) Show SMILES CCOc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@H](C)CC(O)=O)c1=O |r| Show InChI InChI=1S/C32H33N3O5/c1-4-40-29-19-25(15-16-28(29)34-32(39)33-27-10-6-5-8-21(27)2)26-9-7-17-35(31(26)38)20-23-11-13-24(14-12-23)22(3)18-30(36)37/h5-17,19,22H,4,18,20H2,1-3H3,(H,36,37)(H2,33,34,39)/t22-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17164 (3-(4-{[3-(4-{[(2,6-dimethylphenyl)carbamoyl]amino}...) Show SMILES COc1cc(ccc1NC(=O)Nc1c(C)cccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C31H31N3O5/c1-20-6-4-7-21(2)29(20)33-31(38)32-26-15-14-24(18-27(26)39-3)25-8-5-17-34(30(25)37)19-23-11-9-22(10-12-23)13-16-28(35)36/h4-12,14-15,17-18H,13,16,19H2,1-3H3,(H,35,36)(H2,32,33,38)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2	-49.2	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17166 ((3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...) Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3)c2=O)cc1 |r| Show InChI InChI=1S/C30H29N3O4/c1-20-6-3-4-8-27(20)32-30(37)31-25-15-13-24(14-16-25)26-7-5-17-33(29(26)36)19-22-9-11-23(12-10-22)21(2)18-28(34)35/h3-17,21H,18-19H2,1-2H3,(H,34,35)(H2,31,32,37)/t21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.51	-48.6	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17165 (3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C29H27N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-15-13-23(14-16-24)25-6-4-18-32(28(25)35)19-22-10-8-21(9-11-22)12-17-27(33)34/h2-11,13-16,18H,12,17,19H2,1H3,(H,33,34)(H2,30,31,36)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2.51	-48.6	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17176 ((3R)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbam...) Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3C)c2=O)cc1 |r| Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-28(20)33-31(38)32-25-14-15-26(22(3)17-25)27-8-6-16-34(30(27)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17181 ((3S)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbam...) Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(C)c3)c2=O)cc1 |r| Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-27(20)32-31(38)33-28-15-14-25(17-22(28)3)26-8-6-16-34(30(26)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.51	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17191 (3-(3-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2cccc(CCC(O)=O)c2)c1=O Show InChI InChI=1S/C29H27N3O4/c1-20-6-2-3-10-26(20)31-29(36)30-24-14-12-23(13-15-24)25-9-5-17-32(28(25)35)19-22-8-4-7-21(18-22)11-16-27(33)34/h2-10,12-15,17-18H,11,16,19H2,1H3,(H,33,34)(H2,30,31,36)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.98	-47.5	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17171 ((3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...) Show SMILES C[C@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(OC(F)(F)F)c3)c2=O)cc1 |r| Show InChI InChI=1S/C31H28F3N3O5/c1-19-6-3-4-8-25(19)35-30(41)36-26-14-13-23(17-27(26)42-31(32,33)34)24-7-5-15-37(29(24)40)18-21-9-11-22(12-10-21)20(2)16-28(38)39/h3-15,17,20H,16,18H2,1-2H3,(H,38,39)(H2,35,36,41)/t20-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.98	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17159 (3-(4-{[3-(4-{[(2-bromophenyl)carbamoyl]amino}-3-me...) Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1Br)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C29H26BrN3O5/c1-38-26-17-21(13-14-25(26)32-29(37)31-24-7-3-2-6-23(24)30)22-5-4-16-33(28(22)36)18-20-10-8-19(9-11-20)12-15-27(34)35/h2-11,13-14,16-17H,12,15,18H2,1H3,(H,34,35)(H2,31,32,37)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.01	-46.9	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17179 ((3S)-3-(4-{[3-(3-ethoxy-4-{[(2-methylphenyl)carbam...) Show SMILES CCOc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@@H](C)CC(O)=O)c1=O |r| Show InChI InChI=1S/C32H33N3O5/c1-4-40-29-19-25(15-16-28(29)34-32(39)33-27-10-6-5-8-21(27)2)26-9-7-17-35(31(26)38)20-23-11-13-24(14-12-23)22(3)18-30(36)37/h5-17,19,22H,4,18,20H2,1-3H3,(H,36,37)(H2,33,34,39)/t22-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.01	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17158 (3-(4-{[3-(3-methoxy-4-{[(2-methoxyphenyl)carbamoyl...) Show SMILES COc1ccccc1NC(=O)Nc1ccc(cc1OC)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C30H29N3O6/c1-38-26-8-4-3-7-24(26)31-30(37)32-25-15-14-22(18-27(25)39-2)23-6-5-17-33(29(23)36)19-21-11-9-20(10-12-21)13-16-28(34)35/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,34,35)(H2,31,32,37)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.31	-46.3	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17160 (3-(4-{[3-(4-{[(2-acetamidophenyl)carbamoyl]amino}-...) Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1NC(C)=O)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C31H30N4O6/c1-20(36)32-25-7-3-4-8-26(25)33-31(40)34-27-15-14-23(18-28(27)41-2)24-6-5-17-35(30(24)39)19-22-11-9-21(10-12-22)13-16-29(37)38/h3-12,14-15,17-18H,13,16,19H2,1-2H3,(H,32,36)(H,37,38)(H2,33,34,40)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.31	-46.3	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17173 ((3R)-3-(4-{[3-(3-ethyl-4-{[(2-methylphenyl)carbamo...) Show SMILES CCc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@H](C)CC(O)=O)c1=O |r| Show InChI InChI=1S/C32H33N3O4/c1-4-24-19-26(15-16-29(24)34-32(39)33-28-10-6-5-8-21(28)2)27-9-7-17-35(31(27)38)20-23-11-13-25(14-12-23)22(3)18-30(36)37/h5-17,19,22H,4,18,20H2,1-3H3,(H,36,37)(H2,33,34,39)/t22-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17163 (3-(4-{[3-(4-{[(2,5-dimethylphenyl)carbamoyl]amino}...) Show SMILES COc1cc(ccc1NC(=O)Nc1cc(C)ccc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C31H31N3O5/c1-20-6-7-21(2)27(17-20)33-31(38)32-26-14-13-24(18-28(26)39-3)25-5-4-16-34(30(25)37)19-23-10-8-22(9-11-23)12-15-29(35)36/h4-11,13-14,16-18H,12,15,19H2,1-3H3,(H,35,36)(H2,32,33,38)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7.94	-45.8	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17183 ((3S)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbam...) Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3C)c2=O)cc1 |r| Show InChI InChI=1S/C31H31N3O4/c1-20-7-4-5-9-28(20)33-31(38)32-25-14-15-26(22(3)17-25)27-8-6-16-34(30(27)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	19.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17178 ((3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino...) Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)c(OC(F)(F)F)c3)c2=O)cc1 |r| Show InChI InChI=1S/C31H28F3N3O5/c1-19-6-3-4-8-25(19)35-30(41)36-26-14-13-23(17-27(26)42-31(32,33)34)24-7-5-15-37(29(24)40)18-21-9-11-22(12-10-21)20(2)16-28(38)39/h3-15,17,20H,16,18H2,1-2H3,(H,38,39)(H2,35,36,41)/t20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	19.9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17182 ((3S)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbam...) Show SMILES C[C@@H](CC(O)=O)c1ccc(Cn2cccc(-c3ccc(NC(=O)Nc4ccccc4C)cc3Cl)c2=O)cc1 |r| Show InChI InChI=1S/C30H28ClN3O4/c1-19-6-3-4-8-27(19)33-30(38)32-23-13-14-24(26(31)17-23)25-7-5-15-34(29(25)37)18-21-9-11-22(12-10-21)20(2)16-28(35)36/h3-15,17,20H,16,18H2,1-2H3,(H,35,36)(H2,32,33,38)/t20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	25.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17161 (3-(4-{[3-(4-{[(2,3-dimethylphenyl)carbamoyl]amino}...) Show SMILES COc1cc(ccc1NC(=O)Nc1cccc(C)c1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C31H31N3O5/c1-20-6-4-8-26(21(20)2)32-31(38)33-27-15-14-24(18-28(27)39-3)25-7-5-17-34(30(25)37)19-23-11-9-22(10-12-23)13-16-29(35)36/h4-12,14-15,17-18H,13,16,19H2,1-3H3,(H,35,36)(H2,32,33,38)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	25.1	-42.9	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17162 (3-(4-{[3-(4-{[(2,4-dimethylphenyl)carbamoyl]amino}...) Show SMILES COc1cc(ccc1NC(=O)Nc1ccc(C)cc1C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C31H31N3O5/c1-20-6-13-26(21(2)17-20)32-31(38)33-27-14-12-24(18-28(27)39-3)25-5-4-16-34(30(25)37)19-23-9-7-22(8-10-23)11-15-29(35)36/h4-10,12-14,16-18H,11,15,19H2,1-3H3,(H,35,36)(H2,32,33,38)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	25.1	-42.9	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17188 (3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]...) Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1ccn(Cc2ccc(CCC(O)=O)cc2)n1 Show InChI InChI=1S/C28H28N4O4/c1-19-5-3-4-6-23(19)29-28(35)30-25-13-12-22(17-26(25)36-2)24-15-16-32(31-24)18-21-9-7-20(8-10-21)11-14-27(33)34/h3-10,12-13,15-17H,11,14,18H2,1-2H3,(H,33,34)(H2,29,30,35)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	25.1	-42.9	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17180 ((3S)-3-(4-{[3-(3-ethyl-4-{[(2-methylphenyl)carbamo...) Show SMILES CCc1cc(ccc1NC(=O)Nc1ccccc1C)-c1cccn(Cc2ccc(cc2)[C@@H](C)CC(O)=O)c1=O |r| Show InChI InChI=1S/C32H33N3O4/c1-4-24-19-26(15-16-29(24)34-32(39)33-28-10-6-5-8-21(28)2)27-9-7-17-35(31(27)38)20-23-11-13-25(14-12-23)22(3)18-30(36)37/h5-17,19,22H,4,18,20H2,1-3H3,(H,36,37)(H2,33,34,39)/t22-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	50.1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17195 ((3R)-3-{4-[2-(4-{[(2-methylphenyl)carbamoyl]amino}...) Show SMILES C[C@H](CC(O)=O)c1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C)cc2)cc1 |r| Show InChI InChI=1S/C26H27N3O4/c1-17-5-3-4-6-23(17)29-26(33)28-22-11-7-19(8-12-22)16-24(30)27-21-13-9-20(10-14-21)18(2)15-25(31)32/h3-14,18H,15-16H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)/t18-/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	63.1	-40.7	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17193 (2-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2ccc(CC(O)=O)cc2)c1=O Show InChI InChI=1S/C28H25N3O4/c1-19-5-2-3-7-25(19)30-28(35)29-23-14-12-22(13-15-23)24-6-4-16-31(27(24)34)18-21-10-8-20(9-11-21)17-26(32)33/h2-16H,17-18H2,1H3,(H,32,33)(H2,29,30,35)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	251	-37.3	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17184 (3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1ccn(Cc2ccc(CCC(O)=O)cc2)n1 Show InChI InChI=1S/C27H26N4O3/c1-19-4-2-3-5-24(19)29-27(34)28-23-13-11-22(12-14-23)25-16-17-31(30-25)18-21-8-6-20(7-9-21)10-15-26(32)33/h2-9,11-14,16-17H,10,15,18H2,1H3,(H,32,33)(H2,28,29,34)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	251	-37.3	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17157 (3-[4-({3-[3-methoxy-4-({[2-(propan-2-yl)phenyl]car...) Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C(C)C)-c1cccn(Cc2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C32H33N3O5/c1-21(2)25-7-4-5-9-27(25)33-32(39)34-28-16-15-24(19-29(28)40-3)26-8-6-18-35(31(26)38)20-23-12-10-22(11-13-23)14-17-30(36)37/h4-13,15-16,18-19,21H,14,17,20H2,1-3H3,(H,36,37)(H2,33,34,39)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	316	-36.7	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 5538-41 (2006) Article DOI: 10.1016/j.bmcl.2006.08.044 BindingDB Entry DOI: 10.7270/Q24Q7S8V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17194 (4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2ccc(cc2)C(O)=O)c1=O Show InChI InChI=1S/C27H23N3O4/c1-18-5-2-3-7-24(18)29-27(34)28-22-14-12-20(13-15-22)23-6-4-16-30(25(23)31)17-19-8-10-21(11-9-19)26(32)33/h2-16H,17H2,1H3,(H,32,33)(H2,28,29,34)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	316	-36.7	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17192 (3-(2-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(Cc2ccccc2CCC(O)=O)c1=O Show InChI InChI=1S/C29H27N3O4/c1-20-7-2-5-11-26(20)31-29(36)30-24-15-12-22(13-16-24)25-10-6-18-32(28(25)35)19-23-9-4-3-8-21(23)14-17-27(33)34/h2-13,15-16,18H,14,17,19H2,1H3,(H,33,34)(H2,30,31,36)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	398	-36.2	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17185 (3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phen...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1ncn(Cc2ccc(CCC(O)=O)cc2)n1 Show InChI InChI=1S/C26H25N5O3/c1-18-4-2-3-5-23(18)29-26(34)28-22-13-11-21(12-14-22)25-27-17-31(30-25)16-20-8-6-19(7-9-20)10-15-24(32)33/h2-9,11-14,17H,10,15-16H2,1H3,(H,32,33)(H2,28,29,34)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	501	-35.6	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17189 (3-(4-{[5-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]...) Show SMILES COc1cc(ccc1NC(=O)Nc1ccccc1C)-c1nnc(Cc2ccc(CCC(O)=O)cc2)o1 Show InChI InChI=1S/C27H26N4O5/c1-17-5-3-4-6-21(17)28-27(34)29-22-13-12-20(16-23(22)35-2)26-31-30-24(36-26)15-19-9-7-18(8-10-19)11-14-25(32)33/h3-10,12-13,16H,11,14-15H2,1-2H3,(H,32,33)(H2,28,29,34)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+3	>-33.9	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17187 (3-(4-{[4-(4-{[(2-methylphenyl)carbamoyl]amino}phen...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cnn(Cc2ccc(CCC(O)=O)cc2)c1 Show InChI InChI=1S/C27H26N4O3/c1-19-4-2-3-5-25(19)30-27(34)29-24-13-11-22(12-14-24)23-16-28-31(18-23)17-21-8-6-20(7-9-21)10-15-26(32)33/h2-9,11-14,16,18H,10,15,17H2,1H3,(H,32,33)(H2,29,30,34)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+3	>-33.9	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17190 (3-{4-[3-(4-{[(2-methylphenyl)carbamoyl]amino}pheny...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cccn(-c2ccc(CCC(O)=O)cc2)c1=O Show InChI InChI=1S/C28H25N3O4/c1-19-5-2-3-7-25(19)30-28(35)29-22-13-11-21(12-14-22)24-6-4-18-31(27(24)34)23-15-8-20(9-16-23)10-17-26(32)33/h2-9,11-16,18H,10,17H2,1H3,(H,32,33)(H2,29,30,35)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+3	>-33.9	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17186 (3-(4-{[4-(4-{[(2-methylphenyl)carbamoyl]amino}phen...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(cc1)-c1cn(Cc2ccc(CCC(O)=O)cc2)cn1 Show InChI InChI=1S/C27H26N4O3/c1-19-4-2-3-5-24(19)30-27(34)29-23-13-11-22(12-14-23)25-17-31(18-28-25)16-21-8-6-20(7-9-21)10-15-26(32)33/h2-9,11-14,17-18H,10,15-16H2,1H3,(H,32,33)(H2,29,30,34)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+5	>-22.6	n/a	n/a	n/a	n/a	n/a	7.5	22
GlaxoSmithKline					Assay Description J6 cells (1 million cells/well) were allowed to coat wheat germ agglutinin coated SPA beads (Amersham, 1 mg/well) in assay buffer. Tritiated 3H Stand...				Bioorg Med Chem Lett 16: 2256-9 (2006) Article DOI: 10.1016/j.bmcl.2006.01.025 BindingDB Entry DOI: 10.7270/Q2125QWV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM19077 ((5S)-5-[(1-carbamoylcyclohexyl)carbamoyl]-5-[(2S)-...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)\C=C\c2cccnc2)C(=O)N[C@@H](CCCC(O)=O)C(=O)NC2(CCCCC2)C(N)=O)cc1 |r| Show InChI InChI=1S/C43H54N8O8/c1-29-11-3-4-13-33(29)50-42(59)47-32-20-17-30(18-21-32)27-37(53)48-34(14-5-8-26-46-36(52)22-19-31-12-10-25-45-28-31)39(56)49-35(15-9-16-38(54)55)40(57)51-43(41(44)58)23-6-2-7-24-43/h3-4,10-13,17-22,25,28,34-35H,2,5-9,14-16,23-24,26-27H2,1H3,(H2,44,58)(H,46,52)(H,48,53)(H,49,56)(H,51,57)(H,54,55)(H2,47,50,59)/b22-19+/t34-,35-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.0372	n/a	n/a	n/a	n/a	7.5	37
University of California at Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...				J Med Chem 50: 5863-5867 (2007) Article DOI: 10.1021/jm070790o BindingDB Entry DOI: 10.7270/Q29W0CRS
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM19081 ((5S)-5-[(2S)-2-{1-[4-(1H-1,3-benzodiazol-2-ylamino...) Show SMILES NC(=O)C1(CCCCC1)NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](CCCCNC(=O)\C=C\c1cccnc1)NC(=O)Cc1ccc(Nc2nc3ccccc3[nH]2)cc1 |r| Show InChI InChI=1S/C42H51N9O7/c43-40(58)42(22-5-1-6-23-42)51-39(57)34(14-8-15-37(54)55)48-38(56)33(13-4-7-25-45-35(52)21-18-29-10-9-24-44-27-29)47-36(53)26-28-16-19-30(20-17-28)46-41-49-31-11-2-3-12-32(31)50-41/h2-3,9-12,16-21,24,27,33-34H,1,4-8,13-15,22-23,25-26H2,(H2,43,58)(H,45,52)(H,47,53)(H,48,56)(H,51,57)(H,54,55)(H2,46,49,50)/b21-18+/t33-,34-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.305	n/a	n/a	n/a	n/a	7.5	37
University of California at Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Molt-4 T-cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS...				J Med Chem 50: 5863-5867 (2007) Article DOI: 10.1021/jm070790o BindingDB Entry DOI: 10.7270/Q29W0CRS
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17909 (4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)car...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r| Show InChI InChI=1S/C28H27ClFN3O5/c1-17-4-2-3-5-24(17)31-28(37)32-25-11-6-18(12-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.510	n/a	n/a	n/a	n/a	7.5	22
Daiichi Pharmaceutical					Assay Description The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...				Bioorg Med Chem 15: 1679-93 (2007) Article DOI: 10.1016/j.bmc.2006.12.006 BindingDB Entry DOI: 10.7270/Q23N21NS
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM16885 ((3S)-3-{[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-...) Show SMILES CCCC[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(N)=O |r| Show InChI InChI=1S/C36H49N7O8/c1-5-6-11-26(39-29(44)19-23-14-16-24(17-15-23)38-36(51)41-25-12-8-7-10-22(25)4)33(48)40-27(20-30(45)46)34(49)42-31(21(2)3)35(50)43-18-9-13-28(43)32(37)47/h7-8,10,12,14-17,21,26-28,31H,5-6,9,11,13,18-20H2,1-4H3,(H2,37,47)(H,39,44)(H,40,48)(H,42,49)(H,45,46)(H2,38,41,51)/t26-,27-,28-,31-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
University of California Davis					Assay Description Binding affinities (IC50) of the ligands were studied in a Jurkat cell adhesion assay by inhibiting the alpha-4/beta-1 mediated cell adhesion to CS-1...				Biopolymers 84: 595-604 (2006) Article DOI: 10.1002/bip.20588 BindingDB Entry DOI: 10.7270/Q2PR7T74
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17910 (4-{[(2S,4S)-1-[2-(3-bromo-4-{[(2-methylphenyl)carb...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Br |r| Show InChI InChI=1S/C28H27BrFN3O5/c1-17-4-2-3-5-24(17)31-28(37)32-25-11-6-18(12-23(25)29)13-26(34)33-15-20(30)14-21(33)16-38-22-9-7-19(8-10-22)27(35)36/h2-12,20-21H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t20-,21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.780	n/a	n/a	n/a	n/a	7.5	22
Daiichi Pharmaceutical					Assay Description The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...				Bioorg Med Chem 15: 1679-93 (2007) Article DOI: 10.1016/j.bmc.2006.12.006 BindingDB Entry DOI: 10.7270/Q23N21NS
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17900 (4-{[(2S,4S)-1-[2-(4-{[(2-chlorophenyl)carbamoyl]am...) Show SMILES COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1Cl |r| Show InChI InChI=1S/C28H27ClFN3O6/c1-38-25-12-17(6-11-24(25)32-28(37)31-23-5-3-2-4-22(23)29)13-26(34)33-15-19(30)14-20(33)16-39-21-9-7-18(8-10-21)27(35)36/h2-12,19-20H,13-16H2,1H3,(H,35,36)(H2,31,32,37)/t19-,20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.870	n/a	n/a	n/a	n/a	7.5	22
Daiichi Pharmaceutical					Assay Description The 4B4 cells expressing VLA-4 were distributed into each well of a 96-well culture plate for 2 days. Compound and Eu-labeled Human VCAM-1/Fc Chimera...				Bioorg Med Chem 15: 1679-93 (2007) Article DOI: 10.1016/j.bmc.2006.12.006 BindingDB Entry DOI: 10.7270/Q23N21NS
					More data for this Ligand-Target Pair

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