Compile Data Set for Download or QSAR

Found 29 hits Enz. Inhib. hit(s) with all data for entry = 2125   

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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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))	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