Compile Data Set for Download or QSAR

Found 101 hits with Last Name = 'iigou' and Initial = 'y'   

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))	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 (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 Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia 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	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4 (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	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423675 (CHEMBL567396) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)c2c[nH]c3ccccc23)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(44.36,-21.5,;45.7,-20.74,;47.03,-21.53,;45.72,-19.2,;44.4,-18.41,;44.42,-16.88,;45.76,-16.13,;47.09,-16.9,;47.07,-18.44,;45.78,-14.59,;44.45,-13.81,;44.46,-12.27,;45.71,-11.37,;45.24,-9.9,;46,-8.56,;43.7,-9.9,;43.22,-11.37,;41.89,-12.14,;41.9,-13.68,;40.56,-11.37,;39.22,-12.15,;37.89,-11.39,;36.55,-12.15,;36.56,-13.7,;35.23,-14.47,;33.89,-13.71,;33.89,-12.17,;32.56,-14.48,;32.68,-16.02,;31.26,-16.62,;30.26,-15.45,;28.72,-15.42,;27.98,-14.08,;28.78,-12.75,;30.32,-12.79,;31.06,-14.13,;37.89,-14.47,;37.89,-16.01,;39.23,-13.7,)| Show InChI InChI=1S/C29H31ClFN3O5/c30-24-11-17(5-10-26(24)33-28(36)23-14-32-25-4-2-1-3-22(23)25)12-27(35)34-15-19(31)13-20(34)16-39-21-8-6-18(7-9-21)29(37)38/h1-5,10-11,14,18-21,32H,6-9,12-13,15-16H2,(H,33,36)(H,37,38)/t18-,19-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.530	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					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
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17899 (4-{[(2S,4S)-4-fluoro-1-[2-(3-methoxy-4-{[(2-methyl...) Show SMILES COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C29H30FN3O6/c1-18-5-3-4-6-24(18)31-29(37)32-25-12-7-19(13-26(25)38-2)14-27(34)33-16-21(30)15-22(33)17-39-23-10-8-20(9-11-23)28(35)36/h3-13,21-22H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37)/t21-,22-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.20	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))	BDBM17912 (4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-chlorophenyl)car...) Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(Cl)c2)cc1 |r| Show InChI InChI=1S/C27H24Cl2FN3O5/c28-21-3-1-2-4-23(21)31-27(37)32-24-10-5-16(11-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30	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))	BDBM17913 (4-{[(2S,4S)-1-[2-(3-bromo-4-{[(2-chlorophenyl)carb...) Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Cl)c(Br)c2)cc1 |r| Show InChI InChI=1S/C27H24BrClFN3O5/c28-21-11-16(5-10-23(21)31-27(37)32-24-4-2-1-3-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30	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))	BDBM17916 (4-{[(2S,4S)-1-[2-(3-bromo-4-{[(2-bromophenyl)carba...) Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Br)c(Br)c2)cc1 |r| Show InChI InChI=1S/C27H24Br2FN3O5/c28-21-3-1-2-4-23(21)31-27(37)32-24-10-5-16(11-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.40	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 (Homo sapiens (Human))	BDBM50273492 (4-[1-[3-Chloro-4-[N'-(5-fluoro-2-methylphenyl)urei...) Show SMILES Cc1ccc(F)cc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r| Show InChI InChI=1S/C28H26ClF2N3O5/c1-16-2-6-19(30)13-25(16)33-28(38)32-24-9-3-17(10-23(24)29)11-26(35)34-14-20(31)12-21(34)15-39-22-7-4-18(5-8-22)27(36)37/h2-10,13,20-21H,11-12,14-15H2,1H3,(H,36,37)(H2,32,33,38)/t20-,21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17901 (4-{[(2S,4S)-1-[2-(4-{[(2-bromophenyl)carbamoyl]ami...) Show SMILES COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1Br |r| Show InChI InChI=1S/C28H27BrFN3O6/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	1.60	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))	BDBM17915 (4-{[(2S,4S)-1-[2-(4-{[(2-bromophenyl)carbamoyl]ami...) Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3Br)c(Cl)c2)cc1 |r| Show InChI InChI=1S/C27H24BrClFN3O5/c28-21-3-1-2-4-23(21)31-27(37)32-24-10-5-16(11-22(24)29)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)26(35)36/h1-11,18-19H,12-15H2,(H,35,36)(H2,31,32,37)/t18-,19-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70	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 (Homo sapiens (Human))	BDBM50273911 (4-[1-[3-Chloro-6-fluoro-4-[N'-(2-methylphenyl)urei...) Show SMILES Cc1ccccc1NC(=O)Nc1cc(F)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r| Show InChI InChI=1S/C28H26ClF2N3O5/c1-16-4-2-3-5-24(16)32-28(38)33-25-13-23(31)18(10-22(25)29)11-26(35)34-14-19(30)12-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-10,13,19-20H,11-12,14-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50273912 (4-[1-[5-chloro-4-[N'-(2-methylphenyl)ureido]-2-met...) Show SMILES Cc1cc(NC(=O)Nc2ccccc2C)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C29H29ClFN3O5/c1-17-5-3-4-6-25(17)32-29(38)33-26-11-18(2)20(12-24(26)30)13-27(35)34-15-21(31)14-22(34)16-39-23-9-7-19(8-10-23)28(36)37/h3-12,21-22H,13-16H2,1-2H3,(H,36,37)(H2,32,33,38)/t21-,22-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423681 (CHEMBL583324) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)N2CCc3ccccc23)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(2.41,-22.26,;3.75,-21.51,;5.07,-22.29,;3.77,-19.96,;2.45,-19.17,;2.47,-17.64,;3.81,-16.89,;5.14,-17.66,;5.11,-19.21,;3.82,-15.35,;2.5,-14.57,;2.51,-13.03,;3.76,-12.13,;3.29,-10.67,;4.04,-9.33,;1.75,-10.66,;1.27,-12.13,;-.06,-12.9,;-.06,-14.44,;-1.4,-12.14,;-2.73,-12.91,;-4.06,-12.15,;-5.4,-12.92,;-5.39,-14.46,;-6.73,-15.24,;-8.06,-14.47,;-8.07,-12.93,;-9.39,-15.24,;-9.27,-16.78,;-10.69,-17.38,;-11.7,-16.21,;-13.23,-16.18,;-13.98,-14.84,;-13.18,-13.52,;-11.65,-13.55,;-10.9,-14.9,;-4.06,-15.23,;-4.06,-16.77,;-2.72,-14.46,)| Show InChI InChI=1S/C29H33ClFN3O5/c30-24-13-18(5-10-25(24)32-29(38)33-12-11-19-3-1-2-4-26(19)33)14-27(35)34-16-21(31)15-22(34)17-39-23-8-6-20(7-9-23)28(36)37/h1-5,10,13,20-23H,6-9,11-12,14-17H2,(H,32,38)(H,36,37)/t20-,21-,22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50273910 (4-[1-[2,5-Dichloro-4-[N'-(2-methylphenyl)ureido]ph...) Show SMILES Cc1ccccc1NC(=O)Nc1cc(Cl)c(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r| Show InChI InChI=1S/C28H26Cl2FN3O5/c1-16-4-2-3-5-24(16)32-28(38)33-25-13-22(29)18(10-23(25)30)11-26(35)34-14-19(31)12-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-10,13,19-20H,11-12,14-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17905 (4-{[(2S,4S)-4-fluoro-1-[2-(3-methyl-4-{[(2-methylp...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1C |r| Show InChI InChI=1S/C29H30FN3O5/c1-18-5-3-4-6-25(18)31-29(37)32-26-12-7-20(13-19(26)2)14-27(34)33-16-22(30)15-23(33)17-38-24-10-8-21(9-11-24)28(35)36/h3-13,22-23H,14-17H2,1-2H3,(H,35,36)(H2,31,32,37)/t22-,23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.30	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 (Homo sapiens (Human))	BDBM50423680 (CHEMBL568265) Show SMILES Cn1cc(C(=O)Nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12 |r,wU:25.29,16.16,19.20,wD:22.22,(9.81,-33.37,;10.16,-31.88,;11.57,-31.28,;11.45,-29.74,;12.78,-28.97,;12.78,-27.43,;14.12,-29.73,;15.45,-28.96,;15.44,-27.41,;16.78,-26.65,;18.12,-27.41,;19.45,-26.63,;20.78,-27.4,;20.79,-28.94,;22.11,-26.63,;22.59,-25.16,;24.13,-25.16,;24.89,-23.82,;24.6,-26.63,;23.36,-27.53,;23.34,-29.07,;24.67,-29.85,;24.65,-31.39,;23.31,-32.14,;23.29,-33.67,;24.61,-34.46,;25.96,-33.7,;25.98,-32.16,;24.6,-36,;23.25,-36.76,;25.92,-36.79,;18.12,-28.96,;16.78,-29.73,;16.78,-31.27,;9.95,-29.39,;9.21,-28.05,;7.67,-28.01,;6.87,-29.34,;7.62,-30.68,;9.15,-30.71,)| Show InChI InChI=1S/C30H33ClFN3O5/c1-34-16-24(23-4-2-3-5-27(23)34)29(37)33-26-11-6-18(12-25(26)31)13-28(36)35-15-20(32)14-21(35)17-40-22-9-7-19(8-10-22)30(38)39/h2-6,11-12,16,19-22H,7-10,13-15,17H2,1H3,(H,33,37)(H,38,39)/t19-,20-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423679 (CHEMBL566091) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(NC(=O)N2CCc3ccccc23)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(23.36,-22.05,;24.7,-21.3,;26.03,-22.08,;24.72,-19.75,;23.4,-18.96,;23.42,-17.43,;24.76,-16.68,;26.09,-17.45,;26.07,-19,;24.78,-15.14,;23.45,-14.36,;23.46,-12.82,;24.71,-11.92,;24.24,-10.46,;25,-9.12,;22.7,-10.45,;22.22,-11.92,;20.89,-12.69,;20.9,-14.23,;19.56,-11.93,;18.22,-12.7,;18.23,-14.25,;16.89,-15.02,;16.89,-16.56,;15.56,-14.25,;14.23,-15.03,;12.89,-14.26,;12.89,-12.72,;11.56,-15.03,;11.68,-16.57,;10.26,-17.17,;9.26,-16,;7.72,-15.97,;6.98,-14.63,;7.78,-13.31,;9.32,-13.34,;10.06,-14.69,;15.55,-12.71,;16.89,-11.94,;16.89,-10.4,)| Show InChI InChI=1S/C29H32ClF2N3O5/c30-23-11-19(24(32)14-25(23)33-29(39)34-10-9-17-3-1-2-4-26(17)34)12-27(36)35-15-20(31)13-21(35)16-40-22-7-5-18(6-8-22)28(37)38/h1-4,11,14,18,20-22H,5-10,12-13,15-16H2,(H,33,39)(H,37,38)/t18-,20-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423678 (CHEMBL583429) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)c2nsc3ccccc23)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(49.7,-54.24,;51.05,-53.49,;52.37,-54.28,;51.07,-51.94,;49.74,-51.15,;49.76,-49.62,;51.1,-48.87,;52.43,-49.64,;52.41,-51.19,;51.12,-47.33,;49.79,-46.55,;49.81,-45.02,;51.06,-44.11,;50.59,-42.65,;51.34,-41.31,;49.05,-42.64,;48.57,-44.11,;47.24,-44.88,;47.24,-46.42,;45.9,-44.12,;44.57,-44.89,;43.23,-44.13,;41.9,-44.9,;41.9,-46.45,;40.57,-47.22,;39.23,-46.45,;39.23,-44.91,;37.9,-47.22,;38.03,-48.76,;36.61,-49.36,;35.6,-48.19,;34.07,-48.17,;33.32,-46.82,;34.12,-45.5,;35.66,-45.53,;36.4,-46.88,;43.24,-47.22,;43.24,-48.76,;44.57,-46.44,)| Show InChI InChI=1S/C28H29ClFN3O5S/c29-22-11-16(5-10-23(22)31-27(35)26-21-3-1-2-4-24(21)39-32-26)12-25(34)33-14-18(30)13-19(33)15-38-20-8-6-17(7-9-20)28(36)37/h1-5,10-11,17-20H,6-9,12-15H2,(H,31,35)(H,36,37)/t17-,18-,19-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50255892 (CHEMBL481501 | trans-4-(((2S,4S)-4-fluoro-1-(2-(2-...) Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2o1 |r,wU:19.20,22.24,25.26,wD:28.33,(1.06,-17.1,;1.88,-15.8,;1.17,-14.43,;1.99,-13.13,;3.52,-13.18,;4.25,-14.54,;3.43,-15.86,;4.15,-17.22,;5.69,-17.27,;6.54,-18.55,;8.02,-18.13,;9.32,-18.94,;10.68,-18.22,;10.73,-16.68,;12.09,-15.96,;13.4,-16.77,;13.35,-18.31,;14.76,-16.04,;14.97,-14.52,;16.48,-14.25,;17.15,-12.86,;17.21,-15.61,;16.14,-16.72,;16.41,-18.23,;17.86,-18.76,;19.03,-17.77,;18.77,-16.25,;19.94,-15.26,;21.39,-15.78,;21.66,-17.3,;20.48,-18.29,;22.57,-14.79,;24.02,-15.31,;22.3,-13.27,;9.43,-15.87,;8.08,-16.59,;6.63,-16.06,)| Show InChI InChI=1S/C28H32FN3O5/c1-17-4-2-3-5-23(17)30-28-31-24-11-6-18(12-25(24)37-28)13-26(33)32-15-20(29)14-21(32)16-36-22-9-7-19(8-10-22)27(34)35/h2-6,11-12,19-22H,7-10,13-16H2,1H3,(H,30,31)(H,34,35)/t19-,20-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50273387 (4-[1-[3-Chloro-4-[N'-(4-fluoro-2-methylphenyl)-ure...) Show SMILES Cc1cc(F)ccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r| Show InChI InChI=1S/C28H26ClF2N3O5/c1-16-10-19(30)5-9-24(16)32-28(38)33-25-8-2-17(11-23(25)29)12-26(35)34-14-20(31)13-21(34)15-39-22-6-3-18(4-7-22)27(36)37/h2-11,20-21H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t20-,21-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423661 (CHEMBL584081) Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:23.25,29.34,20.21,wD:26.27,(-8.1,-43.58,;-7.34,-42.24,;-8.12,-40.92,;-7.35,-39.57,;-5.81,-39.57,;-5.05,-38.23,;-5.04,-40.9,;-5.81,-42.23,;-5.03,-43.56,;-3.49,-43.56,;-2.58,-44.8,;-1.11,-44.32,;.23,-45.09,;1.56,-44.32,;1.56,-42.77,;2.89,-41.99,;4.22,-42.76,;4.23,-44.3,;5.55,-41.98,;6.03,-40.52,;7.57,-40.52,;8.33,-39.18,;8.05,-41.99,;6.8,-42.89,;6.78,-44.43,;8.11,-45.21,;8.09,-46.75,;6.75,-47.5,;6.73,-49.03,;8.06,-49.82,;9.4,-49.06,;9.42,-47.52,;8.04,-51.36,;6.69,-52.12,;9.36,-52.15,;.22,-42.01,;.22,-40.47,;-1.12,-42.77,;-2.59,-42.3,)| Show InChI InChI=1S/C28H30F3N3O5/c1-15-2-6-18(29)12-23(15)33-28-32-22-9-5-17(25(31)26(22)39-28)10-24(35)34-13-19(30)11-20(34)14-38-21-7-3-16(4-8-21)27(36)37/h2,5-6,9,12,16,19-21H,3-4,7-8,10-11,13-14H2,1H3,(H,32,33)(H,36,37)/t16-,19-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423677 (CHEMBL585371) Show SMILES CO[C@H]1C[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N(C1)C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1F |r,wU:4.4,2.1,10.13,wD:7.6,(33.04,-10.24,;31.55,-9.85,;30.46,-10.95,;30.94,-12.42,;29.69,-13.32,;29.67,-14.86,;31,-15.64,;30.98,-17.18,;29.64,-17.93,;29.62,-19.46,;30.95,-20.25,;32.29,-19.49,;32.31,-17.95,;30.93,-21.79,;29.58,-22.55,;32.25,-22.58,;28.44,-12.42,;28.92,-10.95,;27.11,-13.19,;27.12,-14.73,;25.78,-12.42,;24.45,-13.2,;24.46,-14.73,;23.13,-15.51,;23.15,-17.05,;21.79,-14.74,;20.46,-15.52,;19.12,-14.76,;19.11,-13.22,;17.79,-15.53,;17.96,-17.07,;16.55,-17.7,;16.24,-19.21,;15.52,-16.56,;13.99,-16.57,;13.22,-15.25,;13.98,-13.91,;15.51,-13.9,;16.29,-15.22,;21.78,-13.2,;23.11,-12.43,;23.11,-10.89,)| Show InChI InChI=1S/C31H35ClFN3O6/c1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-26(33)19(11-25(27)32)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40/h3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40)/t18-,20-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50273879 (4-[1-[3-Chloro-4-[N'-(2-chlorophenyl)ureido]-6-flu...) Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)Nc3ccccc3Cl)cc2F)cc1 |r| Show InChI InChI=1S/C27H23Cl2F2N3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-22(31)16(9-21(24)29)10-25(35)34-13-17(30)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423676 (CHEMBL571944) Show SMILES Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:22.24,28.33,19.20,wD:25.26,(-8.35,-13.8,;-7.59,-12.46,;-8.37,-11.14,;-7.61,-9.79,;-6.07,-9.79,;-5.29,-11.12,;-6.06,-12.45,;-5.29,-13.78,;-3.75,-13.77,;-2.83,-15.02,;-1.37,-14.54,;-.03,-15.31,;1.31,-14.54,;1.3,-12.99,;2.63,-12.21,;3.97,-12.98,;3.97,-14.52,;5.3,-12.2,;5.78,-10.74,;7.32,-10.74,;8.07,-9.4,;7.79,-12.21,;6.54,-13.11,;6.52,-14.64,;7.85,-15.42,;7.83,-16.96,;6.49,-17.71,;6.47,-19.24,;7.8,-20.03,;9.14,-19.28,;9.16,-17.74,;7.78,-21.58,;6.43,-22.33,;9.1,-22.37,;-.03,-12.22,;-.04,-10.68,;-1.37,-12.99,;-2.85,-12.52,)| Show InChI InChI=1S/C28H31F2N3O5/c1-16-4-2-3-5-22(16)31-28-32-23-11-8-18(25(30)26(23)38-28)12-24(34)33-14-19(29)13-20(33)15-37-21-9-6-17(7-10-21)27(35)36/h2-5,8,11,17,19-21H,6-7,9-10,12-15H2,1H3,(H,31,32)(H,35,36)/t17-,19-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50273959 (4-[1-[4-[N'-(2-chlorophenyl)ureido]-2,5-dichloroph...) Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)Nc3ccccc3Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C27H23Cl3FN3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-21(29)16(9-22(24)30)10-25(35)34-13-17(31)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50273960 (4-[1-[5-Chloro-4-[N'-(2-chlorophenyl)ureido]-3-met...) Show SMILES Cc1cc(NC(=O)Nc2ccccc2Cl)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C28H26Cl2FN3O5/c1-16-10-25(33-28(38)32-24-5-3-2-4-22(24)29)23(30)11-18(16)12-26(35)34-14-19(31)13-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.5	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423675 (CHEMBL567396) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(NC(=O)c2c[nH]c3ccccc23)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(44.36,-21.5,;45.7,-20.74,;47.03,-21.53,;45.72,-19.2,;44.4,-18.41,;44.42,-16.88,;45.76,-16.13,;47.09,-16.9,;47.07,-18.44,;45.78,-14.59,;44.45,-13.81,;44.46,-12.27,;45.71,-11.37,;45.24,-9.9,;46,-8.56,;43.7,-9.9,;43.22,-11.37,;41.89,-12.14,;41.9,-13.68,;40.56,-11.37,;39.22,-12.15,;37.89,-11.39,;36.55,-12.15,;36.56,-13.7,;35.23,-14.47,;33.89,-13.71,;33.89,-12.17,;32.56,-14.48,;32.68,-16.02,;31.26,-16.62,;30.26,-15.45,;28.72,-15.42,;27.98,-14.08,;28.78,-12.75,;30.32,-12.79,;31.06,-14.13,;37.89,-14.47,;37.89,-16.01,;39.23,-13.7,)| Show InChI InChI=1S/C29H31ClFN3O5/c30-24-11-17(5-10-26(24)33-28(36)23-14-32-25-4-2-1-3-22(23)25)12-27(35)34-15-19(31)13-20(34)16-39-21-8-6-18(7-9-21)29(37)38/h1-5,10-11,14,18-21,32H,6-9,12-13,15-16H2,(H,33,36)(H,37,38)/t18-,19-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells in presence of 3% ...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50273961 (4-[1-[4-[N'-(2-Bromophenyl)ureido]-3-chloro-6-fluo...) Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)Nc3ccccc3Br)cc2F)cc1 |r| Show InChI InChI=1S/C27H23BrClF2N3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-22(31)16(9-21(24)29)10-25(35)34-13-17(30)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM17917 (2-(1-{[(3S)-4-[2-(4-{[(2-methylphenyl)carbamoyl]am...) Show SMILES Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCOC[C@H]2C(=O)N2CCC(CC(O)=O)CC2)cc1 |r| Show InChI InChI=1S/C28H34N4O6/c1-19-4-2-3-5-23(19)30-28(37)29-22-8-6-20(7-9-22)16-25(33)32-14-15-38-18-24(32)27(36)31-12-10-21(11-13-31)17-26(34)35/h2-9,21,24H,10-18H2,1H3,(H,34,35)(H2,29,30,37)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423674 (CHEMBL572174) Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2o1 |r,wU:23.25,29.34,20.21,wD:26.27,(14.39,-12.57,;15.15,-11.23,;14.37,-9.9,;15.13,-8.56,;16.67,-8.55,;17.44,-7.22,;17.45,-9.88,;16.68,-11.22,;17.45,-12.55,;18.99,-12.54,;19.91,-13.79,;21.38,-13.3,;22.71,-14.08,;24.05,-13.3,;24.04,-11.75,;25.37,-10.98,;26.71,-11.74,;26.72,-13.28,;28.04,-10.97,;28.52,-9.5,;30.06,-9.51,;30.82,-8.17,;30.53,-10.97,;29.28,-11.87,;29.27,-13.41,;30.59,-14.19,;30.58,-15.73,;29.24,-16.48,;29.22,-18.01,;30.54,-18.8,;31.89,-18.05,;31.91,-16.5,;30.52,-20.35,;29.18,-21.1,;31.85,-21.14,;22.71,-10.99,;21.37,-11.76,;19.9,-11.28,)| Show InChI InChI=1S/C28H31F2N3O5/c1-16-2-6-19(29)13-24(16)32-28-31-23-9-3-17(10-25(23)38-28)11-26(34)33-14-20(30)12-21(33)15-37-22-7-4-18(5-8-22)27(35)36/h2-3,6,9-10,13,18,20-22H,4-5,7-8,11-12,14-15H2,1H3,(H,31,32)(H,35,36)/t18-,20-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50273314 (4-[1-[4-[N'-(2-bromophenyl)ureido]-5-chloro-2-meth...) Show SMILES Cc1cc(NC(=O)Nc2ccccc2Br)c(Cl)cc1CC(=O)N1C[C@@H](F)C[C@H]1COc1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C28H26BrClFN3O5/c1-16-10-25(33-28(38)32-24-5-3-2-4-22(24)29)23(30)11-18(16)12-26(35)34-14-19(31)13-20(34)15-39-21-8-6-17(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/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	4.80	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423665 (CHEMBL585555) Show SMILES Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12 |r,wU:26.30,17.17,20.21,wD:23.23,(31.08,-32.22,;31.43,-30.72,;32.85,-30.12,;32.72,-28.58,;34.05,-27.81,;34.05,-26.27,;35.39,-28.57,;36.72,-27.8,;36.72,-26.25,;38.05,-25.49,;38.05,-23.95,;39.39,-26.25,;40.72,-25.48,;42.06,-26.24,;42.06,-27.78,;43.39,-25.47,;43.87,-24,;45.41,-24,;46.16,-22.66,;45.88,-25.47,;44.63,-26.37,;44.61,-27.91,;45.94,-28.69,;45.92,-30.23,;44.58,-30.98,;44.56,-32.51,;45.89,-33.3,;47.23,-32.55,;47.25,-31,;45.87,-34.85,;44.52,-35.6,;47.19,-35.63,;39.39,-27.8,;38.06,-28.57,;38.06,-30.11,;31.22,-28.24,;30.48,-26.89,;28.94,-26.86,;28.14,-28.18,;28.89,-29.52,;30.42,-29.55,)| Show InChI InChI=1S/C30H32ClF2N3O5/c1-35-15-23(22-4-2-3-5-27(22)35)29(38)34-26-13-25(33)18(10-24(26)31)11-28(37)36-14-19(32)12-20(36)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21H,6-9,11-12,14,16H2,1H3,(H,34,38)(H,39,40)/t17-,19-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423673 (CHEMBL574663) Show SMILES CO[C@H]1C[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N(C1)C(=O)Cc1cc(Cl)c(NC(=O)c2cn(C)c3ccccc23)cc1Cl |r,wU:4.4,2.1,10.13,wD:7.6,(10.58,-25.22,;9.09,-24.83,;8.01,-25.93,;8.48,-27.4,;7.23,-28.3,;7.22,-29.84,;8.54,-30.62,;8.53,-32.16,;7.19,-32.91,;7.17,-34.44,;8.49,-35.23,;9.84,-34.47,;9.86,-32.93,;8.47,-36.77,;7.13,-37.53,;9.8,-37.56,;5.99,-27.4,;6.47,-25.93,;4.66,-28.17,;4.67,-29.71,;3.32,-27.4,;1.99,-28.18,;2,-29.71,;.68,-30.49,;.69,-32.03,;-.67,-29.72,;-2,-30.5,;-3.33,-29.74,;-3.34,-28.2,;-4.66,-30.51,;-4.49,-32.05,;-5.9,-32.68,;-6.22,-34.19,;-6.93,-31.54,;-8.46,-31.55,;-9.24,-30.23,;-8.48,-28.89,;-6.94,-28.88,;-6.17,-30.2,;-.67,-28.18,;.66,-27.41,;.66,-25.87,)| Show InChI InChI=1S/C31H35Cl2N3O6/c1-35-16-24(23-5-3-4-6-28(23)35)30(38)34-27-14-25(32)19(11-26(27)33)12-29(37)36-15-22(41-2)13-20(36)17-42-21-9-7-18(8-10-21)31(39)40/h3-6,11,14,16,18,20-22H,7-10,12-13,15,17H2,1-2H3,(H,34,38)(H,39,40)/t18-,20-,21-,22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423666 (CHEMBL585372) Show SMILES Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12 |r,wU:26.30,20.21,17.17,wD:23.23,(17.05,-35.13,;17.36,-33.62,;18.77,-32.99,;18.6,-31.45,;19.93,-30.68,;19.92,-29.14,;21.27,-31.44,;22.6,-30.67,;22.59,-29.12,;23.92,-28.35,;23.92,-26.81,;25.26,-29.12,;26.59,-28.35,;27.92,-29.11,;27.93,-30.65,;29.25,-28.34,;29.73,-26.87,;31.27,-26.87,;32.03,-25.53,;31.74,-28.34,;30.5,-29.24,;30.48,-30.78,;31.81,-31.56,;31.79,-33.1,;30.45,-33.85,;30.43,-35.38,;31.75,-36.17,;33.1,-35.42,;33.12,-33.87,;31.74,-37.72,;30.39,-38.47,;33.06,-38.5,;25.27,-30.65,;23.94,-31.43,;23.95,-32.97,;17.09,-31.15,;16.32,-29.82,;14.79,-29.83,;14.03,-31.17,;14.8,-32.49,;16.33,-32.48,)| Show InChI InChI=1S/C30H32Cl2FN3O5/c1-35-15-23(22-4-2-3-5-27(22)35)29(38)34-26-13-24(31)18(10-25(26)32)11-28(37)36-14-19(33)12-20(36)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21H,6-9,11-12,14,16H2,1H3,(H,34,38)(H,39,40)/t17-,19-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423672 (CHEMBL570588) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3ccccc3o2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(26.96,-51.42,;28.31,-50.67,;29.63,-51.46,;28.32,-49.13,;27,-48.34,;27.02,-46.8,;28.36,-46.06,;29.69,-46.83,;29.67,-48.37,;28.38,-44.52,;27.05,-43.73,;27.07,-42.2,;28.31,-41.3,;27.84,-39.83,;28.6,-38.49,;26.3,-39.83,;25.82,-41.29,;24.49,-42.07,;24.5,-43.61,;23.16,-41.3,;21.83,-42.08,;20.49,-41.31,;19.15,-42.08,;19.16,-43.63,;17.83,-44.4,;16.49,-43.64,;15.08,-44.25,;14.06,-43.09,;12.53,-43.07,;11.78,-41.74,;12.57,-40.41,;14.1,-40.43,;14.85,-41.77,;16.35,-42.11,;20.49,-44.4,;20.49,-45.94,;21.83,-43.63,)| Show InChI InChI=1S/C27H29ClFN3O5/c28-21-11-16(5-10-22(21)30-27-31-23-3-1-2-4-24(23)37-27)12-25(33)32-14-18(29)13-19(32)15-36-20-8-6-17(7-9-20)26(34)35/h1-5,10-11,17-20H,6-9,12-15H2,(H,30,31)(H,34,35)/t17-,18-,19-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423671 (CHEMBL585181) Show SMILES Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](O)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12 |r,wU:26.30,20.21,17.17,wD:23.23,(16.59,-3.7,;16.91,-2.19,;18.31,-1.56,;18.14,-.02,;19.47,.75,;19.46,2.29,;20.81,-.01,;22.14,.76,;22.13,2.31,;23.46,3.08,;23.46,4.62,;24.8,2.31,;26.13,3.08,;27.47,2.32,;27.47,.78,;28.8,3.09,;29.28,4.56,;30.82,4.56,;31.9,5.65,;31.29,3.09,;30.04,2.19,;30.02,.65,;31.35,-.13,;31.34,-1.67,;29.99,-2.42,;29.97,-3.95,;31.3,-4.74,;32.64,-3.99,;32.66,-2.44,;31.28,-6.29,;29.94,-7.04,;32.6,-7.07,;24.81,.78,;23.49,0,;23.5,-1.54,;16.64,.28,;15.86,1.61,;14.33,1.6,;13.57,.26,;14.34,-1.06,;15.87,-1.05,)| Show InChI InChI=1S/C30H33ClFN3O6/c1-34-15-23(22-4-2-3-5-27(22)34)29(38)33-26-13-25(32)18(10-24(26)31)11-28(37)35-14-20(36)12-19(35)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21,36H,6-9,11-12,14,16H2,1H3,(H,33,38)(H,39,40)/t17-,19-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.40	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4 (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	7.20	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells in presence of human serum albumin				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423667 (CHEMBL567611) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1ccc(Nc2nc3cc(F)ccc3o2)c(Cl)c1 |r,wU:3.2,13.14,11.11,wD:6.9,(6.09,-7.04,;7.44,-6.29,;8.76,-7.08,;7.46,-4.75,;6.13,-3.96,;6.15,-2.42,;7.49,-1.68,;8.82,-2.45,;8.8,-3.99,;7.51,-.14,;6.18,.65,;6.2,2.18,;7.45,3.08,;6.98,4.55,;7.73,5.89,;5.44,4.55,;4.96,3.09,;3.63,2.31,;3.63,.77,;2.29,3.08,;.96,2.3,;-.38,3.07,;-1.71,2.3,;-1.71,.75,;-3.04,-.02,;-4.38,.74,;-5.79,.13,;-6.81,1.29,;-8.33,1.31,;-9.09,2.64,;-10.63,2.66,;-8.3,3.97,;-6.77,3.95,;-6.02,2.61,;-4.52,2.27,;-.37,-.02,;-.37,-1.56,;.96,.75,)| Show InChI InChI=1S/C27H28ClF2N3O5/c28-21-9-15(1-7-22(21)31-27-32-23-12-17(29)4-8-24(23)38-27)10-25(34)33-13-18(30)11-19(33)14-37-20-5-2-16(3-6-20)26(35)36/h1,4,7-9,12,16,18-20H,2-3,5-6,10-11,13-14H2,(H,31,32)(H,35,36)/t16-,18-,19-,20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.30	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50273313 (4-[1-[4-[N'-(2-bromophenyl)ureido]-2,5-dichlorophe...) Show SMILES OC(=O)c1ccc(OC[C@@H]2C[C@H](F)CN2C(=O)Cc2cc(Cl)c(NC(=O)Nc3ccccc3Br)cc2Cl)cc1 |r| Show InChI InChI=1S/C27H23BrCl2FN3O5/c28-20-3-1-2-4-23(20)32-27(38)33-24-12-21(29)16(9-22(24)30)10-25(35)34-13-17(31)11-18(34)14-39-19-7-5-15(6-8-19)26(36)37/h1-9,12,17-18H,10-11,13-14H2,(H,36,37)(H2,32,33,38)/t17-,18-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423670 (CHEMBL568042) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(NC(=O)c2nsc3ccccc23)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(5.71,-6.75,;7.05,-6,;8.37,-6.79,;7.07,-4.45,;5.74,-3.66,;5.76,-2.13,;7.11,-1.38,;8.43,-2.15,;8.41,-3.7,;7.12,.16,;5.79,.94,;5.81,2.48,;7.06,3.38,;6.59,4.84,;7.34,6.18,;5.05,4.85,;4.57,3.38,;3.24,2.61,;3.24,1.07,;1.9,3.37,;.57,2.6,;.57,1.05,;-.76,.27,;-.76,-1.27,;-2.1,1.05,;-3.43,.27,;-4.76,1.04,;-4.77,2.58,;-6.1,.27,;-5.97,-1.27,;-7.39,-1.87,;-8.4,-.7,;-9.93,-.67,;-10.67,.67,;-9.88,1.99,;-8.34,1.96,;-7.6,.61,;-2.1,2.59,;-.77,3.36,;-.77,4.9,)| Show InChI InChI=1S/C28H28ClF2N3O5S/c29-21-9-16(22(31)12-23(21)32-27(36)26-20-3-1-2-4-24(20)40-33-26)10-25(35)34-13-17(30)11-18(34)14-39-19-7-5-15(6-8-19)28(37)38/h1-4,9,12,15,17-19H,5-8,10-11,13-14H2,(H,32,36)(H,37,38)/t15-,17-,18-,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423669 (CHEMBL585370) Show SMILES Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](O)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)cc2Cl)c2ccccc12 |r,wU:26.30,20.21,17.17,wD:23.23,(-5.49,-18.91,;-5.18,-17.4,;-3.77,-16.77,;-3.94,-15.24,;-2.61,-14.46,;-2.62,-12.92,;-1.27,-15.23,;.06,-14.45,;.05,-12.91,;1.38,-12.13,;1.38,-10.59,;2.72,-12.9,;4.05,-12.13,;5.38,-12.89,;5.39,-14.43,;6.71,-12.12,;7.19,-10.65,;8.73,-10.66,;9.82,-9.56,;9.2,-12.12,;7.96,-13.03,;7.94,-14.56,;9.27,-15.34,;9.25,-16.88,;7.91,-17.63,;7.89,-19.16,;9.21,-19.95,;10.56,-19.2,;10.58,-17.65,;9.2,-21.5,;7.85,-22.25,;10.52,-22.29,;2.73,-14.43,;1.4,-15.21,;1.41,-16.75,;-5.45,-14.93,;-6.22,-13.6,;-7.75,-13.61,;-8.51,-14.95,;-7.74,-16.27,;-6.21,-16.26,)| Show InChI InChI=1S/C30H33Cl2N3O6/c1-34-15-23(22-4-2-3-5-27(22)34)29(38)33-26-13-24(31)18(10-25(26)32)11-28(37)35-14-20(36)12-19(35)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21,36H,6-9,11-12,14,16H2,1H3,(H,33,38)(H,39,40)/t17-,19-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423668 (CHEMBL567180) Show SMILES OC(=O)[C@H]1CC[C@@H](CC1)OC[C@@H]1C[C@H](F)CN1C(=O)Cc1cc(Cl)c(NC(=O)c2n[nH]c3ccccc23)cc1F |r,wU:3.2,13.14,11.11,wD:6.9,(1.6,-37.18,;2.94,-36.43,;4.27,-37.22,;2.96,-34.89,;1.64,-34.1,;1.66,-32.56,;3,-31.82,;4.33,-32.59,;4.31,-34.13,;3.01,-30.28,;1.69,-29.49,;1.7,-27.96,;2.95,-27.06,;2.48,-25.59,;3.24,-24.25,;.94,-25.59,;.46,-27.05,;-.87,-27.83,;-.86,-29.37,;-2.21,-27.06,;-3.54,-27.84,;-3.53,-29.39,;-4.87,-30.16,;-4.87,-31.7,;-6.2,-29.39,;-7.54,-30.16,;-8.87,-29.39,;-8.87,-27.85,;-10.2,-30.17,;-10.08,-31.7,;-11.51,-32.3,;-12.51,-31.14,;-14.04,-31.11,;-14.79,-29.77,;-13.98,-28.44,;-12.46,-28.48,;-11.72,-29.82,;-6.21,-27.84,;-4.87,-27.07,;-4.87,-25.53,)| Show InChI InChI=1S/C28H29ClF2N4O5/c29-21-9-16(22(31)12-24(21)32-27(37)26-20-3-1-2-4-23(20)33-34-26)10-25(36)35-13-17(30)11-18(35)14-40-19-7-5-15(6-8-19)28(38)39/h1-4,9,12,15,17-19H,5-8,10-11,13-14H2,(H,32,37)(H,33,34)(H,38,39)/t15-,17-,18-,19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17902 (4-{[(2S,4S)-4-fluoro-1-[2-(3-methoxy-4-{[(2-methox...) Show SMILES COc1ccccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1OC |r| Show InChI InChI=1S/C29H30FN3O7/c1-38-25-6-4-3-5-23(25)31-29(37)32-24-12-7-18(13-26(24)39-2)14-27(34)33-16-20(30)15-21(33)17-40-22-10-8-19(9-11-22)28(35)36/h3-13,20-21H,14-17H2,1-2H3,(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 Similars	Article PubMed	n/a	n/a	9.20	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))	BDBM17914 (4-{[(2S,4S)-1-[2-(4-{[(2-bromophenyl)carbamoyl]ami...) Show SMILES Cc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)ccc1NC(=O)Nc1ccccc1Br |r| Show InChI InChI=1S/C28H27BrFN3O5/c1-17-12-18(6-11-24(17)31-28(37)32-25-5-3-2-4-23(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	9.80	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 (Homo sapiens (Human))	BDBM50273315 (4-[1-[3-Chloro-4-[N'-(3-fluoro-2-methylphenyl)-ure...) Show SMILES Cc1c(F)cccc1NC(=O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(cc2)C(O)=O)cc1Cl |r| Show InChI InChI=1S/C28H26ClF2N3O5/c1-16-23(31)3-2-4-24(16)32-28(38)33-25-10-5-17(11-22(25)29)12-26(35)34-14-19(30)13-20(34)15-39-21-8-6-18(7-9-21)27(36)37/h2-11,19-20H,12-15H2,1H3,(H,36,37)(H2,32,33,38)/t19-,20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd Curated by ChEMBL					Assay Description Displacement of europium labeled human VCAM1 from human VLA4 expressed in 4B4 cells				Bioorg Med Chem 16: 9991-10000 (2008) Article DOI: 10.1016/j.bmc.2008.10.020 BindingDB Entry DOI: 10.7270/Q26H4H7H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423657 (CHEMBL584503) Show SMILES Cc1cc(F)ccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:23.25,29.34,20.21,wD:26.27,(15.44,-28.07,;16.2,-26.73,;15.42,-25.4,;16.19,-24.06,;15.41,-22.73,;17.73,-24.05,;18.5,-25.38,;17.73,-26.71,;18.51,-28.04,;20.05,-28.04,;20.96,-29.29,;22.43,-28.8,;23.77,-29.57,;25.1,-28.8,;25.1,-27.25,;26.43,-26.48,;27.76,-27.24,;27.77,-28.78,;29.1,-26.47,;29.57,-25,;31.11,-25.01,;31.87,-23.67,;31.59,-26.47,;30.34,-27.37,;30.32,-28.91,;31.65,-29.69,;31.63,-31.23,;30.29,-31.98,;30.27,-33.51,;31.6,-34.3,;32.94,-33.55,;32.96,-32,;31.58,-35.85,;30.23,-36.6,;32.9,-36.63,;23.76,-26.49,;23.76,-24.95,;22.43,-27.26,;20.95,-26.78,)| Show InChI InChI=1S/C28H30F3N3O5/c1-15-10-18(29)5-9-22(15)32-28-33-23-8-4-17(25(31)26(23)39-28)11-24(35)34-13-19(30)12-20(34)14-38-21-6-2-16(3-7-21)27(36)37/h4-5,8-10,16,19-21H,2-3,6-7,11-14H2,1H3,(H,32,33)(H,36,37)/t16-,19-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423664 (CHEMBL571506) Show SMILES Cc1cccc2oc(Nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4CO[C@H]4CC[C@@H](CC4)C(O)=O)cc3Cl)nc12 |r,wU:27.31,18.18,21.22,wD:24.24,(31.48,-44.83,;32.27,-43.51,;31.51,-42.17,;32.3,-40.85,;33.83,-40.87,;34.58,-42.21,;36.08,-42.54,;36.22,-44.07,;37.56,-44.84,;38.89,-44.07,;38.89,-42.52,;40.22,-41.75,;41.56,-42.51,;42.89,-41.74,;44.23,-42.5,;44.23,-44.04,;45.56,-41.73,;46.04,-40.26,;47.58,-40.27,;48.33,-38.93,;48.05,-41.73,;46.8,-42.64,;46.78,-44.17,;48.11,-44.95,;48.09,-46.49,;46.75,-47.24,;46.73,-48.77,;48.06,-49.56,;49.4,-48.81,;49.42,-47.26,;48.04,-51.11,;46.69,-51.86,;49.36,-51.9,;41.56,-44.06,;40.23,-44.84,;40.23,-46.38,;34.81,-44.68,;33.79,-43.53,)| Show InChI InChI=1S/C28H31ClFN3O5/c1-16-3-2-4-24-26(16)32-28(38-24)31-23-10-5-17(11-22(23)29)12-25(34)33-14-19(30)13-20(33)15-37-21-8-6-18(7-9-21)27(35)36/h2-5,10-11,18-21H,6-9,12-15H2,1H3,(H,31,32)(H,35,36)/t18-,19-,20-,21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Sankyo Co., Ltd. Curated by ChEMBL					Assay Description Inhibition of europium labeled human VCAM1/Fc chimera binding to human VLA-4 alpha-4-beta-1 expressed in Chinese hamster 4B4 cells by fluorimetric as...				J Med Chem 52: 7974-92 (2009) Article DOI: 10.1021/jm901154c BindingDB Entry DOI: 10.7270/Q20G3MFV
					More data for this Ligand-Target Pair

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