Compile Data Set for Download or QSAR

Found 375 hits with Last Name = 'nakayama' and Initial = 'a'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Integrin alpha-4/beta-1 (Homo sapiens (Human))	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 [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))	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
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50386696 (CHEMBL2048911) Show SMILES Clc1cc(Nc2ncnc3ccn(CCNC(=O)[C@@H]4CCCN4)c23)ccc1Oc1cccc2sncc12 |r| Show InChI InChI=1S/C26H24ClN7O2S/c27-18-13-16(6-7-22(18)36-21-4-1-5-23-17(21)14-32-37-23)33-25-24-19(30-15-31-25)8-11-34(24)12-10-29-26(35)20-3-2-9-28-20/h1,4-8,11,13-15,20,28H,2-3,9-10,12H2,(H,29,35)(H,30,31,33)/t20-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.920	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...				J Med Chem 55: 3975-91 (2012) Article DOI: 10.1021/jm300185p BindingDB Entry DOI: 10.7270/Q2474BX1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17922 (2-(1-{[(2S,4R)-4-(benzyloxy)-1-[2-(3-methoxy-4-{[(...) Show SMILES COc1cc(CC(=O)N2C[C@@H](C[C@H]2C(=O)N2CCC(CC(O)=O)CC2)OCc2ccccc2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C36H42N4O7/c1-24-8-6-7-11-29(24)37-36(45)38-30-13-12-27(18-32(30)46-2)19-33(41)40-22-28(47-23-26-9-4-3-5-10-26)21-31(40)35(44)39-16-14-25(15-17-39)20-34(42)43/h3-13,18,25,28,31H,14-17,19-23H2,1-2H3,(H,42,43)(H2,37,38,45)/t28-,31+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.940	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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17930 (2-(4-{[(2S,3S)-3-hydroxy-1-[2-(3-methoxy-4-{[(2-me...) Show SMILES COc1cc(CC(=O)N2CC[C@H](O)[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C28H35N5O7/c1-18-5-3-4-6-20(18)29-28(39)30-21-8-7-19(15-23(21)40-2)16-24(35)33-10-9-22(34)26(33)27(38)32-13-11-31(12-14-32)17-25(36)37/h3-8,15,22,26,34H,9-14,16-17H2,1-2H3,(H,36,37)(H2,29,30,39)/t22-,26-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.960	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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50386693 (CHEMBL2048912) Show SMILES CC(C)(N)C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c12 Show InChI InChI=1S/C25H24ClN7O2S/c1-25(2,27)24(34)28-9-11-33-10-8-18-22(33)23(30-14-29-18)32-15-6-7-20(17(26)12-15)35-19-4-3-5-21-16(19)13-31-36-21/h3-8,10,12-14H,9,11,27H2,1-2H3,(H,28,34)(H,29,30,32)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.980	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...				J Med Chem 55: 3975-91 (2012) Article DOI: 10.1021/jm300185p BindingDB Entry DOI: 10.7270/Q2474BX1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17931 (2-(4-{[(2S,4S)-4-fluoro-1-[2-(3-methoxy-4-{[(2-met...) Show SMILES COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C28H34FN5O6/c1-18-5-3-4-6-21(18)30-28(39)31-22-8-7-19(13-24(22)40-2)14-25(35)34-16-20(29)15-23(34)27(38)33-11-9-32(10-12-33)17-26(36)37/h3-8,13,20,23H,9-12,14-17H2,1-2H3,(H,36,37)(H2,30,31,39)/t20-,23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17937 (2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)ca...) Show SMILES COc1cc(CC(=O)N2C3CCCCC3C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C32H41N5O6/c1-21-7-3-5-9-24(21)33-32(42)34-25-12-11-22(17-28(25)43-2)18-29(38)37-26-10-6-4-8-23(26)19-27(37)31(41)36-15-13-35(14-16-36)20-30(39)40/h3,5,7,9,11-12,17,23,26-27H,4,6,8,10,13-16,18-20H2,1-2H3,(H,39,40)(H2,33,34,42)/t23?,26?,27-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1	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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50428682 (CHEMBL2332705) Show SMILES COC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:6.6,12.15,wD:3.2,9.8,(17.24,-42.94,;18.59,-43.67,;18.64,-45.21,;19.99,-45.94,;21.45,-45.45,;22.37,-46.68,;21.47,-47.94,;22.23,-49.28,;23.77,-49.31,;24.52,-50.65,;23.72,-51.97,;24.46,-53.31,;26,-53.34,;26.79,-52.02,;26.05,-50.67,;26.75,-54.69,;28.29,-54.72,;25.95,-56.01,;20,-47.47,;18.76,-48.39,;18.77,-49.93,;17.42,-47.62,;16.09,-48.4,;16.1,-49.95,;14.76,-50.72,;13.43,-49.95,;11.96,-50.42,;11.06,-49.17,;9.52,-49.17,;8.75,-47.83,;9.53,-46.51,;8.77,-45.17,;9.54,-43.84,;7.23,-45.17,;6.45,-46.51,;7.22,-47.84,;6.46,-49.18,;11.97,-47.93,;13.43,-48.41,;14.76,-47.64,;14.75,-46.1,)| Show InChI InChI=1S/C30H35F2N3O6/c1-17-3-7-20(31)14-25(17)34-30-33-24-12-6-19(27(32)28(24)41-30)13-26(36)35-21(15-39-2)8-9-22(35)16-40-23-10-4-18(5-11-23)29(37)38/h3,6-7,12,14,18,21-23H,4-5,8-11,13,15-16H2,1-2H3,(H,33,34)(H,37,38)/t18-,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	1.10	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 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17924 (2-(1-{[(2S,4R)-4-hydroxy-1-[2-(3-methoxy-4-{[(2-me...) Show SMILES COc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C29H36N4O7/c1-18-5-3-4-6-22(18)30-29(39)31-23-8-7-20(13-25(23)40-2)14-26(35)33-17-21(34)16-24(33)28(38)32-11-9-19(10-12-32)15-27(36)37/h3-8,13,19,21,24,34H,9-12,14-17H2,1-2H3,(H,36,37)(H2,30,31,39)/t21-,24+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17934 (2-(4-{[(2S,4S)-4-chloro-1-[2-(3-methoxy-4-{[(2-met...) Show SMILES COc1cc(CC(=O)N2C[C@@H](Cl)C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C28H34ClN5O6/c1-18-5-3-4-6-21(18)30-28(39)31-22-8-7-19(13-24(22)40-2)14-25(35)34-16-20(29)15-23(34)27(38)33-11-9-32(10-12-33)17-26(36)37/h3-8,13,20,23H,9-12,14-17H2,1-2H3,(H,36,37)(H2,30,31,39)/t20-,23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10	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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17920 (2-(1-{[(2S,4R)-4-methoxy-1-[2-(3-methoxy-4-{[(2-me...) Show SMILES CO[C@@H]1C[C@H](N(C1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)c(OC)c1)C(=O)N1CCC(CC(O)=O)CC1 |r| Show InChI InChI=1S/C30H38N4O7/c1-19-6-4-5-7-23(19)31-30(39)32-24-9-8-21(14-26(24)41-3)15-27(35)34-18-22(40-2)17-25(34)29(38)33-12-10-20(11-13-33)16-28(36)37/h4-9,14,20,22,25H,10-13,15-18H2,1-3H3,(H,36,37)(H2,31,32,39)/t22-,25+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.10	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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					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))	BDBM17927 (2-(4-{[(2S,4S)-1-[2-(3-methoxy-4-{[(2-methylphenyl...) Show SMILES COc1cc(CC(=O)N2C[C@H](C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)Oc2ccccc2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C34H39N5O7/c1-23-8-6-7-11-27(23)35-34(44)36-28-13-12-24(18-30(28)45-2)19-31(40)39-21-26(46-25-9-4-3-5-10-25)20-29(39)33(43)38-16-14-37(15-17-38)22-32(41)42/h3-13,18,26,29H,14-17,19-22H2,1-2H3,(H,41,42)(H2,35,36,44)/t26-,29-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem 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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50428687 (CHEMBL2332700) Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO[C@H]4CC[C@@H](CC4)C(O)=O)CC[C@H]3CN3CCOCC3)c(F)c2o1 |r,wU:19.20,25.29,wD:33.36,22.22,(6.63,-32.29,;7.4,-30.95,;6.63,-29.62,;7.4,-28.28,;8.95,-28.29,;9.72,-26.96,;9.71,-29.62,;8.93,-30.95,;9.7,-32.28,;11.24,-32.29,;12.14,-33.53,;13.61,-33.07,;14.94,-33.84,;16.28,-33.06,;16.27,-31.51,;17.6,-30.74,;18.94,-31.5,;18.94,-33.04,;20.18,-30.59,;21.65,-31.05,;22.4,-32.4,;23.94,-32.42,;24.69,-33.76,;23.9,-35.08,;24.64,-36.42,;26.18,-36.45,;26.97,-35.13,;26.23,-33.78,;26.92,-37.8,;28.46,-37.83,;26.13,-39.12,;22.55,-29.8,;21.63,-28.56,;20.17,-29.05,;18.81,-28.32,;18.77,-26.78,;20.08,-25.98,;20.04,-24.45,;18.69,-23.71,;17.37,-24.52,;17.41,-26.06,;14.94,-30.75,;14.93,-29.21,;13.61,-31.52,;12.15,-31.04,)| Show InChI InChI=1S/C33H40F2N4O6/c1-20-2-6-23(34)17-28(20)37-33-36-27-11-5-22(30(35)31(27)45-33)16-29(40)39-24(18-38-12-14-43-15-13-38)7-8-25(39)19-44-26-9-3-21(4-10-26)32(41)42/h2,5-6,11,17,21,24-26H,3-4,7-10,12-16,18-19H2,1H3,(H,36,37)(H,41,42)/t21-,24-,25-,26-/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	1.20	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 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17929 (2-(4-{[(2S,3S)-3-(benzyloxy)-1-[2-(3-methoxy-4-{[(...) Show SMILES COc1cc(CC(=O)N2CC[C@H](OCc3ccccc3)[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C35H41N5O7/c1-24-8-6-7-11-27(24)36-35(45)37-28-13-12-26(20-30(28)46-2)21-31(41)40-15-14-29(47-23-25-9-4-3-5-10-25)33(40)34(44)39-18-16-38(17-19-39)22-32(42)43/h3-13,20,29,33H,14-19,21-23H2,1-2H3,(H,42,43)(H2,36,37,45)/t29-,33-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem 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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					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
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50386694 (CHEMBL2048789) Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4ccc5CNC(=O)c5c4)c(Cl)c3)c12 Show InChI InChI=1S/C22H18ClN5O3/c23-17-9-14(27-21-20-18(25-12-26-21)5-6-28(20)7-8-29)2-4-19(17)31-15-3-1-13-11-24-22(30)16(13)10-15/h1-6,9-10,12,29H,7-8,11H2,(H,24,30)(H,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...				J Med Chem 55: 3975-91 (2012) Article DOI: 10.1021/jm300185p BindingDB Entry DOI: 10.7270/Q2474BX1
					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))	BDBM17933 (2-(4-{[(2S)-4,4-difluoro-1-[2-(3-methoxy-4-{[(2-me...) Show SMILES COc1cc(CC(=O)N2CC(F)(F)C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C28H33F2N5O6/c1-18-5-3-4-6-20(18)31-27(40)32-21-8-7-19(13-23(21)41-2)14-24(36)35-17-28(29,30)15-22(35)26(39)34-11-9-33(10-12-34)16-25(37)38/h3-8,13,22H,9-12,14-17H2,1-2H3,(H,37,38)(H2,31,32,40)/t22-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem 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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17926 (2-(4-{[(2S,3R,4S)-3,4-dihydroxy-1-[2-(3-methoxy-4-...) Show SMILES COc1cc(CC(=O)N2C[C@H](O)[C@H](O)[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C28H35N5O8/c1-17-5-3-4-6-19(17)29-28(40)30-20-8-7-18(13-22(20)41-2)14-23(35)33-15-21(34)26(38)25(33)27(39)32-11-9-31(10-12-32)16-24(36)37/h3-8,13,21,25-26,34,38H,9-12,14-16H2,1-2H3,(H,36,37)(H2,29,30,40)/t21-,25-,26-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem 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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					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/beta-1 (Homo sapiens (Human))	BDBM50157050 (CHEMBL361914 | [4-(1-{2-[3-Methoxy-4-(3-o-tolyl-ur...) Show SMILES COc1cc(CC(=O)N2CC=CC2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C |c:10| Show InChI InChI=1S/C28H33N5O6/c1-19-6-3-4-7-21(19)29-28(38)30-22-10-9-20(16-24(22)39-2)17-25(34)33-11-5-8-23(33)27(37)32-14-12-31(13-15-32)18-26(35)36/h3-10,16,23H,11-15,17-18H2,1-2H3,(H,35,36)(H2,29,30,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of VLA-4 receptor expressed in CHO cells				Bioorg Med Chem Lett 15: 41-5 (2004) Article DOI: 10.1016/j.bmcl.2004.10.041 BindingDB Entry DOI: 10.7270/Q23J3F7Q
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17928 (2-(4-{[(2S,4S)-1-[2-(3-methoxy-4-{[(2-methylphenyl...) Show SMILES COc1cc(CC(=O)N2C[C@H](C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)Oc2ccc3ccccc3c2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C38H41N5O7/c1-25-7-3-6-10-31(25)39-38(48)40-32-14-11-26(19-34(32)49-2)20-35(44)43-23-30(50-29-13-12-27-8-4-5-9-28(27)21-29)22-33(43)37(47)42-17-15-41(16-18-42)24-36(45)46/h3-14,19,21,30,33H,15-18,20,22-24H2,1-2H3,(H,45,46)(H2,39,40,48)/t30-,33-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem 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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17935 (2-[4-({2-[2-(3-methoxy-4-{[(2-methylphenyl)carbamo...) Show SMILES COc1cc(CC(=O)N2Cc3ccccc3C2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C Show InChI InChI=1S/C32H35N5O6/c1-21-7-3-6-10-25(21)33-32(42)34-26-12-11-22(17-27(26)43-2)18-28(38)37-19-23-8-4-5-9-24(23)30(37)31(41)36-15-13-35(14-16-36)20-29(39)40/h3-12,17,30H,13-16,18-20H2,1-2H3,(H,39,40)(H2,33,34,42)	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.5	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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50386708 (CHEMBL2048795) Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5CC(=O)Nc45)c(Cl)c3)c12 Show InChI InChI=1S/C22H18ClN5O3/c23-15-11-14(26-22-21-16(24-12-25-22)6-7-28(21)8-9-29)4-5-17(15)31-18-3-1-2-13-10-19(30)27-20(13)18/h1-7,11-12,29H,8-10H2,(H,27,30)(H,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...				J Med Chem 55: 3975-91 (2012) Article DOI: 10.1021/jm300185p BindingDB Entry DOI: 10.7270/Q2474BX1
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50386707 (CHEMBL2048796) Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5NC(=O)Cc45)c(Cl)c3)c12 Show InChI InChI=1S/C22H18ClN5O3/c23-15-10-13(26-22-21-17(24-12-25-22)6-7-28(21)8-9-29)4-5-19(15)31-18-3-1-2-16-14(18)11-20(30)27-16/h1-7,10,12,29H,8-9,11H2,(H,27,30)(H,24,25,26)	PDB MMDB 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
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...				J Med Chem 55: 3975-91 (2012) Article DOI: 10.1021/jm300185p BindingDB Entry DOI: 10.7270/Q2474BX1
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50386701 (CHEMBL2048906) Show SMILES CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc5sncc45)c(Cl)c3)c12 Show InChI InChI=1S/C23H19ClN6O2S/c1-14(31)25-8-10-30-9-7-18-22(30)23(27-13-26-18)29-15-5-6-20(17(24)11-15)32-19-3-2-4-21-16(19)12-28-33-21/h2-7,9,11-13H,8,10H2,1H3,(H,25,31)(H,26,27,29)	PDB MMDB 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
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...				J Med Chem 55: 3975-91 (2012) Article DOI: 10.1021/jm300185p BindingDB Entry DOI: 10.7270/Q2474BX1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157041 (CHEMBL185571 | [4-(1-{2-[3-Methoxy-4-(3-o-tolyl-ur...) Show SMILES COc1cc(CC(=O)N2CCCC2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C Show InChI InChI=1S/C28H35N5O6/c1-19-6-3-4-7-21(19)29-28(38)30-22-10-9-20(16-24(22)39-2)17-25(34)33-11-5-8-23(33)27(37)32-14-12-31(13-15-32)18-26(35)36/h3-4,6-7,9-10,16,23H,5,8,11-15,17-18H2,1-2H3,(H,35,36)(H2,29,30,38)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of VLA-4 receptor expressed in CHO cells				Bioorg Med Chem Lett 15: 41-5 (2004) Article DOI: 10.1016/j.bmcl.2004.10.041 BindingDB Entry DOI: 10.7270/Q23J3F7Q
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17921 (2-(4-{[(2S,4R)-4-(benzyloxy)-1-[2-(3-methoxy-4-{[(...) Show SMILES COc1cc(CC(=O)N2C[C@@H](C[C@H]2C(=O)N2CCN(CC(O)=O)CC2)OCc2ccccc2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C35H41N5O7/c1-24-8-6-7-11-28(24)36-35(45)37-29-13-12-26(18-31(29)46-2)19-32(41)40-21-27(47-23-25-9-4-3-5-10-25)20-30(40)34(44)39-16-14-38(15-17-39)22-33(42)43/h3-13,18,27,30H,14-17,19-23H2,1-2H3,(H,42,43)(H2,36,37,45)/t27-,30+/m1/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem 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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 [T112H] (Homo sapiens (Human))	BDBM17925 (2-(4-{[(3aR,4S,6aS)-5-[2-(3-methoxy-4-{[(2-methylp...) Show SMILES COc1cc(CC(=O)N2C[C@@H]3OC(C)(C)O[C@@H]3[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C31H39N5O8/c1-19-7-5-6-8-21(19)32-30(41)33-22-10-9-20(15-23(22)42-4)16-25(37)36-17-24-28(44-31(2,3)43-24)27(36)29(40)35-13-11-34(12-14-35)18-26(38)39/h5-10,15,24,27-28H,11-14,16-18H2,1-4H3,(H,38,39)(H2,32,33,41)/t24-,27-,28-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem 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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50157039 (CHEMBL179780 | [4-(1-{2-[3-Methoxy-4-(3-o-tolyl-ur...) Show SMILES COc1cc(CC(=O)N2CCCC2CN2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C Show InChI InChI=1S/C28H37N5O5/c1-20-6-3-4-8-23(20)29-28(37)30-24-10-9-21(16-25(24)38-2)17-26(34)33-11-5-7-22(33)18-31-12-14-32(15-13-31)19-27(35)36/h3-4,6,8-10,16,22H,5,7,11-15,17-19H2,1-2H3,(H,35,36)(H2,29,30,37)	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	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Daiichi Pharmaceutical Co. Ltd Curated by ChEMBL					Assay Description Inhibition of VLA-4 receptor expressed in CHO cells				Bioorg Med Chem Lett 15: 41-5 (2004) Article DOI: 10.1016/j.bmcl.2004.10.041 BindingDB Entry DOI: 10.7270/Q23J3F7Q
					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))	BDBM17918 (2-(4-{[(2S)-1-[2-(3-methoxy-4-{[(2-methylphenyl)ca...) Show SMILES COc1cc(CC(=O)N2CCC[C@H]2C(=O)N2CCN(CC(O)=O)CC2)ccc1NC(=O)Nc1ccccc1C |r| Show InChI InChI=1S/C28H35N5O6/c1-19-6-3-4-7-21(19)29-28(38)30-22-10-9-20(16-24(22)39-2)17-25(34)33-11-5-8-23(33)27(37)32-14-12-31(13-15-32)18-26(35)36/h3-4,6-7,9-10,16,23H,5,8,11-15,17-18H2,1-2H3,(H,35,36)(H2,29,30,38)/t23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem 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 14: 2725-46 (2006) Article DOI: 10.1016/j.bmc.2005.11.058 BindingDB Entry DOI: 10.7270/Q2ZW1J5H
					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/beta-1 (Homo sapiens (Human))	BDBM50428680 (CHEMBL2332690) Show SMILES CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:7.7,13.16,wD:4.3,10.9,(42.81,-2.81,;42.85,-4.35,;44.21,-5.08,;44.25,-6.62,;45.61,-7.35,;47.07,-6.86,;47.99,-8.1,;47.09,-9.35,;47.84,-10.7,;49.38,-10.72,;50.13,-12.07,;49.33,-13.39,;50.08,-14.73,;51.62,-14.76,;52.41,-13.43,;51.67,-12.08,;52.36,-16.1,;53.9,-16.13,;51.57,-17.42,;45.62,-8.89,;44.38,-9.81,;44.38,-11.35,;43.04,-9.04,;41.71,-9.82,;41.72,-11.37,;40.38,-12.14,;39.05,-11.37,;37.58,-11.83,;36.68,-10.59,;35.14,-10.59,;34.37,-9.25,;35.15,-7.92,;34.38,-6.59,;35.16,-5.26,;32.84,-6.59,;32.07,-7.93,;32.84,-9.26,;32.07,-10.59,;37.59,-9.34,;39.05,-9.82,;40.38,-9.05,;40.37,-7.51,)| Show InChI InChI=1S/C31H37F2N3O6/c1-3-40-16-22-9-10-23(17-41-24-11-5-19(6-12-24)30(38)39)36(22)27(37)14-20-7-13-25-29(28(20)33)42-31(34-25)35-26-15-21(32)8-4-18(26)2/h4,7-8,13,15,19,22-24H,3,5-6,9-12,14,16-17H2,1-2H3,(H,34,35)(H,38,39)/t19-,22-,23-,24-/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	1.70	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 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50428679 (CHEMBL2332691) Show SMILES CCOC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F |r,wU:7.7,13.16,wD:4.3,10.9,(15.6,-19.53,;15.65,-21.07,;17,-21.8,;17.05,-23.34,;18.41,-24.07,;19.87,-23.58,;20.78,-24.81,;19.89,-26.07,;20.64,-27.41,;22.18,-27.44,;22.93,-28.78,;22.13,-30.1,;22.87,-31.44,;24.41,-31.47,;25.21,-30.15,;24.46,-28.8,;25.16,-32.82,;26.7,-32.85,;24.37,-34.14,;18.41,-25.6,;17.17,-26.52,;17.18,-28.06,;15.84,-25.75,;14.51,-26.53,;14.51,-28.08,;13.17,-28.85,;11.84,-28.08,;10.37,-28.55,;9.47,-27.3,;7.93,-27.3,;7.17,-25.96,;7.95,-24.64,;7.18,-23.3,;5.64,-23.3,;4.87,-24.64,;5.64,-25.97,;4.87,-27.31,;10.38,-26.06,;11.85,-26.54,;13.17,-25.77,;13.16,-24.23,)| Show InChI InChI=1S/C31H38FN3O6/c1-3-39-17-22-11-12-23(18-40-24-13-8-20(9-14-24)30(37)38)35(22)27(36)16-21-10-15-26-29(28(21)32)41-31(34-26)33-25-7-5-4-6-19(25)2/h4-7,10,15,20,22-24H,3,8-9,11-14,16-18H2,1-2H3,(H,33,34)(H,37,38)/t20-,22-,23-,24-/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	1.70	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 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50428678 (CHEMBL2332692) Show SMILES Cc1ccc(F)cc1Nc1nc2ccc(CC(=O)N3[C@H](CO)CC[C@H]3CO[C@H]3CC[C@@H](CC3)C(O)=O)c(F)c2o1 |r,wU:24.26,30.35,wD:19.20,27.28,(28.38,-28.33,;29.15,-27,;28.38,-25.67,;29.15,-24.33,;30.69,-24.33,;31.46,-23,;31.46,-25.66,;30.68,-26.99,;31.44,-28.33,;32.98,-28.33,;33.88,-29.57,;35.35,-29.11,;36.69,-29.88,;38.02,-29.11,;38.02,-27.56,;39.35,-26.78,;40.68,-27.55,;40.69,-29.09,;41.92,-26.63,;41.92,-25.09,;40.56,-24.36,;40.52,-22.82,;43.38,-24.6,;44.29,-25.84,;43.4,-27.09,;44.15,-28.44,;45.69,-28.46,;46.44,-29.81,;45.64,-31.13,;46.38,-32.47,;47.92,-32.5,;48.72,-31.17,;47.97,-29.82,;48.67,-33.84,;50.21,-33.87,;47.88,-35.16,;36.68,-26.79,;36.67,-25.25,;35.36,-27.56,;33.89,-27.08,)| Show InChI InChI=1S/C29H33F2N3O6/c1-16-2-6-19(30)13-24(16)33-29-32-23-11-5-18(26(31)27(23)40-29)12-25(36)34-20(14-35)7-8-21(34)15-39-22-9-3-17(4-10-22)28(37)38/h2,5-6,11,13,17,20-22,35H,3-4,7-10,12,14-15H2,1H3,(H,32,33)(H,37,38)/t17-,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	1.70	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 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM50386704 (CHEMBL2048903) Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ncc45)c(Cl)c3)c12 Show InChI InChI=1S/C21H17ClN6O2/c22-15-10-13(26-21-20-17(23-12-24-21)6-7-28(20)8-9-29)4-5-19(15)30-18-3-1-2-16-14(18)11-25-27-16/h1-7,10-12,29H,8-9H2,(H,25,27)(H,23,24,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of N-terminus peptide-tagged human recombinant HER2 expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...				J Med Chem 55: 3975-91 (2012) Article DOI: 10.1021/jm300185p BindingDB Entry DOI: 10.7270/Q2474BX1
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50428689 (CHEMBL2332698) Show SMILES CON(C)C[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3cc(F)ccc3C)oc2c1F |r,wU:8.8,14.17,wD:5.4,11.10,(44.02,-34.99,;44.07,-36.53,;42.76,-37.34,;41.4,-36.61,;42.8,-38.88,;44.16,-39.61,;45.62,-39.11,;46.53,-40.35,;45.64,-41.61,;46.39,-42.95,;47.93,-42.97,;48.68,-44.32,;47.88,-45.64,;48.62,-46.98,;50.16,-47.01,;50.96,-45.69,;50.21,-44.33,;50.91,-48.36,;52.45,-48.38,;50.12,-49.68,;44.16,-41.14,;42.92,-42.06,;42.93,-43.6,;41.59,-41.29,;40.26,-42.07,;40.26,-43.62,;38.92,-44.39,;37.59,-43.62,;36.12,-44.09,;35.22,-42.84,;33.68,-42.84,;32.92,-41.5,;33.7,-40.18,;32.93,-38.84,;33.7,-37.51,;31.39,-38.84,;30.62,-40.18,;31.39,-41.51,;30.62,-42.84,;36.13,-41.6,;37.6,-42.08,;38.92,-41.3,;38.91,-39.76,)| Show InChI InChI=1S/C31H38F2N4O6/c1-18-4-8-21(32)15-26(18)35-31-34-25-13-7-20(28(33)29(25)43-31)14-27(38)37-22(16-36(2)41-3)9-10-23(37)17-42-24-11-5-19(6-12-24)30(39)40/h4,7-8,13,15,19,22-24H,5-6,9-12,14,16-17H2,1-3H3,(H,34,35)(H,39,40)/t19-,22-,23-,24-/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	1.70	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 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					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/beta-1 (Homo sapiens (Human))	BDBM50428681 (CHEMBL2332706) Show SMILES COC[C@@H]1CC[C@@H](CO[C@H]2CC[C@@H](CC2)C(O)=O)N1C(=O)Cc1ccc2nc(Nc3ccccc3C)oc2c1F |r,wU:6.6,12.15,wD:3.2,9.8,(18.08,-4.1,;19.44,-4.83,;19.48,-6.37,;20.84,-7.1,;22.3,-6.6,;23.22,-7.84,;22.32,-9.1,;23.07,-10.44,;24.61,-10.46,;25.36,-11.81,;24.56,-13.13,;25.31,-14.47,;26.85,-14.5,;27.64,-13.18,;26.89,-11.83,;27.59,-15.85,;29.13,-15.88,;26.8,-17.17,;20.85,-8.63,;19.61,-9.55,;19.61,-11.09,;18.27,-8.78,;16.94,-9.56,;16.95,-11.11,;15.61,-11.88,;14.27,-11.11,;12.81,-11.58,;11.91,-10.33,;10.37,-10.33,;9.6,-8.99,;10.38,-7.67,;9.61,-6.33,;8.07,-6.33,;7.3,-7.67,;8.07,-9,;7.3,-10.33,;12.82,-9.09,;14.28,-9.57,;15.61,-8.8,;15.6,-7.26,)| Show InChI InChI=1S/C30H36FN3O6/c1-18-5-3-4-6-24(18)32-30-33-25-14-9-20(27(31)28(25)40-30)15-26(35)34-21(16-38-2)10-11-22(34)17-39-23-12-7-19(8-13-23)29(36)37/h3-6,9,14,19,21-23H,7-8,10-13,15-17H2,1-2H3,(H,32,33)(H,36,37)/t19-,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	1.80	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 binding to human VLA4 expressed in Chinese hamster 4B4 cells incubated for 60 mins by fluorometric assay				Bioorg Med Chem 21: 42-61 (2012) Article DOI: 10.1016/j.bmc.2012.11.003 BindingDB Entry DOI: 10.7270/Q2DV1M7X
					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
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50386704 (CHEMBL2048903) Show SMILES OCCn1ccc2ncnc(Nc3ccc(Oc4cccc5[nH]ncc45)c(Cl)c3)c12 Show InChI InChI=1S/C21H17ClN6O2/c22-15-10-13(26-21-20-17(23-12-24-21)6-7-28(20)8-9-29)4-5-19(15)30-18-3-1-2-16-14(18)11-25-27-16/h1-7,10-12,29H,8-9H2,(H,25,27)(H,23,24,26)	PDB MMDB KEGG 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
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of N-terminus peptide-tagged human recombinant EGFR expressed using baculovirus infection system using [gamma-33P]-ATP preincubated with c...				J Med Chem 55: 3975-91 (2012) Article DOI: 10.1021/jm300185p BindingDB Entry DOI: 10.7270/Q2474BX1
					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

Displayed 1 to 50 (of 375 total )  |  Next  |  Last  >>

Jump to: