Compile Data Set for Download or QSAR

Found 297 hits with Last Name = 'takashi' and Initial = 't'   

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
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220612 (3-amino-N-(((1s,4s)-4-(2-phenoxyethyl)cyclohexyl)m...) Show SMILES Nc1[nH]ncc1C(=O)NC[C@@H]1CC[C@H](CCOc2ccccc2)CC1 |wU:10.10,13.14,(18.38,-36.74,;18.71,-38.24,;17.68,-39.39,;18.45,-40.72,;19.96,-40.4,;20.12,-38.87,;21.45,-38.09,;21.44,-36.55,;22.78,-38.86,;24.11,-38.08,;25.45,-38.85,;25.45,-40.39,;26.78,-41.15,;28.11,-40.39,;29.44,-41.16,;30.77,-40.39,;32.11,-41.17,;33.44,-40.4,;34.77,-41.17,;36.11,-40.41,;36.11,-38.86,;34.77,-38.09,;33.44,-38.86,;28.11,-38.85,;26.78,-38.07,)| Show InChI InChI=1S/C19H26N4O2/c20-18-17(13-22-23-18)19(24)21-12-15-8-6-14(7-9-15)10-11-25-16-4-2-1-3-5-16/h1-5,13-15H,6-12H2,(H,21,24)(H3,20,22,23)/t14-,15+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220606 (CHEMBL249093 | N-(((1s,4s)-4-(2-phenoxyethyl)cyclo...) Show SMILES O=C(NC[C@@H]1CC[C@H](CCOc2ccccc2)CC1)c1cn[nH]c1 |wU:4.3,7.7,(17.52,-15.71,;17.53,-17.25,;18.86,-18.01,;20.19,-17.24,;21.53,-18.01,;21.53,-19.55,;22.86,-20.31,;24.19,-19.55,;25.52,-20.32,;26.85,-19.55,;28.19,-20.32,;29.52,-19.55,;30.85,-20.33,;32.19,-19.56,;32.19,-18.02,;30.85,-17.25,;29.52,-18.02,;24.19,-18.01,;22.86,-17.23,;16.2,-18.02,;14.79,-17.4,;13.76,-18.55,;14.53,-19.88,;16.04,-19.55,)| Show InChI InChI=1S/C19H25N3O2/c23-19(17-13-21-22-14-17)20-12-16-8-6-15(7-9-16)10-11-24-18-4-2-1-3-5-18/h1-5,13-16H,6-12H2,(H,20,23)(H,21,22)/t15-,16+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220611 (6-hydroxy-N-(((1s,4s)-4-(2-phenoxyethyl)cyclohexyl...) Show SMILES O=C(NC[C@@H]1CC[C@H](CCOc2ccccc2)CC1)c1ccc(=O)[nH]n1 |wU:4.3,7.7,(20.2,-34.76,;20.2,-36.3,;21.54,-37.06,;22.87,-36.29,;24.2,-37.05,;24.2,-38.59,;25.53,-39.36,;26.86,-38.59,;28.2,-39.37,;29.53,-38.6,;30.86,-39.37,;32.2,-38.6,;33.53,-39.38,;34.86,-38.61,;34.87,-37.07,;33.53,-36.3,;32.2,-37.07,;26.86,-37.05,;25.53,-36.28,;18.87,-37.07,;17.54,-36.3,;16.2,-37.07,;16.21,-38.61,;14.88,-39.39,;17.55,-39.38,;18.88,-38.6,)| Show InChI InChI=1S/C20H25N3O3/c24-19-11-10-18(22-23-19)20(25)21-14-16-8-6-15(7-9-16)12-13-26-17-4-2-1-3-5-17/h1-5,10-11,15-16H,6-9,12-14H2,(H,21,25)(H,23,24)/t15-,16+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220592 (CHEMBL248875 | N-(3-phenethoxybenzyl)-4-hydroxyben...) Show SMILES Oc1ccc(cc1)C(=O)NCc1cccc(OCCc2ccccc2)c1 Show InChI InChI=1S/C22H21NO3/c24-20-11-9-19(10-12-20)22(25)23-16-18-7-4-8-21(15-18)26-14-13-17-5-2-1-3-6-17/h1-12,15,24H,13-14,16H2,(H,23,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220608 (2-oxo-N-(((1s,4s)-4-(2-phenoxyethyl)cyclohexyl)met...) Show SMILES O=C(NC[C@@H]1CC[C@H](CCOc2ccccc2)CC1)c1ccc2NC(=O)CCc2c1 |wU:7.7,4.3,(21.1,-26.08,;21.1,-27.62,;22.44,-28.39,;23.77,-27.62,;25.11,-28.38,;25.11,-29.92,;26.44,-30.68,;27.76,-29.92,;29.1,-30.69,;30.43,-29.92,;31.76,-30.7,;33.1,-29.93,;34.43,-30.7,;35.77,-29.94,;35.77,-28.4,;34.43,-27.62,;33.1,-28.4,;27.76,-28.38,;26.44,-27.6,;19.77,-28.39,;19.78,-29.93,;18.46,-30.7,;17.11,-29.94,;15.78,-30.71,;14.45,-29.94,;13.11,-30.71,;14.45,-28.4,;15.78,-27.63,;17.11,-28.4,;18.44,-27.62,)| Show InChI InChI=1S/C25H30N2O3/c28-24-13-11-20-16-21(10-12-23(20)27-24)25(29)26-17-19-8-6-18(7-9-19)14-15-30-22-4-2-1-3-5-22/h1-5,10,12,16,18-19H,6-9,11,13-15,17H2,(H,26,29)(H,27,28)/t18-,19+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220602 (CHEMBL249307 | N-(((1s,4s)-4-(2-phenoxyethyl)cyclo...) Show SMILES O=C(NC[C@@H]1CC[C@H](CCOc2ccccc2)CC1)c1cc[nH]c1 |wU:4.3,7.7,(16.39,-6.18,;16.39,-7.72,;17.73,-8.49,;19.06,-7.71,;20.39,-8.48,;20.39,-10.02,;21.72,-10.78,;23.05,-10.02,;24.38,-10.79,;25.72,-10.02,;27.05,-10.79,;28.39,-10.03,;29.72,-10.8,;31.05,-10.03,;31.06,-8.49,;29.71,-7.72,;28.39,-8.49,;23.05,-8.48,;21.72,-7.7,;15.06,-8.49,;13.65,-7.87,;12.62,-9.02,;13.4,-10.35,;14.9,-10.03,)| Show InChI InChI=1S/C20H26N2O2/c23-20(18-10-12-21-15-18)22-14-17-8-6-16(7-9-17)11-13-24-19-4-2-1-3-5-19/h1-5,10,12,15-17,21H,6-9,11,13-14H2,(H,22,23)/t16-,17+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220603 (4-hydroxy-N-(((1s,4s)-4-(phenoxymethyl)cyclohexyl)...) Show SMILES Oc1ccc(cc1)C(=O)NC[C@H]1CC[C@@H](COc2ccccc2)CC1 |wU:11.11,14.15,(-9.26,-9.14,;-7.93,-8.36,;-7.94,-6.82,;-6.61,-6.05,;-5.27,-6.82,;-5.26,-8.35,;-6.59,-9.13,;-3.94,-6.05,;-3.95,-4.51,;-2.61,-6.81,;-1.27,-6.04,;.06,-6.81,;1.39,-6.03,;2.72,-6.81,;2.72,-8.35,;4.05,-9.12,;5.39,-8.35,;6.72,-9.12,;6.71,-10.66,;8.04,-11.43,;9.38,-10.66,;9.38,-9.11,;8.05,-8.35,;1.39,-9.11,;.06,-8.35,)| Show InChI InChI=1S/C21H25NO3/c23-19-12-10-18(11-13-19)21(24)22-14-16-6-8-17(9-7-16)15-25-20-4-2-1-3-5-20/h1-5,10-13,16-17,23H,6-9,14-15H2,(H,22,24)/t16-,17+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220595 (3,5-difluoro-4-hydroxy-N-(((1s,4s)-4-(2-phenoxyeth...) Show SMILES Oc1c(F)cc(cc1F)C(=O)NC[C@@H]1CC[C@H](CCOc2ccccc2)CC1 |wU:13.13,16.17,(13.63,-21.21,;14.96,-20.43,;14.96,-18.89,;13.62,-18.13,;16.29,-18.12,;17.63,-18.89,;17.63,-20.42,;16.31,-21.2,;16.32,-22.74,;18.96,-18.12,;18.95,-16.58,;20.29,-18.88,;21.62,-18.11,;22.96,-18.88,;22.96,-20.42,;24.29,-21.18,;25.62,-20.42,;26.95,-21.19,;28.29,-20.42,;29.62,-21.19,;30.95,-20.42,;32.29,-21.2,;33.62,-20.43,;33.62,-18.89,;32.28,-18.12,;30.95,-18.89,;25.62,-18.88,;24.29,-18.1,)| Show InChI InChI=1S/C22H25F2NO3/c23-19-12-17(13-20(24)21(19)26)22(27)25-14-16-8-6-15(7-9-16)10-11-28-18-4-2-1-3-5-18/h1-5,12-13,15-16,26H,6-11,14H2,(H,25,27)/t15-,16+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220591 (CHEMBL249909 | N-(((1s,4s)-4-(2-phenoxyethyl)cyclo...) Show SMILES O=C(NC[C@@H]1CC[C@H](CCOc2ccccc2)CC1)c1ccn[nH]1 |wU:4.3,7.7,(17.4,-25.44,;17.41,-26.98,;18.74,-27.74,;20.08,-26.97,;21.41,-27.74,;21.41,-29.28,;22.74,-30.04,;24.07,-29.28,;25.4,-30.05,;26.74,-29.28,;28.07,-30.05,;29.41,-29.28,;30.74,-30.06,;32.07,-29.29,;32.08,-27.75,;30.73,-26.98,;29.4,-27.75,;24.07,-27.74,;22.74,-26.96,;16.08,-27.75,;14.67,-27.13,;13.64,-28.28,;14.42,-29.61,;15.92,-29.28,)| Show InChI InChI=1S/C19H25N3O2/c23-19(18-10-12-21-22-18)20-14-16-8-6-15(7-9-16)11-13-24-17-4-2-1-3-5-17/h1-5,10,12,15-16H,6-9,11,13-14H2,(H,20,23)(H,21,22)/t15-,16+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	8.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220598 (6-oxo-N-(((1s,4s)-4-(2-phenoxyethyl)cyclohexyl)met...) Show SMILES O=C(NC[C@@H]1CC[C@H](CCOc2ccccc2)CC1)C1NNC(=O)C=C1 |w:19.20,wU:4.3,7.7,c:26,(18.91,-43.44,;18.92,-44.98,;20.25,-45.74,;21.59,-44.97,;22.92,-45.73,;22.92,-47.27,;24.25,-48.04,;25.58,-47.27,;26.91,-48.05,;28.25,-47.28,;29.58,-48.05,;30.91,-47.28,;32.25,-48.06,;33.58,-47.29,;33.58,-45.75,;32.24,-44.98,;30.91,-45.75,;25.58,-45.73,;24.25,-44.96,;17.59,-45.75,;17.6,-47.29,;16.26,-48.06,;14.92,-47.29,;13.59,-48.05,;14.92,-45.75,;16.25,-44.98,)| Show InChI InChI=1S/C20H27N3O3/c24-19-11-10-18(22-23-19)20(25)21-14-16-8-6-15(7-9-16)12-13-26-17-4-2-1-3-5-17/h1-5,10-11,15-16,18,22H,6-9,12-14H2,(H,21,25)(H,23,24)/t15-,16+,18?	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220599 (3,5-difluoro-4-hydroxy-N-(((1s,4s)-4-(phenoxymethy...) Show SMILES Oc1c(F)cc(cc1F)C(=O)NC[C@H]1CC[C@@H](COc2ccccc2)CC1 |wU:13.13,16.17,(-9.57,-19.5,;-8.24,-18.72,;-8.24,-17.18,;-9.58,-16.42,;-6.91,-16.41,;-5.57,-17.18,;-5.57,-18.71,;-6.89,-19.49,;-6.88,-21.03,;-4.24,-16.41,;-4.25,-14.87,;-2.91,-17.17,;-1.58,-16.4,;-.24,-17.17,;1.09,-16.39,;2.42,-17.17,;2.42,-18.71,;3.75,-19.48,;5.08,-18.71,;6.42,-19.48,;6.41,-21.02,;7.74,-21.79,;9.08,-21.02,;9.07,-19.47,;7.74,-18.71,;1.09,-19.47,;-.24,-18.71,)| Show InChI InChI=1S/C21H23F2NO3/c22-18-10-16(11-19(23)20(18)25)21(26)24-12-14-6-8-15(9-7-14)13-27-17-4-2-1-3-5-17/h1-5,10-11,14-15,25H,6-9,12-13H2,(H,24,26)/t14-,15+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220610 (CHEMBL250108 | N-(((1s,4s)-4-(phenoxymethyl)cycloh...) Show SMILES O=C(NC[C@H]1CC[C@@H](COc2ccccc2)CC1)c1cn[nH]c1 |wU:4.3,7.7,(-4.35,-14.31,;-4.35,-15.85,;-3.01,-16.61,;-1.68,-15.84,;-.34,-16.61,;.99,-15.83,;2.32,-16.61,;2.32,-18.15,;3.65,-18.92,;4.98,-18.15,;6.32,-18.92,;6.31,-20.46,;7.64,-21.23,;8.98,-20.46,;8.97,-18.91,;7.64,-18.15,;.99,-18.91,;-.34,-18.15,;-5.68,-16.62,;-7.09,-16,;-8.12,-17.14,;-7.35,-18.47,;-5.84,-18.15,)| Show InChI InChI=1S/C18H23N3O2/c22-18(16-11-20-21-12-16)19-10-14-6-8-15(9-7-14)13-23-17-4-2-1-3-5-17/h1-5,11-12,14-15H,6-10,13H2,(H,19,22)(H,20,21)/t14-,15+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220601 (CHEMBL400917 | N-benzyl-3-{[(4-hydroxybenzoyl)amin...) Show SMILES Oc1ccc(cc1)C(=O)NCc1cccc(c1)C(=O)NCc1ccccc1 Show InChI InChI=1S/C22H20N2O3/c25-20-11-9-18(10-12-20)21(26)24-15-17-7-4-8-19(13-17)22(27)23-14-16-5-2-1-3-6-16/h1-13,25H,14-15H2,(H,23,27)(H,24,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220597 (CHEMBL398356 | N-(((1s,4s)-4-(2-phenoxyethyl)cyclo...) Show SMILES O=C(NC[C@@H]1CC[C@H](CCOc2ccccc2)CC1)c1ccc2[nH]ncc2c1 |wU:4.3,7.7,(-1.62,4.65,;-1.62,3.11,;-.28,2.35,;1.05,3.12,;2.39,2.36,;2.39,.82,;3.72,.05,;5.05,.82,;6.38,.04,;7.71,.81,;9.05,.04,;10.38,.81,;11.71,.03,;13.05,.8,;13.05,2.34,;11.71,3.11,;10.38,2.34,;5.05,2.36,;3.72,3.13,;-2.95,2.34,;-2.94,.81,;-4.26,.03,;-5.61,.8,;-7.08,.33,;-7.99,1.58,;-7.07,2.83,;-5.6,2.35,;-4.28,3.11,)| Show InChI InChI=1S/C23H27N3O2/c27-23(19-10-11-22-20(14-19)16-25-26-22)24-15-18-8-6-17(7-9-18)12-13-28-21-4-2-1-3-5-21/h1-5,10-11,14,16-18H,6-9,12-13,15H2,(H,24,27)(H,25,26)/t17-,18+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220607 (2-oxo-N-(((1s,4s)-4-(phenoxymethyl)cyclohexyl)meth...) Show SMILES O=C(NC[C@H]1CC[C@@H](COc2ccccc2)CC1)c1ccc2NC(=O)CCc2c1 |wU:4.3,7.7,(-2.62,-24.66,;-2.61,-26.2,;-1.28,-26.97,;.06,-26.19,;1.39,-26.96,;2.72,-26.18,;4.05,-26.96,;4.05,-28.5,;5.38,-29.27,;6.72,-28.5,;8.05,-29.27,;8.04,-30.81,;9.37,-31.58,;10.71,-30.81,;10.71,-29.27,;9.38,-28.5,;2.72,-29.26,;1.39,-28.5,;-3.94,-26.97,;-3.93,-28.5,;-5.26,-29.28,;-6.6,-28.52,;-7.93,-29.3,;-9.27,-28.53,;-10.6,-29.31,;-9.28,-26.99,;-7.94,-26.22,;-6.61,-26.97,;-5.28,-26.2,)| Show InChI InChI=1S/C24H28N2O3/c27-23-13-11-19-14-20(10-12-22(19)26-23)24(28)25-15-17-6-8-18(9-7-17)16-29-21-4-2-1-3-5-21/h1-5,10,12,14,17-18H,6-9,11,13,15-16H2,(H,25,28)(H,26,27)/t17-,18+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220590 (4-hydroxy-N-(((1s,4s)-4-(2-phenoxyethyl)cyclohexyl...) Show SMILES Oc1ccc(cc1)C(=O)NC[C@@H]1CC[C@H](CCOc2ccccc2)CC1 |wU:11.11,14.15,(12.9,-11.25,;14.23,-10.47,;14.23,-8.93,;15.56,-8.16,;16.89,-8.93,;16.9,-10.46,;15.58,-11.24,;18.23,-8.16,;18.22,-6.62,;19.56,-8.92,;20.89,-8.15,;22.23,-8.91,;22.23,-10.45,;23.56,-11.22,;24.89,-10.45,;26.22,-11.23,;27.55,-10.46,;28.89,-11.23,;30.22,-10.46,;31.55,-11.24,;32.89,-10.47,;32.89,-8.93,;31.55,-8.16,;30.22,-8.93,;24.89,-8.91,;23.56,-8.14,)| Show InChI InChI=1S/C22H27NO3/c24-20-12-10-19(11-13-20)22(25)23-16-18-8-6-17(7-9-18)14-15-26-21-4-2-1-3-5-21/h1-5,10-13,17-18,24H,6-9,14-16H2,(H,23,25)/t17-,18+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220600 (CHEMBL398357 | N-(((1s,4s)-4-(phenoxymethyl)cycloh...) Show SMILES O=C(NC[C@H]1CC[C@@H](COc2ccccc2)CC1)c1cc[nH]c1 |wU:4.3,7.7,(-3.78,-5.13,;-3.78,-6.67,;-2.44,-7.44,;-1.11,-6.66,;.23,-7.43,;1.55,-6.65,;2.88,-7.43,;2.88,-8.97,;4.22,-9.74,;5.55,-8.97,;6.88,-9.74,;6.88,-11.28,;8.21,-12.05,;9.54,-11.28,;9.54,-9.74,;8.21,-8.97,;1.55,-9.73,;.23,-8.97,;-5.12,-7.44,;-6.52,-6.82,;-7.55,-7.97,;-6.78,-9.3,;-5.27,-8.97,)| Show InChI InChI=1S/C19H24N2O2/c22-19(17-10-11-20-13-17)21-12-15-6-8-16(9-7-15)14-23-18-4-2-1-3-5-18/h1-5,10-11,13,15-16,20H,6-9,12,14H2,(H,21,22)/t15-,16+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	84	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220609 (3,5-dimethyl-N-(((1s,4s)-4-(2-phenoxyethyl)cyclohe...) Show SMILES Cc1n[nH]c(C)c1C(=O)NC[C@@H]1CC[C@H](CCOc2ccccc2)CC1 |wU:11.11,14.15,(19.66,-44.61,;19.98,-46.12,;18.95,-47.26,;19.73,-48.59,;21.23,-48.27,;22.38,-49.3,;21.39,-46.74,;22.72,-45.96,;22.72,-44.42,;24.06,-46.73,;25.39,-45.96,;26.72,-46.72,;26.72,-48.26,;28.05,-49.02,;29.38,-48.26,;30.72,-49.03,;32.05,-48.26,;33.38,-49.04,;34.72,-48.27,;36.05,-49.04,;37.38,-48.28,;37.39,-46.74,;36.05,-45.96,;34.72,-46.74,;29.38,-46.72,;28.05,-45.94,)| Show InChI InChI=1S/C21H29N3O2/c1-15-20(16(2)24-23-15)21(25)22-14-18-10-8-17(9-11-18)12-13-26-19-6-4-3-5-7-19/h3-7,17-18H,8-14H2,1-2H3,(H,22,25)(H,23,24)/t17-,18+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220596 (3-amino-N-(((1s,4s)-4-(phenoxymethyl)cyclohexyl)me...) Show SMILES Nc1[nH]ncc1C(=O)NC[C@H]1CC[C@@H](COc2ccccc2)CC1 |wU:10.10,13.14,(-6.27,-33.66,;-5.94,-35.16,;-6.97,-36.31,;-6.19,-37.64,;-4.69,-37.31,;-4.53,-35.78,;-3.19,-35.01,;-3.2,-33.47,;-1.86,-35.78,;-.53,-35,;.81,-35.77,;2.14,-34.99,;3.47,-35.77,;3.47,-37.31,;4.8,-38.08,;6.13,-37.31,;7.47,-38.09,;7.46,-39.62,;8.79,-40.39,;10.13,-39.63,;10.12,-38.08,;8.79,-37.31,;2.14,-38.07,;.81,-37.31,)| Show InChI InChI=1S/C18H24N4O2/c19-17-16(11-21-22-17)18(23)20-10-13-6-8-14(9-7-13)12-24-15-4-2-1-3-5-15/h1-5,11,13-14H,6-10,12H2,(H,20,23)(H3,19,21,22)/t13-,14+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220594 (3,5-dimethyl-N-(((1s,4s)-4-(phenoxymethyl)cyclohex...) Show SMILES Cc1n[nH]c(C)c1C(=O)NC[C@H]1CC[C@@H](COc2ccccc2)CC1 |wU:11.11,14.15,(-5.39,-42.57,;-5.07,-44.07,;-6.1,-45.22,;-5.32,-46.55,;-3.82,-46.23,;-2.67,-47.25,;-3.66,-44.7,;-2.32,-43.93,;-2.33,-42.39,;-.99,-44.69,;.34,-43.92,;1.68,-44.68,;3.01,-43.91,;4.34,-44.68,;4.34,-46.22,;5.67,-47,;7.01,-46.23,;8.34,-47,;8.33,-48.54,;9.66,-49.31,;11,-48.54,;11,-46.99,;9.66,-46.23,;3.01,-46.99,;1.68,-46.22,)| Show InChI InChI=1S/C20H27N3O2/c1-14-19(15(2)23-22-14)20(24)21-12-16-8-10-17(11-9-16)13-25-18-6-4-3-5-7-18/h3-7,16-17H,8-13H2,1-2H3,(H,21,24)(H,22,23)/t16-,17+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220604 (CHEMBL249297 | N-(((1s,4s)-4-(phenoxymethyl)cycloh...) Show SMILES O=C(NC[C@H]1CC[C@@H](COc2ccccc2)CC1)c1ccn[nH]1 |wU:4.3,7.7,(-3.28,-24.38,;-3.28,-25.92,;-1.94,-26.69,;-.61,-25.91,;.72,-26.68,;2.05,-25.9,;3.38,-26.68,;3.38,-28.22,;4.71,-28.99,;6.05,-28.22,;7.38,-28.99,;7.37,-30.53,;8.7,-31.3,;10.04,-30.53,;10.04,-28.99,;8.71,-28.22,;2.05,-28.98,;.72,-28.22,;-4.62,-26.69,;-6.03,-26.07,;-7.05,-27.22,;-6.28,-28.55,;-4.77,-28.22,)| Show InChI InChI=1S/C18H23N3O2/c22-18(17-10-11-20-21-17)19-12-14-6-8-15(9-7-14)13-23-16-4-2-1-3-5-16/h1-5,10-11,14-15H,6-9,12-13H2,(H,19,22)(H,20,21)/t14-,15+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220605 (6-oxo-N-(((1s,4s)-4-(phenoxymethyl)cyclohexyl)meth...) Show SMILES O=C(NC[C@H]1CC[C@@H](COc2ccccc2)CC1)C1NNC(=O)C=C1 |w:18.19,wU:4.3,7.7,c:25,(-3.75,-42.93,;-3.75,-44.47,;-2.41,-45.24,;-1.08,-44.46,;.26,-45.23,;1.59,-44.45,;2.91,-45.23,;2.91,-46.77,;4.25,-47.54,;5.58,-46.77,;6.91,-47.54,;6.91,-49.08,;8.24,-49.85,;9.57,-49.08,;9.57,-47.54,;8.24,-46.77,;1.59,-47.53,;.26,-46.77,;-5.08,-45.25,;-5.07,-46.79,;-6.41,-47.56,;-7.75,-46.79,;-9.08,-47.56,;-7.74,-45.25,;-6.42,-44.48,)| Show InChI InChI=1S/C19H25N3O3/c23-18-11-10-17(21-22-18)19(24)20-12-14-6-8-15(9-7-14)13-25-16-4-2-1-3-5-16/h1-5,10-11,14-15,17,21H,6-9,12-13H2,(H,20,24)(H,22,23)/t14-,15+,17?	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Glutamate receptor ionotropic, NMDA 2B (Rattus norvegicus (Rat))	BDBM50220593 (6-hydroxy-N-(((1s,4s)-4-(phenoxymethyl)cyclohexyl)...) Show SMILES O=C(NC[C@H]1CC[C@@H](COc2ccccc2)CC1)c1ccc(=O)[nH]n1 |wU:4.3,7.7,(-3.93,-34.59,;-3.93,-36.13,;-2.59,-36.89,;-1.26,-36.12,;.08,-36.89,;1.41,-36.11,;2.74,-36.89,;2.74,-38.43,;4.07,-39.2,;5.4,-38.43,;6.74,-39.2,;6.73,-40.74,;8.06,-41.51,;9.4,-40.74,;9.39,-39.19,;8.06,-38.43,;1.41,-39.19,;.08,-38.43,;-5.26,-36.9,;-6.59,-36.13,;-7.92,-36.9,;-7.92,-38.44,;-9.25,-39.22,;-6.57,-39.21,;-5.25,-38.43,)| Show InChI InChI=1S/C19H23N3O3/c23-18-11-10-17(21-22-18)19(24)20-12-14-6-8-15(9-7-14)13-25-16-4-2-1-3-5-16/h1-5,10-11,14-15H,6-9,12-13H2,(H,20,24)(H,22,23)/t14-,15+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Global Research & Development Curated by ChEMBL					Assay Description Displacement of [3H]racemic CP101606 from rat NR2B receptor in P2 membrane				Bioorg Med Chem Lett 17: 5537-42 (2007) Article DOI: 10.1016/j.bmcl.2007.08.033 BindingDB Entry DOI: 10.7270/Q2M908D0
					More data for this Ligand-Target Pair
Multidrug and toxin extrusion protein 1 (Mus musculus)	BDBM18512 (5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	145	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN Center for Life Science Technologies Curated by ChEMBL					Assay Description Inhibition of mouse Mate1 transfected in HEK293 cells assessed as uptake of [14C]-TEA preincubated for 15 mins by liquid scintillation counting analy...				Bioorg Med Chem 21: 7584-90 (2013) Article DOI: 10.1016/j.bmc.2013.10.041 BindingDB Entry DOI: 10.7270/Q2CN75C7
					More data for this Ligand-Target Pair
Solute carrier family 22 member 1 (Mus musculus)	BDBM18512 (5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine |...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
RIKEN Center for Life Science Technologies Curated by ChEMBL					Assay Description Inhibition of mouse Oct1 transfected in HEK293 cells assessed as uptake of [14C]-TEA preincubated for 15 mins by liquid scintillation counting analys...				Bioorg Med Chem 21: 7584-90 (2013) Article DOI: 10.1016/j.bmc.2013.10.041 BindingDB Entry DOI: 10.7270/Q2CN75C7
					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/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 (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))	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
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 [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))	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))	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 (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 (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))	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 [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))	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))	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
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))	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))	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))	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

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