Compile Data Set for Download or QSAR

Found 231 hits with Last Name = 'huby' and Initial = 'n'   

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
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041293 (1-(8-Methyl-3-naphthalen-2-yl-8-aza-bicyclo[3.2.1]...) Show SMILES CCC(=O)C1C2CCC(CC1c1ccc3ccccc3c1)N2C |THB:22:21:4.10.9:6.7,11:10:21:6.7,2:4:21:6.7| Show InChI InChI=1S/C21H25NO/c1-3-20(23)21-18(13-17-10-11-19(21)22(17)2)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-19,21H,3,10-11,13H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.121	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041293 (1-(8-Methyl-3-naphthalen-2-yl-8-aza-bicyclo[3.2.1]...) Show SMILES CCC(=O)C1C2CCC(CC1c1ccc3ccccc3c1)N2C |THB:22:21:4.10.9:6.7,11:10:21:6.7,2:4:21:6.7| Show InChI InChI=1S/C21H25NO/c1-3-20(23)21-18(13-17-10-11-19(21)22(17)2)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-19,21H,3,10-11,13H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.394	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041304 (1-(8-Methyl-3-naphthalen-2-yl-8-aza-bicyclo[3.2.1]...) Show SMILES CN1C2CCC1C(C(C2)c1ccc2ccccc2c1)C(C)=O |TLB:9:7:1:4.3,19:6:1:4.3,THB:0:1:6.7.8:4.3| Show InChI InChI=1S/C20H23NO/c1-13(22)20-18(12-17-9-10-19(20)21(17)2)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,17-20H,9-10,12H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041294 (1-(3-Biphenyl-4-yl-8-methyl-8-aza-bicyclo[3.2.1]oc...) Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(cc1)-c1ccccc1)N2C |THB:24:23:4.10.9:6.7,2:4:23:6.7,11:10:23:6.7| Show InChI InChI=1S/C23H27NO/c1-3-22(25)23-20(15-19-13-14-21(23)24(19)2)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19-21,23H,3,13-15H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041300 (1-(8-Methyl-3-naphthalen-1-yl-8-aza-bicyclo[3.2.1]...) Show SMILES CCC(=O)C1C2CCC(CC1c1cccc3ccccc13)N2C |THB:11:10:21:6.7,2:4:21:6.7,22:21:10.4.9:6.7| Show InChI InChI=1S/C21H25NO/c1-3-20(23)21-18(13-15-11-12-19(21)22(15)2)17-10-6-8-14-7-4-5-9-16(14)17/h4-10,15,18-19,21H,3,11-13H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	21	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041298 (1-(8-Methyl-3-naphthalen-1-yl-8-aza-bicyclo[3.2.1]...) Show SMILES CN1C2CCC1C(C(C2)c1cccc2ccccc12)C(C)=O |TLB:9:7:1:4.3,19:6:1:4.3,THB:0:1:7.6.8:4.3| Show InChI InChI=1S/C20H23NO/c1-13(22)20-18(12-15-10-11-19(20)21(15)2)17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,18-20H,10-12H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	26	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041303 (1-[3-(4-Isopropyl-phenyl)-8-methyl-8-aza-bicyclo[3...) Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(cc1)C(C)C)N2C |THB:21:20:4.10.9:6.7,2:4:20:6.7,11:10:20:6.7| Show InChI InChI=1S/C20H29NO/c1-5-19(22)20-17(12-16-10-11-18(20)21(16)4)15-8-6-14(7-9-15)13(2)3/h6-9,13,16-18,20H,5,10-12H2,1-4H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	36	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041307 (1-[3-(4-Ethyl-phenyl)-8-methyl-8-aza-bicyclo[3.2.1...) Show SMILES CCc1ccc(cc1)C1CC2CCC(C1C(C)=O)N2C |THB:15:14:18:12.11,5:8:18:12.11,19:18:14.8.9:12.11| Show InChI InChI=1S/C18H25NO/c1-4-13-5-7-14(8-6-13)16-11-15-9-10-17(19(15)3)18(16)12(2)20/h5-8,15-18H,4,9-11H2,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	78	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041299 (1-(8-Methyl-3-p-tolyl-8-aza-bicyclo[3.2.1]oct-2-yl...) Show SMILES CN1C2CCC1C(C(C2)c1ccc(C)cc1)C(C)=O |TLB:16:6:1:4.3,9:7:1:4.3,THB:0:1:6.7.8:4.3| Show InChI InChI=1S/C17H23NO/c1-11-4-6-13(7-5-11)15-10-14-8-9-16(18(14)3)17(15)12(2)19/h4-7,14-17H,8-10H2,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	122	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041296 (1-(8-Methyl-3-p-tolyl-8-aza-bicyclo[3.2.1]oct-2-yl...) Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2C |THB:2:4:18:6.7,11:10:18:6.7,19:18:4.10.9:6.7| Show InChI InChI=1S/C18H25NO/c1-4-17(20)18-15(13-7-5-12(2)6-8-13)11-14-9-10-16(18)19(14)3/h5-8,14-16,18H,4,9-11H2,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	131	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041296 (1-(8-Methyl-3-p-tolyl-8-aza-bicyclo[3.2.1]oct-2-yl...) Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2C |THB:2:4:18:6.7,11:10:18:6.7,19:18:4.10.9:6.7| Show InChI InChI=1S/C18H25NO/c1-4-17(20)18-15(13-7-5-12(2)6-8-13)11-14-9-10-16(18)19(14)3/h5-8,14-16,18H,4,9-11H2,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	131	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041306 (1-[3-(4-Fluoro-phenyl)-8-methyl-8-aza-bicyclo[3.2....) Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(F)cc1)N2C |THB:2:4:18:6.7,11:10:18:6.7,19:18:4.10.9:6.7| Show InChI InChI=1S/C17H22FNO/c1-3-16(20)17-14(11-4-6-12(18)7-5-11)10-13-8-9-15(17)19(13)2/h4-7,13-15,17H,3,8-10H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	630	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041295 (1-[3-(4-Fluoro-phenyl)-8-methyl-8-aza-bicyclo[3.2....) Show SMILES CN1C2CCC1C(C(C2)c1ccc(F)cc1)C(C)=O |TLB:16:6:1:4.3,9:7:1:4.3,THB:0:1:6.7.8:4.3| Show InChI InChI=1S/C16H20FNO/c1-10(19)16-14(11-3-5-12(17)6-4-11)9-13-7-8-15(16)18(13)2/h3-6,13-16H,7-9H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	857	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041297 (1-(8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-yl)...) Show SMILES CCC(=O)C1C2CCC(CC1c1ccccc1)N2C |THB:2:4:17:6.7,11:10:17:6.7,18:17:4.10.9:6.7| Show InChI InChI=1S/C17H23NO/c1-3-16(19)17-14(12-7-5-4-6-8-12)11-13-9-10-15(17)18(13)2/h4-8,13-15,17H,3,9-11H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041302 (1-(8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-yl)...) Show SMILES CN1C2CCC1C(C(C2)c1ccccc1)C(C)=O |TLB:15:6:1:4.3,9:7:1:4.3,THB:0:1:6.7.8:4.3| Show InChI InChI=1S/C16H21NO/c1-11(18)16-14(12-6-4-3-5-7-12)10-13-8-9-15(16)17(13)2/h3-7,13-16H,8-10H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	1.36E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041310 (1-[3-(4-tert-Butyl-phenyl)-8-methyl-8-aza-bicyclo[...) Show SMILES CCC(=O)C1C2CCC(CC1c1ccc(cc1)C(C)(C)C)N2C |THB:22:21:4.10.9:6.7,2:4:21:6.7,11:10:21:6.7| Show InChI InChI=1S/C21H31NO/c1-6-19(23)20-17(13-16-11-12-18(20)22(16)5)14-7-9-15(10-8-14)21(2,3)4/h7-10,16-18,20H,6,11-13H2,1-5H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.77E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041309 (1-(3-Ethyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-...) Show SMILES CCC1CC2CCC(C1C(=O)CC)N2C |THB:9:8:13:6.5,14:13:8.2.3:6.5,1:2:13:6.5| Show InChI InChI=1S/C13H23NO/c1-4-9-8-10-6-7-11(14(10)3)13(9)12(15)5-2/h9-11,13H,4-8H2,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041305 (1-(8-Methyl-3-o-tolyl-8-aza-bicyclo[3.2.1]oct-2-yl...) Show SMILES CCC(=O)C1C2CCC(CC1c1ccccc1C)N2C |THB:11:10:18:6.7,2:4:18:6.7,19:18:4.10.9:6.7| Show InChI InChI=1S/C18H25NO/c1-4-17(20)18-15(14-8-6-5-7-12(14)2)11-13-9-10-16(18)19(13)3/h5-8,13,15-16,18H,4,9-11H2,1-3H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent serotonin transporter (Rattus norvegicus (rat))	BDBM50041301 (1-(3-Cyclohexyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2...) Show SMILES CCC(=O)C1C2CCC(CC1C1CCCCC1)N2C |THB:2:4:17:6.7,11:10:17:6.7,18:17:4.10.9:6.7| Show InChI InChI=1S/C17H29NO/c1-3-16(19)17-14(12-7-5-4-6-8-12)11-13-9-10-15(17)18(13)2/h12-15,17H,3-11H2,1-2H3	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50041293 (1-(8-Methyl-3-naphthalen-2-yl-8-aza-bicyclo[3.2.1]...) Show SMILES CCC(=O)C1C2CCC(CC1c1ccc3ccccc3c1)N2C |THB:22:21:4.10.9:6.7,11:10:21:6.7,2:4:21:6.7| Show InChI InChI=1S/C21H25NO/c1-3-20(23)21-18(13-17-10-11-19(21)22(17)2)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-19,21H,3,10-11,13H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.0430	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117037 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES CNC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N4O5/c1-29-25(37)30-14-13-26(11-2-3-12-26)24(36)32-20(23(34)35)15-16-7-9-17(10-8-16)31-22(33)21-18(27)5-4-6-19(21)28/h4-10,20H,2-3,11-15H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H2,29,30,37)/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117004 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES CS(=O)(=O)CCCCC1(CCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N2O6S/c1-37(35,36)15-3-2-12-26(13-5-14-26)25(34)30-21(24(32)33)16-17-8-10-18(11-9-17)29-23(31)22-19(27)6-4-7-20(22)28/h4,6-11,21H,2-3,5,12-16H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50041293 (1-(8-Methyl-3-naphthalen-2-yl-8-aza-bicyclo[3.2.1]...) Show SMILES CCC(=O)C1C2CCC(CC1c1ccc3ccccc3c1)N2C |THB:22:21:4.10.9:6.7,11:10:21:6.7,2:4:21:6.7| Show InChI InChI=1S/C21H25NO/c1-3-20(23)21-18(13-17-10-11-19(21)22(17)2)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-19,21H,3,10-11,13H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.115	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117041 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES CNC(=S)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N4O4S/c1-29-25(37)30-14-13-26(11-2-3-12-26)24(36)32-20(23(34)35)15-16-7-9-17(10-8-16)31-22(33)21-18(27)5-4-6-19(21)28/h4-10,20H,2-3,11-15H2,1H3,(H,31,33)(H,32,36)(H,34,35)(H2,29,30,37)/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117036 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES CS(=O)(=O)CCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N2O6S/c1-38(36,37)16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117016 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES CS(=O)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N2O5S/c1-35(34)14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-,35?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117026 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES COCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N2O5/c1-34-14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.260	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Sodium-dependent dopamine transporter (Rattus norvegicus (rat))	BDBM50041304 (1-(8-Methyl-3-naphthalen-2-yl-8-aza-bicyclo[3.2.1]...) Show SMILES CN1C2CCC1C(C(C2)c1ccc2ccccc2c1)C(C)=O |TLB:9:7:1:4.3,19:6:1:4.3,THB:0:1:6.7.8:4.3| Show InChI InChI=1S/C20H23NO/c1-13(22)20-18(12-17-9-10-19(20)21(17)2)16-8-7-14-5-3-4-6-15(14)11-16/h3-8,11,17-20H,9-10,12H2,1-2H3	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.280	n/a	n/a	n/a	n/a	n/a	n/a
Wake Forest University Curated by ChEMBL					Assay Description Inhibition of [125I]RTI-55 binding to dopamine transport sites in rat striatal membranes.				J Med Chem 37: 1262-8 (1994) BindingDB Entry DOI: 10.7270/Q2TH8NBM
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50116998 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES CSCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N2O4S/c1-34-14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.290	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of Very late antigen 4/vascular cell adhesion molecule 1 interaction in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117011 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES COCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C27H32Cl2N2O5/c1-36-16-5-4-15-27(13-2-3-14-27)26(35)31-22(25(33)34)17-18-9-11-19(12-10-18)30-24(32)23-20(28)7-6-8-21(23)29/h6-12,22H,2-5,13-17H2,1H3,(H,30,32)(H,31,35)(H,33,34)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.320	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117028 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES CS(=O)(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H29Cl2N3O6S/c1-37(35,36)28-14-13-25(11-2-3-12-25)24(34)30-20(23(32)33)15-16-7-9-17(10-8-16)29-22(31)21-18(26)5-4-6-19(21)27/h4-10,20,28H,2-3,11-15H2,1H3,(H,29,31)(H,30,34)(H,32,33)/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.330	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117006 ((S)-2-{[1-(2-Acetylamino-ethyl)-cyclopentanecarbon...) Show SMILES CC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H29Cl2N3O5/c1-16(32)29-14-13-26(11-2-3-12-26)25(36)31-21(24(34)35)15-17-7-9-18(10-8-17)30-23(33)22-19(27)5-4-6-20(22)28/h4-10,21H,2-3,11-15H2,1H3,(H,29,32)(H,30,33)(H,31,36)(H,34,35)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087594 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H25Cl2N3O5/c29-20-7-4-8-21(30)25(20)27(36)31-19-11-9-17(10-12-19)15-22(28(37)38)32-26(35)23-13-14-24(34)33(23)16-18-5-2-1-3-6-18/h1-12,22-23H,13-16H2,(H,31,36)(H,32,35)(H,37,38)/t22-,23?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117031 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES Cn1nnnc1-c1cccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)c1 Show InChI InChI=1S/C31H30Cl2N6O4/c1-39-27(36-37-38-39)21-7-4-6-20(16-21)18-31(14-2-3-15-31)30(43)35-25(29(41)42)17-19-10-12-22(13-11-19)34-28(40)26-23(32)8-5-9-24(26)33/h4-13,16,25H,2-3,14-15,17-18H2,1H3,(H,34,40)(H,35,43)(H,41,42)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117000 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES Cn1nnnc1-c1ccc(CC2(CCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C30H28Cl2N6O4/c1-38-26(35-36-37-38)20-10-6-19(7-11-20)17-30(14-3-15-30)29(42)34-24(28(40)41)16-18-8-12-21(13-9-18)33-27(39)25-22(31)4-2-5-23(25)32/h2,4-13,24H,3,14-17H2,1H3,(H,33,39)(H,34,42)(H,40,41)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.420	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117007 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES NC(=O)NCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N4O5/c26-17-4-3-5-18(27)20(17)21(32)30-16-8-6-15(7-9-16)14-19(22(33)34)31-23(35)25(10-1-2-11-25)12-13-29-24(28)36/h3-9,19H,1-2,10-14H2,(H,30,32)(H,31,35)(H,33,34)(H3,28,29,36)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.460	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117034 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES Cn1nnnc1-c1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C31H30Cl2N6O4/c1-39-27(36-37-38-39)21-11-7-20(8-12-21)18-31(15-2-3-16-31)30(43)35-25(29(41)42)17-19-9-13-22(14-10-19)34-28(40)26-23(32)5-4-6-24(26)33/h4-14,25H,2-3,15-18H2,1H3,(H,34,40)(H,35,43)(H,41,42)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.470	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117017 ((S)-2-{[1-(4-Cyano-benzyl)-cyclopentanecarbonyl]-a...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(Cc2ccc(cc2)C#N)CCCC1 Show InChI InChI=1S/C30H27Cl2N3O4/c31-23-4-3-5-24(32)26(23)27(36)34-22-12-10-19(11-13-22)16-25(28(37)38)35-29(39)30(14-1-2-15-30)17-20-6-8-21(18-33)9-7-20/h3-13,25H,1-2,14-17H2,(H,34,36)(H,35,39)(H,37,38)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117042 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES OCCCCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C26H30Cl2N2O5/c27-19-6-5-7-20(28)22(19)23(32)29-18-10-8-17(9-11-18)16-21(24(33)34)30-25(35)26(12-1-2-13-26)14-3-4-15-31/h5-11,21,31H,1-4,12-16H2,(H,29,32)(H,30,35)(H,33,34)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117015 ((S)-2-{[1-(4-Cyano-butyl)-cyclopentanecarbonyl]-am...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCCCC#N)CCCC1 Show InChI InChI=1S/C27H29Cl2N3O4/c28-20-7-6-8-21(29)23(20)24(33)31-19-11-9-18(10-12-19)17-22(25(34)35)32-26(36)27(14-3-4-15-27)13-2-1-5-16-30/h6-12,22H,1-5,13-15,17H2,(H,31,33)(H,32,36)(H,34,35)/t22-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.520	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117023 ((S)-2-{[1-(2-Azido-ethyl)-cyclopentanecarbonyl]-am...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCN=[N+]=[N-])CCCC1 Show InChI InChI=1S/C24H25Cl2N5O4/c25-17-4-3-5-18(26)20(17)21(32)29-16-8-6-15(7-9-16)14-19(22(33)34)30-23(35)24(10-1-2-11-24)12-13-28-31-27/h3-9,19H,1-2,10-14H2,(H,29,32)(H,30,35)(H,33,34)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.530	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117022 ((S)-2-[(1-But-3-enyl-cyclopentanecarbonyl)-amino]-...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCC=C)CCCC1 Show InChI InChI=1S/C26H28Cl2N2O4/c1-2-3-13-26(14-4-5-15-26)25(34)30-21(24(32)33)16-17-9-11-18(12-10-17)29-23(31)22-19(27)7-6-8-20(22)28/h2,6-12,21H,1,3-5,13-16H2,(H,29,31)(H,30,34)(H,32,33)/t21-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.550	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117038 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES COc1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C30H30Cl2N2O5/c1-39-22-13-9-20(10-14-22)18-30(15-2-3-16-30)29(38)34-25(28(36)37)17-19-7-11-21(12-8-19)33-27(35)26-23(31)5-4-6-24(26)32/h4-14,25H,2-3,15-18H2,1H3,(H,33,35)(H,34,38)(H,36,37)/t25-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117005 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES COCCC1(CCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C24H26Cl2N2O5/c1-33-13-12-24(10-3-11-24)23(32)28-19(22(30)31)14-15-6-8-16(9-7-15)27-21(29)20-17(25)4-2-5-18(20)26/h2,4-9,19H,3,10-14H2,1H3,(H,27,29)(H,28,32)(H,30,31)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.610	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117029 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-({1...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)C(F)(F)F)CCCC1 Show InChI InChI=1S/C26H26Cl2F3N3O5/c27-17-4-3-5-18(28)20(17)21(35)33-16-8-6-15(7-9-16)14-19(22(36)37)34-23(38)25(10-1-2-11-25)12-13-32-24(39)26(29,30)31/h3-9,19H,1-2,10-14H2,(H,32,39)(H,33,35)(H,34,38)(H,36,37)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.640	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087612 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES Cc1ccc(c(c1)C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O Show InChI InChI=1S/C29H28N4O7/c1-18-7-12-24(33(39)40)22(15-18)27(35)30-21-10-8-19(9-11-21)16-23(29(37)38)31-28(36)25-13-14-26(34)32(25)17-20-5-3-2-4-6-20/h2-12,15,23,25H,13-14,16-17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,25?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087620 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(F)cc2C(F)(F)F)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C29H25F4N3O5/c30-19-8-11-21(22(15-19)29(31,32)33)26(38)34-20-9-6-17(7-10-20)14-23(28(40)41)35-27(39)24-12-13-25(37)36(24)16-18-4-2-1-3-5-18/h1-11,15,23-24H,12-14,16H2,(H,34,38)(H,35,39)(H,40,41)/t23-,24?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.75	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117024 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES CS(=O)(=O)CCC1(CCCC1)C(=O)N[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(O)=O Show InChI InChI=1S/C25H28Cl2N2O6S/c1-36(34,35)14-13-25(11-2-3-12-25)24(33)29-20(23(31)32)15-16-7-9-17(10-8-16)28-22(30)21-18(26)5-4-6-19(21)27/h4-10,20H,2-3,11-15H2,1H3,(H,28,30)(H,29,33)(H,31,32)/t20-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in Ramos				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50117008 ((S)-3-[4-(2,6-Dichloro-benzoylamino)-phenyl]-2-{[1...) Show SMILES COc1ccc(CC2(CCCC2)C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(O)=O)cc1OC Show InChI InChI=1S/C31H32Cl2N2O6/c1-40-25-13-10-20(17-26(25)41-2)18-31(14-3-4-15-31)30(39)35-24(29(37)38)16-19-8-11-21(12-9-19)34-28(36)27-22(32)6-5-7-23(27)33/h5-13,17,24H,3-4,14-16,18H2,1-2H3,(H,34,36)(H,35,39)(H,37,38)/t24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory binding concentration determined against VCAM/VLA-4 in ELISA				Bioorg Med Chem Lett 12: 2475-8 (2002) BindingDB Entry DOI: 10.7270/Q2251HH8
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087599 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES COc1ccc(cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O Show InChI InChI=1S/C29H28N4O8/c1-41-25-13-11-21(33(39)40)16-22(25)27(35)30-20-9-7-18(8-10-20)15-23(29(37)38)31-28(36)24-12-14-26(34)32(24)17-19-5-3-2-4-6-19/h2-11,13,16,23-24H,12,14-15,17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,24?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.820	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of human VCAM and Ramos cell VLA-4 interaction				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair

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