Compile Data Set for Download or QSAR

Found 31 hits Enz. Inhib. hit(s) with all data for entry = 50011734   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109899 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES CCOc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C22H24Cl2N2O6S/c1-2-32-17-7-5-14(6-8-17)19(13-21(27)28)25-22(29)20-4-3-9-26(20)33(30,31)18-11-15(23)10-16(24)12-18/h5-8,10-12,19-20H,2-4,9,13H2,1H3,(H,25,29)(H,27,28)/t19-,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.270	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109908 ((R)-3-(4-Cyclopropoxy-phenyl)-3-{[(S)-1-(3,5-dichl...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC2CC2)cc1 Show InChI InChI=1S/C22H22Cl2N2O6S/c23-14-9-15(24)11-18(10-14)33(30,31)26-8-7-20(26)22(29)25-19(12-21(27)28)13-1-3-16(4-2-13)32-17-5-6-17/h1-4,9-11,17,19-20H,5-8,12H2,(H,25,29)(H,27,28)/t19-,20+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.310	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109917 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES COc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H20Cl2N2O6S/c1-30-15-4-2-12(3-5-15)17(11-19(25)26)23-20(27)18-6-7-24(18)31(28,29)16-9-13(21)8-14(22)10-16/h2-5,8-10,17-18H,6-7,11H2,1H3,(H,23,27)(H,25,26)/t17-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109917 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES COc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H20Cl2N2O6S/c1-30-15-4-2-12(3-5-15)17(11-19(25)26)23-20(27)18-6-7-24(18)31(28,29)16-9-13(21)8-14(22)10-16/h2-5,8-10,17-18H,6-7,11H2,1H3,(H,23,27)(H,25,26)/t17-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109897 ((R)-3-(4-Cyclopentyloxy-phenyl)-3-{[(S)-1-(3,5-dic...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC2CCCC2)cc1 Show InChI InChI=1S/C24H26Cl2N2O6S/c25-16-11-17(26)13-20(12-16)35(32,33)28-10-9-22(28)24(31)27-21(14-23(29)30)15-5-7-19(8-6-15)34-18-3-1-2-4-18/h5-8,11-13,18,21-22H,1-4,9-10,14H2,(H,27,31)(H,29,30)/t21-,22+/m1/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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of [125I]VCAM-Ig binding to alpha4-beta1 (VLA-4) of human RPMI-8866 cells				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109910 ((R)-3-(4-tert-Butoxy-phenyl)-3-{[(S)-1-(3,5-dichlo...) Show SMILES CC(C)(C)Oc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C24H28Cl2N2O6S/c1-24(2,3)34-18-8-6-15(7-9-18)20(14-22(29)30)27-23(31)21-5-4-10-28(21)35(32,33)19-12-16(25)11-17(26)13-19/h6-9,11-13,20-21H,4-5,10,14H2,1-3H3,(H,27,31)(H,29,30)/t20-,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.530	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109896 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES CS(=O)(=O)c1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C21H22Cl2N2O7S2/c1-33(29,30)16-6-4-13(5-7-16)18(12-20(26)27)24-21(28)19-3-2-8-25(19)34(31,32)17-10-14(22)9-15(23)11-17/h4-7,9-11,18-19H,2-3,8,12H2,1H3,(H,24,28)(H,26,27)/t18-,19+/m1/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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109902 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OCF)cc1 Show InChI InChI=1S/C20H19Cl2FN2O6S/c21-13-7-14(22)9-16(8-13)32(29,30)25-6-5-18(25)20(28)24-17(10-19(26)27)12-1-3-15(4-2-12)31-11-23/h1-4,7-9,17-18H,5-6,10-11H2,(H,24,28)(H,26,27)/t17-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.720	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109895 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(O)cc1 Show InChI InChI=1S/C20H20Cl2N2O6S/c21-13-8-14(22)10-16(9-13)31(29,30)24-7-1-2-18(24)20(28)23-17(11-19(26)27)12-3-5-15(25)6-4-12/h3-6,8-10,17-18,25H,1-2,7,11H2,(H,23,28)(H,26,27)/t17-,18+/m1/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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109903 ((R)-3-(4-Cyclopropoxy-phenyl)-3-{[(S)-1-(3,5-dichl...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC2CC2)cc1 Show InChI InChI=1S/C23H24Cl2N2O6S/c24-15-10-16(25)12-19(11-15)34(31,32)27-9-1-2-21(27)23(30)26-20(13-22(28)29)14-3-5-17(6-4-14)33-18-7-8-18/h3-6,10-12,18,20-21H,1-2,7-9,13H2,(H,26,30)(H,28,29)/t20-,21+/m1/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	0.850	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109905 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC(F)F)cc1 Show InChI InChI=1S/C20H18Cl2F2N2O6S/c21-12-7-13(22)9-15(8-12)33(30,31)26-6-5-17(26)19(29)25-16(10-18(27)28)11-1-3-14(4-2-11)32-20(23)24/h1-4,7-9,16-17,20H,5-6,10H2,(H,25,29)(H,27,28)/t16-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109912 ((S)-2-((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidi...) Show SMILES OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C20H20Cl2N2O5S/c21-14-10-15(22)12-16(11-14)30(28,29)24-8-4-7-18(24)19(25)23-17(20(26)27)9-13-5-2-1-3-6-13/h1-3,5-6,10-12,17-18H,4,7-9H2,(H,23,25)(H,26,27)/t17-,18-/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	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109909 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OCC(F)(F)F)cc1 Show InChI InChI=1S/C21H19Cl2F3N2O6S/c22-13-7-14(23)9-16(8-13)35(32,33)28-6-5-18(28)20(31)27-17(10-19(29)30)12-1-3-15(4-2-12)34-11-21(24,25)26/h1-4,7-9,17-18H,5-6,10-11H2,(H,27,31)(H,29,30)/t17-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109911 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...) Show SMILES COc1ccc(cc1)[C@@H](CC(O)=O)NC(=O)[C@]1(C)CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C21H22Cl2N2O6S/c1-21(7-8-25(21)32(29,30)17-10-14(22)9-15(23)11-17)20(28)24-18(12-19(26)27)13-3-5-16(31-2)6-4-13/h3-6,9-11,18H,7-8,12H2,1-2H3,(H,24,28)(H,26,27)/t18-,21+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109920 ((R)-3-(4-Bromo-phenyl)-3-{[(S)-1-(3,5-dichloro-ben...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1 Show InChI InChI=1S/C19H17BrCl2N2O5S/c20-12-3-1-11(2-4-12)16(10-18(25)26)23-19(27)17-5-6-24(17)30(28,29)15-8-13(21)7-14(22)9-15/h1-4,7-9,16-17H,5-6,10H2,(H,23,27)(H,25,26)/t16-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109904 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1 Show InChI InChI=1S/C19H18Cl2N2O5S/c20-13-8-14(21)10-15(9-13)29(27,28)23-7-6-17(23)19(26)22-16(11-18(24)25)12-4-2-1-3-5-12/h1-5,8-10,16-17H,6-7,11H2,(H,22,26)(H,24,25)/t16-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109913 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1 Show InChI InChI=1S/C20H20Cl2N2O5S/c21-14-9-15(22)11-16(10-14)30(28,29)24-8-4-7-18(24)20(27)23-17(12-19(25)26)13-5-2-1-3-6-13/h1-3,5-6,9-11,17-18H,4,7-8,12H2,(H,23,27)(H,25,26)/t17-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109915 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(OC(F)(F)F)cc1 Show InChI InChI=1S/C21H19Cl2F3N2O6S/c22-13-8-14(23)10-16(9-13)35(32,33)28-7-1-2-18(28)20(31)27-17(11-19(29)30)12-3-5-15(6-4-12)34-21(24,25)26/h3-6,8-10,17-18H,1-2,7,11H2,(H,27,31)(H,29,30)/t17-,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109893 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES COc1ccc(cn1)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C19H19Cl2N3O6S/c1-30-17-3-2-11(10-22-17)15(9-18(25)26)23-19(27)16-4-5-24(16)31(28,29)14-7-12(20)6-13(21)8-14/h2-3,6-8,10,15-16H,4-5,9H2,1H3,(H,23,27)(H,25,26)/t15-,16+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109900 ((S)-3-Benzo[1,3]dioxol-5-yl-3-{(S)-4-methyl-2-[4-(...) Show SMILES CC(C)C[C@H](NCc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@@H](CC(O)=O)c1ccc2OCOc2c1 Show InChI InChI=1S/C31H36N4O6/c1-19(2)14-26(30(38)34-25(16-29(36)37)22-10-13-27-28(15-22)41-18-40-27)32-17-21-8-11-23(12-9-21)33-31(39)35-24-7-5-4-6-20(24)3/h4-13,15,19,25-26,32H,14,16-18H2,1-3H3,(H,34,38)(H,36,37)(H2,33,35,39)/t25-,26-/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	3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109898 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(Oc2ccccc2)cc1 Show InChI InChI=1S/C25H22Cl2N2O6S/c26-17-12-18(27)14-21(13-17)36(33,34)29-11-10-23(29)25(32)28-22(15-24(30)31)16-6-8-20(9-7-16)35-19-4-2-1-3-5-19/h1-9,12-14,22-23H,10-11,15H2,(H,28,32)(H,30,31)/t22-,23+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109918 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(F)cc1 Show InChI InChI=1S/C19H17Cl2FN2O5S/c20-12-7-13(21)9-15(8-12)30(28,29)24-6-5-17(24)19(27)23-16(10-18(25)26)11-1-3-14(22)4-2-11/h1-4,7-9,16-17H,5-6,10H2,(H,23,27)(H,25,26)/t16-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109906 ((R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES CC(C)[C@@H](CC(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C17H22Cl2N2O5S/c1-10(2)14(9-16(22)23)20-17(24)15-4-3-5-21(15)27(25,26)13-7-11(18)6-12(19)8-13/h6-8,10,14-15H,3-5,9H2,1-2H3,(H,20,24)(H,22,23)/t14-,15+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109901 ((R)-3-(4-Chloro-3-fluoro-phenyl)-3-{[(S)-1-(3,5-di...) Show SMILES OC(=O)C[C@@H](NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccc(Cl)c(F)c1 Show InChI InChI=1S/C19H16Cl3FN2O5S/c20-11-6-12(21)8-13(7-11)31(29,30)25-4-3-17(25)19(28)24-16(9-18(26)27)10-1-2-14(22)15(23)5-10/h1-2,5-8,16-17H,3-4,9H2,(H,24,28)(H,26,27)/t16-,17+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109907 ((E)-(R)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-p...) Show SMILES C\C=C\[C@@H](CC(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C17H20Cl2N2O5S/c1-2-4-13(10-16(22)23)20-17(24)15-5-3-6-21(15)27(25,26)14-8-11(18)7-12(19)9-14/h2,4,7-9,13,15H,3,5-6,10H2,1H3,(H,20,24)(H,22,23)/b4-2+/t13-,15-/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	13	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109894 ((S)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES OC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C21H22Cl2N2O5S/c22-15-10-16(23)12-18(11-15)31(29,30)25-8-4-7-19(25)21(28)24-17(13-20(26)27)9-14-5-2-1-3-6-14/h1-3,5-6,10-12,17,19H,4,7-9,13H2,(H,24,28)(H,26,27)/t17-,19-/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	22	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109921 ((S)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES COc1ccc(cc1)[C@](C)(CC(O)=O)NC(=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C21H22Cl2N2O6S/c1-21(12-19(26)27,13-3-5-16(31-2)6-4-13)24-20(28)18-7-8-25(18)32(29,30)17-10-14(22)9-15(23)11-17/h3-6,9-11,18H,7-8,12H2,1-2H3,(H,24,28)(H,26,27)/t18-,21-/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	26	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50105400 ((S)-2-{[(S)-2-(3,4-Dimethoxy-benzenesulfonyl)-1,2,...) Show SMILES CCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OC)c(OC)c1)C(O)=O Show InChI InChI=1S/C24H30N2O7S/c1-4-5-10-19(24(28)29)25-23(27)20-13-16-8-6-7-9-17(16)15-26(20)34(30,31)18-11-12-21(32-2)22(14-18)33-3/h6-9,11-12,14,19-20H,4-5,10,13,15H2,1-3H3,(H,25,27)(H,28,29)/t19-,20-/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	58	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109919 ((S)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES CC(C)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C17H22Cl2N2O5S/c1-10(2)14(9-16(22)23)20-17(24)15-4-3-5-21(15)27(25,26)13-7-11(18)6-12(19)8-13/h6-8,10,14-15H,3-5,9H2,1-2H3,(H,20,24)(H,22,23)/t14-,15-/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	362	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109916 ((S)-3-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1 Show InChI InChI=1S/C20H20Cl2N2O5S/c21-14-9-15(22)11-16(10-14)30(28,29)24-8-4-7-18(24)20(27)23-17(12-19(25)26)13-5-2-1-3-6-13/h1-3,5-6,9-11,17-18H,4,7-8,12H2,(H,23,27)(H,25,26)/t17-,18-/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	544	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50109914 ((S)-3-(1-(3,5-dichlorophenylsulfonyl)pyrrolidine-2...) Show SMILES OC(=O)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 Show InChI InChI=1S/C14H16Cl2N2O5S/c15-9-6-10(16)8-11(7-9)24(22,23)18-5-1-2-12(18)14(21)17-4-3-13(19)20/h6-8,12H,1-5H2,(H,17,21)(H,19,20)/t12-/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	1.51E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against alpha-4 beta-1 receptor (VLA-4) in human RPMI-8866 cells using [125I]-VCAM-Ig ligand				Bioorg Med Chem Lett 12: 611-4 (2002) BindingDB Entry DOI: 10.7270/Q29P30Z0
					More data for this Ligand-Target Pair