Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50042291   

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))	BDBM50423687 (CHEMBL569442) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N(CC(F)(F)F)C1CCC1 |r| Show InChI InChI=1S/C33H31Cl2F3N6O6S/c34-25-15-40-16-26(35)29(25)31(46)41-21-9-7-19(8-10-21)12-27(32(47)48)42-30(45)28-13-23(43(18-33(36,37)38)22-4-2-5-22)17-44(28)51(49,50)24-6-1-3-20(11-24)14-39/h1,3,6-11,15-16,22-23,27-28H,2,4-5,12-13,17-18H2,(H,41,46)(H,42,45)(H,47,48)/t23-,27+,28+/m1/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	0.0200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423695 (CHEMBL566154 | MK-0617) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCC(F)(F)C1 |r| Show InChI InChI=1S/C32H30Cl2F2N6O6S/c33-24-15-38-16-25(34)28(24)30(44)39-21-7-5-19(6-8-21)12-26(31(45)46)40-29(43)27-13-22(41-10-2-9-32(35,36)18-41)17-42(27)49(47,48)23-4-1-3-20(11-23)14-37/h1,3-8,11,15-16,22,26-27H,2,9-10,12-13,17-18H2,(H,39,44)(H,40,43)(H,45,46)/t22-,26+,27+/m1/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	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423692 (CHEMBL569443) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC(F)(F)C1 |r| Show InChI InChI=1S/C31H28Cl2F2N6O6S/c32-23-14-37-15-24(33)27(23)29(43)38-20-6-4-18(5-7-20)11-25(30(44)45)39-28(42)26-12-21(40-9-8-31(34,35)17-40)16-41(26)48(46,47)22-3-1-2-19(10-22)13-36/h1-7,10,14-15,21,25-26H,8-9,11-12,16-17H2,(H,38,43)(H,39,42)(H,44,45)/t21-,25+,26+/m1/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	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50309087 ((S)-2-((2S,4R)-1-(3-cyanophenylsulfonyl)-4-(piperi...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCCC1 |r| Show InChI InChI=1S/C32H32Cl2N6O6S/c33-25-17-36-18-26(34)29(25)31(42)37-22-9-7-20(8-10-22)14-27(32(43)44)38-30(41)28-15-23(39-11-2-1-3-12-39)19-40(28)47(45,46)24-6-4-5-21(13-24)16-35/h4-10,13,17-18,23,27-28H,1-3,11-12,14-15,19H2,(H,37,42)(H,38,41)(H,43,44)/t23-,27+,28+/m1/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	0.110	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423690 (CHEMBL569276) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CC[C@@H](F)C1 |r| Show InChI InChI=1S/C31H29Cl2FN6O6S/c32-24-14-36-15-25(33)28(24)30(42)37-21-6-4-18(5-7-21)11-26(31(43)44)38-29(41)27-12-22(39-9-8-20(34)16-39)17-40(27)47(45,46)23-3-1-2-19(10-23)13-35/h1-7,10,14-15,20,22,26-27H,8-9,11-12,16-17H2,(H,37,42)(H,38,41)(H,43,44)/t20-,22-,26+,27+/m1/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	0.120	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50309085 ((S)-2-((2S,4R)-4-(azetidin-1-yl)-1-(3-cyanophenyls...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC1 |r| Show InChI InChI=1S/C30H28Cl2N6O6S/c31-23-15-34-16-24(32)27(23)29(40)35-20-7-5-18(6-8-20)12-25(30(41)42)36-28(39)26-13-21(37-9-2-10-37)17-38(26)45(43,44)22-4-1-3-19(11-22)14-33/h1,3-8,11,15-16,21,25-26H,2,9-10,12-13,17H2,(H,35,40)(H,36,39)(H,41,42)/t21-,25+,26+/m1/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	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423686 (CHEMBL506044 | MK-0668) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)NC1CCC1 |r| Show InChI InChI=1S/C31H30Cl2N6O6S/c32-24-15-35-16-25(33)28(24)30(41)37-21-9-7-18(8-10-21)12-26(31(42)43)38-29(40)27-13-22(36-20-4-2-5-20)17-39(27)46(44,45)23-6-1-3-19(11-23)14-34/h1,3,6-11,15-16,20,22,26-27,36H,2,4-5,12-13,17H2,(H,37,41)(H,38,40)(H,42,43)/t22-,26+,27+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423693 (CHEMBL567433) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCC(F)C1 |r| Show InChI InChI=1S/C32H31Cl2FN6O6S/c33-25-15-37-16-26(34)29(25)31(43)38-22-8-6-19(7-9-22)12-27(32(44)45)39-30(42)28-13-23(40-10-2-4-21(35)17-40)18-41(28)48(46,47)24-5-1-3-20(11-24)14-36/h1,3,5-9,11,15-16,21,23,27-28H,2,4,10,12-13,17-18H2,(H,38,43)(H,39,42)(H,44,45)/t21?,23-,27+,28+/m1/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	0.210	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423696 (CHEMBL569444) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC(F)(F)CC1 |r| Show InChI InChI=1S/C32H30Cl2F2N6O6S/c33-24-16-38-17-25(34)28(24)30(44)39-21-6-4-19(5-7-21)13-26(31(45)46)40-29(43)27-14-22(41-10-8-32(35,36)9-11-41)18-42(27)49(47,48)23-3-1-2-20(12-23)15-37/h1-7,12,16-17,22,26-27H,8-11,13-14,18H2,(H,39,44)(H,40,43)(H,45,46)/t22-,26+,27+/m1/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	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50309086 ((S)-2-((3'R,5'S)-1'-(3-cyanophenylsulfonyl)-1,3'-b...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCCC1 |r| Show InChI InChI=1S/C31H30Cl2N6O6S/c32-24-16-35-17-25(33)28(24)30(41)36-21-8-6-19(7-9-21)13-26(31(42)43)37-29(40)27-14-22(38-10-1-2-11-38)18-39(27)46(44,45)23-5-3-4-20(12-23)15-34/h3-9,12,16-17,22,26-27H,1-2,10-11,13-14,18H2,(H,36,41)(H,37,40)(H,42,43)/t22-,26+,27+/m1/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	0.220	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423691 (CHEMBL569302) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CC[C@H](F)C1 |r| Show InChI InChI=1S/C31H29Cl2FN6O6S/c32-24-14-36-15-25(33)28(24)30(42)37-21-6-4-18(5-7-21)11-26(31(43)44)38-29(41)27-12-22(39-9-8-20(34)16-39)17-40(27)47(45,46)23-3-1-2-19(10-23)13-35/h1-7,10,14-15,20,22,26-27H,8-9,11-12,16-17H2,(H,37,42)(H,38,41)(H,43,44)/t20-,22+,26-,27-/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	0.240	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423688 (CHEMBL571805) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CC(F)C1 |r| Show InChI InChI=1S/C30H27Cl2FN6O6S/c31-23-12-35-13-24(32)27(23)29(41)36-20-6-4-17(5-7-20)9-25(30(42)43)37-28(40)26-10-21(38-14-19(33)15-38)16-39(26)46(44,45)22-3-1-2-18(8-22)11-34/h1-8,12-13,19,21,25-26H,9-10,14-16H2,(H,36,41)(H,37,40)(H,42,43)/t21-,25+,26+/m1/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	0.270	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423694 (CHEMBL565499) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CCC(F)CC1 |r| Show InChI InChI=1S/C32H31Cl2FN6O6S/c33-25-16-37-17-26(34)29(25)31(43)38-22-6-4-19(5-7-22)13-27(32(44)45)39-30(42)28-14-23(40-10-8-21(35)9-11-40)18-41(28)48(46,47)24-3-1-2-20(12-24)15-36/h1-7,12,16-17,21,23,27-28H,8-11,13-14,18H2,(H,38,43)(H,39,42)(H,44,45)/t23-,27+,28+/m1/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	0.350	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50423689 (CHEMBL569407) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1C[C@H](CN1S(=O)(=O)c1cccc(c1)C#N)N1CC(F)(F)C1 |r| Show InChI InChI=1S/C30H26Cl2F2N6O6S/c31-22-12-36-13-23(32)26(22)28(42)37-19-6-4-17(5-7-19)9-24(29(43)44)38-27(41)25-10-20(39-15-30(33,34)16-39)14-40(25)47(45,46)21-3-1-2-18(8-21)11-35/h1-8,12-13,20,24-25H,9-10,14-16H2,(H,37,42)(H,38,41)(H,43,44)/t20-,24+,25+/m1/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	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Displacement of [35S]-labeled ligand from VLA4 in human Jurkat cells washed with buffer containing non activating Ca2+ and Mg2+ by competitive bindin...				Bioorg Med Chem Lett 19: 5803-6 (2009) Article DOI: 10.1016/j.bmcl.2009.07.111 BindingDB Entry DOI: 10.7270/Q2VQ33ZJ
					More data for this Ligand-Target Pair