Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50014579   

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-7 (Homo sapiens (Human))	BDBM50144751 ((S)-2-({((S)-1-Benzenesulfonyl-azetidin-2-yl)-[(Z)...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NS(C)(=O)=O)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C28H31N3O8S2/c1-38-24-10-7-11-25(39-2)26(24)20-14-12-19(13-15-20)18-22(28(32)33)29-27(30-40(3,34)35)23-16-17-31(23)41(36,37)21-8-5-4-6-9-21/h4-15,22-23H,16-18H2,1-3H3,(H,29,30)(H,32,33)/t22-,23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144755 ((2S)-2-[(Z)-{[(2S)-1-(benzenesulfonyl)azetidin-2-y...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NC#N)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C28H28N4O6S/c1-37-24-9-6-10-25(38-2)26(24)20-13-11-19(12-14-20)17-22(28(33)34)31-27(30-18-29)23-15-16-32(23)39(35,36)21-7-4-3-5-8-21/h3-14,22-23H,15-17H2,1-2H3,(H,30,31)(H,33,34)/t22-,23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50105397 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C27H26Cl2N2O7S/c1-37-23-4-3-5-24(38-2)25(23)17-8-6-16(7-9-17)12-21(27(33)34)30-26(32)22-10-11-31(22)39(35,36)20-14-18(28)13-19(29)15-20/h3-9,13-15,21-22H,10-12H2,1-2H3,(H,30,32)(H,33,34)/t21-,22-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article 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 of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50105372 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-2-met...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C28H28Cl2N2O7S/c1-28(11-12-32(28)40(36,37)21-15-19(29)14-20(30)16-21)27(35)31-22(26(33)34)13-17-7-9-18(10-8-17)25-23(38-2)5-4-6-24(25)39-3/h4-10,14-16,22H,11-13H2,1-3H3,(H,31,35)(H,33,34)/t22-,28-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144764 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-azeti...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(N)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C27H27Cl2N3O6S/c1-37-23-4-3-5-24(38-2)25(23)17-8-6-16(7-9-17)12-21(27(33)34)31-26(30)22-10-11-32(22)39(35,36)20-14-18(28)13-19(29)15-20/h3-9,13-15,21-22H,10-12H2,1-2H3,(H2,30,31)(H,33,34)/t21-,22-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144749 ((S)-2-[((S)-1-Benzenesulfonyl-azetidine-2-carboxim...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(N)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C27H29N3O6S/c1-35-23-9-6-10-24(36-2)25(23)19-13-11-18(12-14-19)17-21(27(31)32)29-26(28)22-15-16-30(22)37(33,34)20-7-4-3-5-8-20/h3-14,21-22H,15-17H2,1-2H3,(H2,28,29)(H,31,32)/t21-,22-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144752 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-N-met...) Show SMILES CNC(=N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O)[C@@H]1CCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 |w:2.1| Show InChI InChI=1S/C28H29Cl2N3O6S/c1-31-27(23-11-12-33(23)40(36,37)21-15-19(29)14-20(30)16-21)32-22(28(34)35)13-17-7-9-18(10-8-17)26-24(38-2)5-4-6-25(26)39-3/h4-10,14-16,22-23H,11-13H2,1-3H3,(H,31,32)(H,34,35)/t22-,23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144760 ((S)-2-{[(S)-1-Benzenesulfonyl-N-(2,2,2-trifluoro-e...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NCC(F)(F)F)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C29H30F3N3O6S/c1-40-24-9-6-10-25(41-2)26(24)20-13-11-19(12-14-20)17-22(28(36)37)34-27(33-18-29(30,31)32)23-15-16-35(23)42(38,39)21-7-4-3-5-8-21/h3-14,22-23H,15-18H2,1-2H3,(H,33,34)(H,36,37)/t22-,23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144769 ((S)-2-[((S)-1-Benzenesulfonyl-N-pyridin-2-ylmethyl...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NCc2ccccn2)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C33H34N4O6S/c1-42-29-12-8-13-30(43-2)31(29)24-16-14-23(15-17-24)21-27(33(38)39)36-32(35-22-25-9-6-7-19-34-25)28-18-20-37(28)44(40,41)26-10-4-3-5-11-26/h3-17,19,27-28H,18,20-22H2,1-2H3,(H,35,36)(H,38,39)/t27-,28-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144754 ((S)-2-[((S)-1-Benzenesulfonyl-N-methoxy-azetidine-...) Show SMILES CON=C(N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O)[C@@H]1CCN1S(=O)(=O)c1ccccc1 |w:2.1| Show InChI InChI=1S/C28H31N3O7S/c1-36-24-10-7-11-25(37-2)26(24)20-14-12-19(13-15-20)18-22(28(32)33)29-27(30-38-3)23-16-17-31(23)39(34,35)21-8-5-4-6-9-21/h4-15,22-23H,16-18H2,1-3H3,(H,29,30)(H,32,33)/t22-,23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	35	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144761 ((S)-2-[((S)-1-Benzenesulfonyl-N-methyl-azetidine-2...) Show SMILES CNC(=N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O)[C@@H]1CCN1S(=O)(=O)c1ccccc1 |w:2.1| Show InChI InChI=1S/C28H31N3O6S/c1-29-27(23-16-17-31(23)38(34,35)21-8-5-4-6-9-21)30-22(28(32)33)18-19-12-14-20(15-13-19)26-24(36-2)10-7-11-25(26)37-3/h4-15,22-23H,16-18H2,1-3H3,(H,29,30)(H,32,33)/t22-,23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144759 ((S)-2-[((S)-1-Benzenesulfonyl-N-[1,2]dioxepan-5-yl...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NCC2CCOOCC2)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C33H39N3O8S/c1-41-29-9-6-10-30(42-2)31(29)25-13-11-23(12-14-25)21-27(33(37)38)35-32(34-22-24-16-19-43-44-20-17-24)28-15-18-36(28)45(39,40)26-7-4-3-5-8-26/h3-14,24,27-28H,15-22H2,1-2H3,(H,34,35)(H,37,38)/t27-,28-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	43	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144765 ((S)-2-{[(S)-1-Benzenesulfonyl-N-(2-methoxy-ethyl)-...) Show SMILES COCCNC(=N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O)[C@@H]1CCN1S(=O)(=O)c1ccccc1 |w:5.4| Show InChI InChI=1S/C30H35N3O7S/c1-38-19-17-31-29(25-16-18-33(25)41(36,37)23-8-5-4-6-9-23)32-24(30(34)35)20-21-12-14-22(15-13-21)28-26(39-2)10-7-11-27(28)40-3/h4-15,24-25H,16-20H2,1-3H3,(H,31,32)(H,34,35)/t24-,25-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144768 ((S)-2-{[(S)-1-Benzenesulfonyl-N-(2-[1,2,4]triazol-...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NCCn2cnnc2)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C31H34N6O6S/c1-42-27-9-6-10-28(43-2)29(27)23-13-11-22(12-14-23)19-25(31(38)39)35-30(32-16-18-36-20-33-34-21-36)26-15-17-37(26)44(40,41)24-7-4-3-5-8-24/h3-14,20-21,25-26H,15-19H2,1-2H3,(H,32,35)(H,38,39)/t25-,26-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144757 ((S)-2-[((S)-1-Benzenesulfonyl-azetidine-2-carbonyl...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C27H28N2O7S/c1-35-23-9-6-10-24(36-2)25(23)19-13-11-18(12-14-19)17-21(27(31)32)28-26(30)22-15-16-29(22)37(33,34)20-7-4-3-5-8-20/h3-14,21-22H,15-17H2,1-2H3,(H,28,30)(H,31,32)/t21-,22-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144756 ((S)-2-[((S)-1-Benzenesulfonyl-N-carboxymethyl-azet...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NCC(O)=O)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C29H31N3O8S/c1-39-24-9-6-10-25(40-2)27(24)20-13-11-19(12-14-20)17-22(29(35)36)31-28(30-18-26(33)34)23-15-16-32(23)41(37,38)21-7-4-3-5-8-21/h3-14,22-23H,15-18H2,1-2H3,(H,30,31)(H,33,34)(H,35,36)/t22-,23-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	78	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144750 ((S)-2-[((S)-1-Benzenesulfonyl-N-hydroxy-azetidine-...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NO)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C27H29N3O7S/c1-36-23-9-6-10-24(37-2)25(23)19-13-11-18(12-14-19)17-21(27(31)32)28-26(29-33)22-15-16-30(22)38(34,35)20-7-4-3-5-8-20/h3-14,21-22,33H,15-17H2,1-2H3,(H,28,29)(H,31,32)/t21-,22-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	98	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144763 ((S)-2-{[(S)-1-Benzenesulfonyl-N-(2,2-dimethyl-prop...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](N=C(NCC(C)(C)C)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(O)=O)cc1 |w:17.18| Show InChI InChI=1S/C32H39N3O6S/c1-32(2,3)21-33-30(26-18-19-35(26)42(38,39)24-10-7-6-8-11-24)34-25(31(36)37)20-22-14-16-23(17-15-22)29-27(40-4)12-9-13-28(29)41-5/h6-17,25-26H,18-21H2,1-5H3,(H,33,34)(H,36,37)/t25-,26-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144753 ((S)-1-(3,5-Dichloro-benzenesulfonyl)-azetidine-2-c...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](OC(=O)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C27H25Cl2NO8S/c1-36-22-4-3-5-23(37-2)25(22)17-8-6-16(7-9-17)12-24(26(31)32)38-27(33)21-10-11-30(21)39(34,35)20-14-18(28)13-19(29)15-20/h3-9,13-15,21,24H,10-12H2,1-2H3,(H,31,32)/t21-,24-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144762 ((S)-7-((S)-1-Benzenesulfonyl-azetidin-2-yl)-5-(2',...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@@H]2N=C(NCc3nccn3C2=O)[C@@H]2CCN2S(=O)(=O)c2ccccc2)cc1 |w:17.18| Show InChI InChI=1S/C31H31N5O5S/c1-40-26-9-6-10-27(41-2)29(26)22-13-11-21(12-14-22)19-24-31(37)35-18-16-32-28(35)20-33-30(34-24)25-15-17-36(25)42(38,39)23-7-4-3-5-8-23/h3-14,16,18,24-25H,15,17,19-20H2,1-2H3,(H,33,34)/t24-,25-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.09E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50144767 ((S)-2-{[(S)-1-(3,5-Dichloro-benzenesulfonyl)-pyrro...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(O)=O)cc1 Show InChI InChI=1S/C28H30Cl2N2O6S/c1-37-25-6-3-7-26(38-2)27(25)19-10-8-18(9-11-19)13-24(28(33)34)31-17-22-5-4-12-32(22)39(35,36)23-15-20(29)14-21(30)16-23/h3,6-11,14-16,22,24,31H,4-5,12-13,17H2,1-2H3,(H,33,34)/t22-,24-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibitory activity of compound against alpha4-beta7 integrin using MAdCAM-Ig ligand				Bioorg Med Chem Lett 14: 2323-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.100 BindingDB Entry DOI: 10.7270/Q2KD1XCH
					More data for this Ligand-Target Pair