Compile Data Set for Download or QSAR

Found 110 hits Enz. Inhib. hit(s) with all data for entry = 50012026   

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))	BDBM50113554 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(c2)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C28H28N2O8/c1-36-23-8-4-9-24(37-2)25(23)19-12-10-18(11-13-19)16-22(26(31)32)29-27(33)28(14-5-15-38-28)20-6-3-7-21(17-20)30(34)35/h3-4,6-13,17,22H,5,14-16H2,1-2H3,(H,29,33)(H,31,32)/t22-,28-/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	0.230	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113581 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(5...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ncc(C)s2)C(O)=O)cc1 Show InChI InChI=1S/C26H28N2O6S/c1-16-15-27-25(35-16)26(12-5-13-34-26)24(31)28-19(23(29)30)14-17-8-10-18(11-9-17)22-20(32-2)6-4-7-21(22)33-3/h4,6-11,15,19H,5,12-14H2,1-3H3,(H,28,31)(H,29,30)/t19-,26+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	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 Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113546 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((R)-2-me...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(C)CCCO2)C(O)=O)cc1 Show InChI InChI=1S/C23H27NO6/c1-23(12-5-13-30-23)22(27)24-17(21(25)26)14-15-8-10-16(11-9-15)20-18(28-2)6-4-7-19(20)29-3/h4,6-11,17H,5,12-14H2,1-3H3,(H,24,27)(H,25,26)/t17-,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	0.340	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113555 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3...) Show SMILES COCCC[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O Show InChI InChI=1S/C26H33NO7/c1-31-15-5-13-26(14-6-16-34-26)25(30)27-20(24(28)29)17-18-9-11-19(12-10-18)23-21(32-2)7-4-8-22(23)33-3/h4,7-12,20H,5-6,13-17H2,1-3H3,(H,27,30)(H,28,29)/t20-,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	0.350	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113552 ((S)-2-{[(S)-2-(Benzooxazole-2-carbonyl)-tetrahydro...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2nc3ccccc3o2)C(O)=O)cc1 Show InChI InChI=1S/C29H28N2O7/c1-35-23-9-5-10-24(36-2)25(23)19-13-11-18(12-14-19)17-21(26(32)33)30-27(34)29(15-6-16-37-29)28-31-20-7-3-4-8-22(20)38-28/h3-5,7-14,21H,6,15-17H2,1-2H3,(H,30,34)(H,32,33)/t21-,29+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	0.420	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113571 ((S)-2-{[(S)-2-(4-Chloro-3-nitro-phenyl)-tetrahydro...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccc(Cl)c(c2)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C28H27ClN2O8/c1-37-23-5-3-6-24(38-2)25(23)18-9-7-17(8-10-18)15-21(26(32)33)30-27(34)28(13-4-14-39-28)19-11-12-20(29)22(16-19)31(35)36/h3,5-12,16,21H,4,13-15H2,1-2H3,(H,30,34)(H,32,33)/t21-,28-/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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113550 ((S)-2-[((R)-2-Butyl-tetrahydro-furan-2-carbonyl)-a...) Show SMILES CCCC[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O Show InChI InChI=1S/C26H33NO6/c1-4-5-14-26(15-7-16-33-26)25(30)27-20(24(28)29)17-18-10-12-19(13-11-18)23-21(31-2)8-6-9-22(23)32-3/h6,8-13,20H,4-5,7,14-17H2,1-3H3,(H,27,30)(H,28,29)/t20-,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	0.480	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta7 antigen with MAdCAM immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113556 ((2S)-3-[4-(2-methoxyphenyl)phenyl]-2-{[(2R)-2-[(mo...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(=O)N2CCOCC2)C(O)=O)cc1 Show InChI InChI=1S/C26H30N2O7/c1-33-22-6-3-2-5-20(22)19-9-7-18(8-10-19)17-21(23(29)30)27-24(31)26(11-4-14-35-26)25(32)28-12-15-34-16-13-28/h2-3,5-10,21H,4,11-17H2,1H3,(H,27,31)(H,29,30)/t21-,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	0.540	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113563 ((S)-2-{[(S)-2-(4-Chloro-phenyl)-tetrahydro-furan-2...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccc(Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C28H28ClNO6/c1-34-23-5-3-6-24(35-2)25(23)19-9-7-18(8-10-19)17-22(26(31)32)30-27(33)28(15-4-16-36-28)20-11-13-21(29)14-12-20/h3,5-14,22H,4,15-17H2,1-2H3,(H,30,33)(H,31,32)/t22-,28-/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
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113570 ((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-{[(R)-2-(4-meth...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(=O)N2CCN(C)CC2)C(O)=O)cc1 Show InChI InChI=1S/C27H33N3O6/c1-29-13-15-30(16-14-29)26(34)27(12-5-17-36-27)25(33)28-22(24(31)32)18-19-8-10-20(11-9-19)21-6-3-4-7-23(21)35-2/h3-4,6-11,22H,5,12-18H2,1-2H3,(H,28,33)(H,31,32)/t22-,27+/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	0.590	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113555 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3...) Show SMILES COCCC[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O Show InChI InChI=1S/C26H33NO7/c1-31-15-5-13-26(14-6-16-34-26)25(30)27-20(24(28)29)17-18-9-11-19(12-10-18)23-21(32-2)7-4-8-22(23)33-3/h4,7-12,20H,5-6,13-17H2,1-3H3,(H,27,30)(H,28,29)/t20-,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	0.610	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113583 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(R)-2-(4...) Show SMILES COCCCC[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O Show InChI InChI=1S/C27H35NO7/c1-32-16-5-4-14-27(15-7-17-35-27)26(31)28-21(25(29)30)18-19-10-12-20(13-11-19)24-22(33-2)8-6-9-23(24)34-3/h6,8-13,21H,4-5,7,14-18H2,1-3H3,(H,28,31)(H,29,30)/t21-,27+/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	0.620	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113547 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-2-is...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(=O)C(C)C)C(O)=O)cc1 Show InChI InChI=1S/C26H31NO7/c1-16(2)23(28)26(13-6-14-34-26)25(31)27-19(24(29)30)15-17-9-11-18(12-10-17)22-20(32-3)7-5-8-21(22)33-4/h5,7-12,16,19H,6,13-15H2,1-4H3,(H,27,31)(H,29,30)/t19-,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	0.670	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113575 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((R)-2,5-...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)OC(C)CC2=O)C(O)=O)cc1 Show InChI InChI=1S/C24H27NO7/c1-14-12-20(26)24(2,32-14)23(29)25-17(22(27)28)13-15-8-10-16(11-9-15)21-18(30-3)6-5-7-19(21)31-4/h5-11,14,17H,12-13H2,1-4H3,(H,25,29)(H,27,28)/t14?,17-,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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113579 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-2-is...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(C)C)C(O)=O)cc1 Show InChI InChI=1S/C25H31NO6/c1-16(2)25(13-6-14-32-25)24(29)26-19(23(27)28)15-17-9-11-18(12-10-17)22-20(30-3)7-5-8-21(22)31-4/h5,7-12,16,19H,6,13-15H2,1-4H3,(H,26,29)(H,27,28)/t19-,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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113578 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(2...) Show SMILES COCC[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O Show InChI InChI=1S/C25H31NO7/c1-30-15-13-25(12-5-14-33-25)24(29)26-19(23(27)28)16-17-8-10-18(11-9-17)22-20(31-2)6-4-7-21(22)32-3/h4,6-11,19H,5,12-16H2,1-3H3,(H,26,29)(H,27,28)/t19-,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	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113558 ((S)-2-{[(S)-2-(3-Amino-phenyl)-tetrahydro-furan-2-...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(N)c2)C(O)=O)cc1 Show InChI InChI=1S/C28H30N2O6/c1-34-23-8-4-9-24(35-2)25(23)19-12-10-18(11-13-19)16-22(26(31)32)30-27(33)28(14-5-15-36-28)20-6-3-7-21(29)17-20/h3-4,6-13,17,22H,5,14-16,29H2,1-2H3,(H,30,33)(H,31,32)/t22-,28-/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	0.920	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113554 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(c2)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C28H28N2O8/c1-36-23-8-4-9-24(37-2)25(23)19-12-10-18(11-13-19)16-22(26(31)32)29-27(33)28(14-5-15-38-28)20-6-3-7-21(17-20)30(34)35/h3-4,6-13,17,22H,5,14-16H2,1-2H3,(H,29,33)(H,31,32)/t22-,28-/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	0.950	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113556 ((2S)-3-[4-(2-methoxyphenyl)phenyl]-2-{[(2R)-2-[(mo...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(=O)N2CCOCC2)C(O)=O)cc1 Show InChI InChI=1S/C26H30N2O7/c1-33-22-6-3-2-5-20(22)19-9-7-18(8-10-19)17-21(23(29)30)27-24(31)26(11-4-14-35-26)25(32)28-12-15-34-16-13-28/h2-3,5-10,21H,4,11-17H2,1H3,(H,27,31)(H,29,30)/t21-,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	1	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113570 ((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-{[(R)-2-(4-meth...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(=O)N2CCN(C)CC2)C(O)=O)cc1 Show InChI InChI=1S/C27H33N3O6/c1-29-13-15-30(16-14-29)26(34)27(12-5-17-36-27)25(33)28-22(24(31)32)18-19-8-10-20(11-9-19)21-6-3-4-7-23(21)35-2/h3-4,6-11,22H,5,12-18H2,1-2H3,(H,28,33)(H,31,32)/t22-,27+/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	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta7 antigen with MAdCAM immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113561 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-2-is...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(CC(C)C)CCCO2)C(O)=O)cc1 Show InChI InChI=1S/C26H33NO6/c1-17(2)16-26(13-6-14-33-26)25(30)27-20(24(28)29)15-18-9-11-19(12-10-18)23-21(31-3)7-5-8-22(23)32-4/h5,7-12,17,20H,6,13-16H2,1-4H3,(H,27,30)(H,28,29)/t20-,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	1.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113583 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(R)-2-(4...) Show SMILES COCCCC[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O Show InChI InChI=1S/C27H35NO7/c1-32-16-5-4-14-27(15-7-17-35-27)26(31)28-21(25(29)30)18-19-10-12-20(13-11-19)24-22(33-2)8-6-9-23(24)34-3/h6,8-13,21H,4-5,7,14-18H2,1-3H3,(H,28,31)(H,29,30)/t21-,27+/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	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113562 ((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-{[(R)-2-(pyrrol...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(=O)N2CCCC2)C(O)=O)cc1 Show InChI InChI=1S/C26H30N2O6/c1-33-22-8-3-2-7-20(22)19-11-9-18(10-12-19)17-21(23(29)30)27-24(31)26(13-6-16-34-26)25(32)28-14-4-5-15-28/h2-3,7-12,21H,4-6,13-17H2,1H3,(H,27,31)(H,29,30)/t21-,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	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113575 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((R)-2,5-...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)OC(C)CC2=O)C(O)=O)cc1 Show InChI InChI=1S/C24H27NO7/c1-14-12-20(26)24(2,32-14)23(29)25-17(22(27)28)13-15-8-10-16(11-9-15)21-18(30-3)6-5-7-19(21)31-4/h5-11,14,17H,12-13H2,1-4H3,(H,25,29)(H,27,28)/t14?,17-,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	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113550 ((S)-2-[((R)-2-Butyl-tetrahydro-furan-2-carbonyl)-a...) Show SMILES CCCC[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O Show InChI InChI=1S/C26H33NO6/c1-4-5-14-26(15-7-16-33-26)25(30)27-20(24(28)29)17-18-10-12-19(13-11-18)23-21(31-2)8-6-9-22(23)32-3/h6,8-13,20H,4-5,7,14-17H2,1-3H3,(H,27,30)(H,28,29)/t20-,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	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113548 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3...) Show SMILES COc1cc(OC)cc(c1)[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O Show InChI InChI=1S/C30H33NO8/c1-35-22-16-21(17-23(18-22)36-2)30(13-6-14-39-30)29(34)31-24(28(32)33)15-19-9-11-20(12-10-19)27-25(37-3)7-5-8-26(27)38-4/h5,7-12,16-18,24H,6,13-15H2,1-4H3,(H,31,34)(H,32,33)/t24-,30-/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	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113557 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(2...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(CCO)CCCO2)C(O)=O)cc1 Show InChI InChI=1S/C24H29NO7/c1-30-19-5-3-6-20(31-2)21(19)17-9-7-16(8-10-17)15-18(22(27)28)25-23(29)24(12-13-26)11-4-14-32-24/h3,5-10,18,26H,4,11-15H2,1-2H3,(H,25,29)(H,27,28)/t18-,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	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta7 antigen with MAdCAM immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113565 ((S)-2-{[(S)-2-(4-tert-Butyl-phenyl)-tetrahydro-fur...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccc(cc2)C(C)(C)C)C(O)=O)cc1 Show InChI InChI=1S/C31H35NO5/c1-30(2,3)23-14-16-24(17-15-23)31(18-7-19-37-31)29(35)32-26(28(33)34)20-21-10-12-22(13-11-21)25-8-5-6-9-27(25)36-4/h5-6,8-17,26H,7,18-20H2,1-4H3,(H,32,35)(H,33,34)/t26-,31-/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	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113578 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(2...) Show SMILES COCC[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O Show InChI InChI=1S/C25H31NO7/c1-30-15-13-25(12-5-14-33-25)24(29)26-19(23(27)28)16-17-8-10-18(11-9-17)22-20(31-2)6-4-7-21(22)32-3/h4,6-11,19H,5,12-16H2,1-3H3,(H,26,29)(H,27,28)/t19-,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	2	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113582 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(R)-2-(3...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(CCCO)CCCO2)C(O)=O)cc1 Show InChI InChI=1S/C25H31NO7/c1-31-20-6-3-7-21(32-2)22(20)18-10-8-17(9-11-18)16-19(23(28)29)26-24(30)25(12-4-14-27)13-5-15-33-25/h3,6-11,19,27H,4-5,12-16H2,1-2H3,(H,26,30)(H,28,29)/t19-,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	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113566 ((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-[((S)-2-phenyl-...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C27H27NO5/c1-32-24-11-6-5-10-22(24)20-14-12-19(13-15-20)18-23(25(29)30)28-26(31)27(16-7-17-33-27)21-8-3-2-4-9-21/h2-6,8-15,23H,7,16-18H2,1H3,(H,28,31)(H,29,30)/t23-,27-/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	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113552 ((S)-2-{[(S)-2-(Benzooxazole-2-carbonyl)-tetrahydro...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2nc3ccccc3o2)C(O)=O)cc1 Show InChI InChI=1S/C29H28N2O7/c1-35-23-9-5-10-24(36-2)25(23)19-13-11-18(12-14-19)17-21(26(32)33)30-27(34)29(15-6-16-37-29)28-31-20-7-3-4-8-22(20)38-28/h3-5,7-14,21H,6,15-17H2,1-2H3,(H,30,34)(H,32,33)/t21-,29+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	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 Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113571 ((S)-2-{[(S)-2-(4-Chloro-3-nitro-phenyl)-tetrahydro...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccc(Cl)c(c2)[N+]([O-])=O)C(O)=O)cc1 Show InChI InChI=1S/C28H27ClN2O8/c1-37-23-5-3-6-24(38-2)25(23)18-9-7-17(8-10-18)15-21(26(32)33)30-27(34)28(13-4-14-39-28)19-11-12-20(29)22(16-19)31(35)36/h3,5-12,16,21H,4,13-15H2,1-2H3,(H,30,34)(H,32,33)/t21-,28-/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	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113572 ((S)-2-[((R)-3-Amino-2,5-dimethyl-tetrahydro-furan-...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)OC(C)CC2N)C(O)=O)cc1 Show InChI InChI=1S/C24H30N2O6/c1-14-12-20(25)24(2,32-14)23(29)26-17(22(27)28)13-15-8-10-16(11-9-15)21-18(30-3)6-5-7-19(21)31-4/h5-11,14,17,20H,12-13,25H2,1-4H3,(H,26,29)(H,27,28)/t14?,17-,20?,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	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113582 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(R)-2-(3...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(CCCO)CCCO2)C(O)=O)cc1 Show InChI InChI=1S/C25H31NO7/c1-31-20-6-3-7-21(32-2)22(20)18-10-8-17(9-11-18)16-19(23(28)29)26-24(30)25(12-4-14-27)13-5-15-33-25/h3,6-11,19,27H,4-5,12-16H2,1-2H3,(H,26,30)(H,28,29)/t19-,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	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta7 antigen with MAdCAM immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113564 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(R)-3-(4...) Show SMILES COc1ccc(CNC2CC(C)O[C@@]2(C)C(=O)N[C@@H](Cc2ccc(cc2)-c2c(OC)cccc2OC)C(O)=O)cc1 Show InChI InChI=1S/C32H38N2O7/c1-20-17-28(33-19-22-11-15-24(38-3)16-12-22)32(2,41-20)31(37)34-25(30(35)36)18-21-9-13-23(14-10-21)29-26(39-4)7-6-8-27(29)40-5/h6-16,20,25,28,33H,17-19H2,1-5H3,(H,34,37)(H,35,36)/t20?,25-,28?,32+/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	3.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta7 antigen with MAdCAM immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113546 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((R)-2-me...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(C)CCCO2)C(O)=O)cc1 Show InChI InChI=1S/C23H27NO6/c1-23(12-5-13-30-23)22(27)24-17(21(25)26)14-15-8-10-16(11-9-15)20-18(28-2)6-4-7-19(20)29-3/h4,6-11,17H,5,12-14H2,1-3H3,(H,24,27)(H,25,26)/t17-,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	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113567 ((S)-2-{[(S)-2-(4-Bromo-phenyl)-tetrahydro-furan-2-...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccc(Br)cc2)C(O)=O)cc1 Show InChI InChI=1S/C27H26BrNO5/c1-33-24-6-3-2-5-22(24)19-9-7-18(8-10-19)17-23(25(30)31)29-26(32)27(15-4-16-34-27)20-11-13-21(28)14-12-20/h2-3,5-14,23H,4,15-17H2,1H3,(H,29,32)(H,30,31)/t23-,27-/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	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113535 ((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-[((R)-2-methyl-...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@]2(C)CCCO2)C(O)=O)cc1 Show InChI InChI=1S/C22H25NO5/c1-22(12-5-13-28-22)21(26)23-18(20(24)25)14-15-8-10-16(11-9-15)17-6-3-4-7-19(17)27-2/h3-4,6-11,18H,5,12-14H2,1-2H3,(H,23,26)(H,24,25)/t18-,22+/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	3.90	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113561 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-[((S)-2-is...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@]2(CC(C)C)CCCO2)C(O)=O)cc1 Show InChI InChI=1S/C26H33NO6/c1-17(2)16-26(13-6-14-33-26)25(30)27-20(24(28)29)15-18-9-11-19(12-10-18)23-21(31-3)7-5-8-22(23)32-4/h5,7-12,17,20H,6,13-16H2,1-4H3,(H,27,30)(H,28,29)/t20-,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	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113568 ((S)-2-{[(S)-2-(4-Chloro-phenyl)-tetrahydro-furan-2...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccc(Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C27H26ClNO5/c1-33-24-6-3-2-5-22(24)19-9-7-18(8-10-19)17-23(25(30)31)29-26(32)27(15-4-16-34-27)20-11-13-21(28)14-12-20/h2-3,5-14,23H,4,15-17H2,1H3,(H,29,32)(H,30,31)/t23-,27-/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	4.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113569 ((R)-2-[(S)-1-Carboxy-2-(2'-methoxy-biphenyl-4-yl)-...) Show SMILES CCOC(=O)[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1OC)C(O)=O Show InChI InChI=1S/C24H27NO7/c1-3-31-23(29)24(13-6-14-32-24)22(28)25-19(21(26)27)15-16-9-11-17(12-10-16)18-7-4-5-8-20(18)30-2/h4-5,7-12,19H,3,6,13-15H2,1-2H3,(H,25,28)(H,26,27)/t19-,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	4.10	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113551 ((S)-2-{[(S)-2-(4-Fluoro-phenyl)-tetrahydro-furan-2...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccc(F)cc2)C(O)=O)cc1 Show InChI InChI=1S/C27H26FNO5/c1-33-24-6-3-2-5-22(24)19-9-7-18(8-10-19)17-23(25(30)31)29-26(32)27(15-4-16-34-27)20-11-13-21(28)14-12-20/h2-3,5-14,23H,4,15-17H2,1H3,(H,29,32)(H,30,31)/t23-,27-/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	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113562 ((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-{[(R)-2-(pyrrol...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)C(=O)N2CCCC2)C(O)=O)cc1 Show InChI InChI=1S/C26H30N2O6/c1-33-22-8-3-2-7-20(22)19-11-9-18(10-12-19)17-21(23(29)30)27-24(31)26(13-6-16-34-26)25(32)28-14-4-5-15-28/h2-3,7-12,21H,4-6,13-17H2,1H3,(H,27,31)(H,29,30)/t21-,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	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113574 ((S)-2-{[(S)-2-(3,5-Bis-trifluoromethyl-phenyl)-tet...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)C(O)=O)cc1 Show InChI InChI=1S/C29H25F6NO5/c1-40-24-6-3-2-5-22(24)18-9-7-17(8-10-18)13-23(25(37)38)36-26(39)27(11-4-12-41-27)19-14-20(28(30,31)32)16-21(15-19)29(33,34)35/h2-3,5-10,14-16,23H,4,11-13H2,1H3,(H,36,39)(H,37,38)/t23-,27-/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	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113553 ((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-{[(S)-2-(3-trif...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(c2)C(F)(F)F)C(O)=O)cc1 Show InChI InChI=1S/C28H26F3NO5/c1-36-24-9-3-2-8-22(24)19-12-10-18(11-13-19)16-23(25(33)34)32-26(35)27(14-5-15-37-27)20-6-4-7-21(17-20)28(29,30)31/h2-4,6-13,17,23H,5,14-16H2,1H3,(H,32,35)(H,33,34)/t23-,27-/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	4.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113563 ((S)-2-{[(S)-2-(4-Chloro-phenyl)-tetrahydro-furan-2...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccc(Cl)cc2)C(O)=O)cc1 Show InChI InChI=1S/C28H28ClNO6/c1-34-23-5-3-6-24(35-2)25(23)19-9-7-18(8-10-19)17-22(26(31)32)30-27(33)28(15-4-16-36-28)20-11-13-21(29)14-12-20/h3,5-14,22H,4,15-17H2,1-2H3,(H,30,33)(H,31,32)/t22-,28-/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	4.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113549 ((S)-3-(2'-Methoxy-biphenyl-4-yl)-2-{[(S)-2-(4-trif...) Show SMILES COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2ccc(cc2)C(F)(F)F)C(O)=O)cc1 Show InChI InChI=1S/C28H26F3NO5/c1-36-24-6-3-2-5-22(24)19-9-7-18(8-10-19)17-23(25(33)34)32-26(35)27(15-4-16-37-27)20-11-13-21(14-12-20)28(29,30)31/h2-3,5-14,23H,4,15-17H2,1H3,(H,32,35)(H,33,34)/t23-,27-/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	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113558 ((S)-2-{[(S)-2-(3-Amino-phenyl)-tetrahydro-furan-2-...) Show SMILES COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(CCCO2)c2cccc(N)c2)C(O)=O)cc1 Show InChI InChI=1S/C28H30N2O6/c1-34-23-8-4-9-24(35-2)25(23)19-12-10-18(11-13-19)16-22(26(31)32)30-27(33)28(14-5-15-36-28)20-6-3-7-21(29)17-20/h3-4,6-13,17,22H,5,14-16,29H2,1-2H3,(H,30,33)(H,31,32)/t22-,28-/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	5.60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50113548 ((S)-3-(2',6'-Dimethoxy-biphenyl-4-yl)-2-{[(S)-2-(3...) Show SMILES COc1cc(OC)cc(c1)[C@@]1(CCCO1)C(=O)N[C@@H](Cc1ccc(cc1)-c1c(OC)cccc1OC)C(O)=O Show InChI InChI=1S/C30H33NO8/c1-35-22-16-21(17-23(18-22)36-2)30(13-6-14-39-30)29(34)31-24(28(32)33)15-19-9-11-20(12-10-19)27-25(37-3)7-5-8-26(27)38-4/h5,7-12,16-18,24H,6,13-15H2,1-4H3,(H,31,34)(H,32,33)/t24-,30-/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	5.80	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of alpha4-beta1 (very late) antigen binding with VCAM-1 immunoglobulin plus 5% human plasma				Bioorg Med Chem Lett 12: 1501-5 (2002) BindingDB Entry DOI: 10.7270/Q2T152X7
					More data for this Ligand-Target Pair

Displayed 1 to 50 (of 110 total )  |  Next  |  Last  >>

Jump to: