Compile Data Set for Download or QSAR

Found 106 hits with Last Name = 'wolitzky' and Initial = 'b'   

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 (Homo sapiens (Human))	BDBM50089021 ((8R,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...) Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1 Show InChI InChI=1S/C27H36N4O7S2/c1-16(32)31-13-8-19(17-4-6-18(33)7-5-17)22(31)24(35)29-20-14-39-40-15-21(25(36)37)30-26(38)27(9-2-3-10-27)11-12-28-23(20)34/h4-7,19-22,33H,2-3,8-15H2,1H3,(H,28,34)(H,29,35)(H,30,38)(H,36,37)/t19?,20-,21-,22?/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay				Bioorg Med Chem Lett 10: 1167-9 (2000) BindingDB Entry DOI: 10.7270/Q2V1241K
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087594 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H25Cl2N3O5/c29-20-7-4-8-21(30)25(20)27(36)31-19-11-9-17(10-12-19)15-22(28(37)38)32-26(35)23-13-14-24(34)33(23)16-18-5-2-1-3-6-18/h1-12,22-23H,13-16H2,(H,31,36)(H,32,35)(H,37,38)/t22-,23?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095252 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H25Cl2N3O5/c29-20-7-4-8-21(30)25(20)27(36)31-19-11-9-17(10-12-19)15-22(28(37)38)32-26(35)23-13-14-24(34)33(23)16-18-5-2-1-3-6-18/h1-12,22-23H,13-16H2,(H,31,36)(H,32,35)(H,37,38)/t22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089023 ((8S,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...) Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H38N4O7S/c1-17(33)32-14-8-20(18-4-6-19(34)7-5-18)23(32)25(36)30-22-16-40-15-9-21(26(37)38)31-27(39)28(10-2-3-11-28)12-13-29-24(22)35/h4-7,20-23,34H,2-3,8-16H2,1H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t20?,21-,22-,23?/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Compound was evaluated for VCAM-VLA-4 antagonistic activity using Ramos cell assay				Bioorg Med Chem Lett 10: 1167-9 (2000) BindingDB Entry DOI: 10.7270/Q2V1241K
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089019 ((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay				Bioorg Med Chem Lett 10: 1171-3 (2000) BindingDB Entry DOI: 10.7270/Q2Q81C9V
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089019 ((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay				Bioorg Med Chem Lett 10: 1167-9 (2000) BindingDB Entry DOI: 10.7270/Q2V1241K
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089019 ((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against VLA-4 receptor using human VCAM-VLA-4 binding assay				Bioorg Med Chem Lett 10: 1163-5 (2000) BindingDB Entry DOI: 10.7270/Q2ZS2VR6
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095253 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)c2ccccc2C1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C29H25N3O6/c33-25-15-14-24(31(25)17-19-6-2-1-3-7-19)26(34)30-23(29(37)38)16-18-10-12-20(13-11-18)32-27(35)21-8-4-5-9-22(21)28(32)36/h1-13,23-24H,14-17H2,(H,30,34)(H,37,38)/t23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.520	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095248 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)CC2(CCCC2)CC1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C30H33N3O6/c34-25-13-12-24(32(25)19-21-6-2-1-3-7-21)28(37)31-23(29(38)39)16-20-8-10-22(11-9-20)33-26(35)17-30(18-27(33)36)14-4-5-15-30/h1-3,6-11,23-24H,4-5,12-19H2,(H,31,37)(H,38,39)/t23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.540	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089029 ((8R,13R)-13-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl...) Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O Show InChI InChI=1S/C25H34N4O7S2/c1-15(30)27-18(12-16-4-6-17(31)7-5-16)22(33)28-19-13-37-38-14-20(23(34)35)29-24(36)25(8-2-3-9-25)10-11-26-21(19)32/h4-7,18-20,31H,2-3,8-14H2,1H3,(H,26,32)(H,27,30)(H,28,33)(H,29,36)(H,34,35)/t18-,19-,20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank 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
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay				Bioorg Med Chem Lett 10: 1171-3 (2000) BindingDB Entry DOI: 10.7270/Q2Q81C9V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087612 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES Cc1ccc(c(c1)C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O Show InChI InChI=1S/C29H28N4O7/c1-18-7-12-24(33(39)40)22(15-18)27(35)30-21-10-8-19(9-11-21)16-23(29(37)38)31-28(36)25-13-14-26(34)32(25)17-20-5-3-2-4-6-20/h2-12,15,23,25H,13-14,16-17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,25?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.740	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087620 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(F)cc2C(F)(F)F)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C29H25F4N3O5/c30-19-8-11-21(22(15-19)29(31,32)33)26(38)34-20-9-6-17(7-10-20)14-23(28(40)41)35-27(39)24-12-13-25(37)36(24)16-18-4-2-1-3-5-18/h1-11,15,23-24H,12-14,16H2,(H,34,38)(H,35,39)(H,40,41)/t23-,24?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.75	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095247 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES CC(C)Cc1cc(O)n(c1O)-c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C29H33N3O6/c1-18(2)14-21-16-26(34)32(28(21)36)22-10-8-19(9-11-22)15-23(29(37)38)30-27(35)24-12-13-25(33)31(24)17-20-6-4-3-5-7-20/h3-11,16,18,23-24,34,36H,12-15,17H2,1-2H3,(H,30,35)(H,37,38)/t23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.760	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087599 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES COc1ccc(cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O Show InChI InChI=1S/C29H28N4O8/c1-41-25-13-11-21(33(39)40)16-22(25)27(35)30-20-9-7-18(8-10-20)15-23(29(37)38)31-28(36)24-12-14-26(34)32(24)17-19-5-3-2-4-6-19/h2-11,13,16,23-24H,12,14-15,17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t23-,24?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.820	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of human VCAM and Ramos cell VLA-4 interaction				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087629 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccc2[N+]([O-])=O)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H26N4O7/c33-25-15-14-24(31(25)17-19-6-2-1-3-7-19)27(35)30-22(28(36)37)16-18-10-12-20(13-11-18)29-26(34)21-8-4-5-9-23(21)32(38)39/h1-13,22,24H,14-17H2,(H,29,34)(H,30,35)(H,36,37)/t22-,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	0.870	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087611 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES COc1ccc(cc1)-c1cccnc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C34H32N4O6/c1-44-26-15-11-24(12-16-26)27-8-5-19-35-31(27)33(41)36-25-13-9-22(10-14-25)20-28(34(42)43)37-32(40)29-17-18-30(39)38(29)21-23-6-3-2-4-7-23/h2-16,19,28-29H,17-18,20-21H2,1H3,(H,36,41)(H,37,40)(H,42,43)/t28-,29?/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	0.880	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095242 ((S)-3-[4-(3-Benzyl-2,5-dioxo-pyrrolidin-1-yl)-phen...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc(Cc2ccccc2)c1O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C32H31N3O6/c36-28-16-15-27(34(28)20-23-9-5-2-6-10-23)30(38)33-26(32(40)41)18-22-11-13-25(14-12-22)35-29(37)19-24(31(35)39)17-21-7-3-1-4-8-21/h1-14,19,26-27,37,39H,15-18,20H2,(H,33,38)(H,40,41)/t26-,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	0.940	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095251 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc2ccccc2c1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C30H27N3O6/c34-26-15-14-25(32(26)18-20-6-2-1-3-7-20)28(36)31-24(30(38)39)16-19-10-12-22(13-11-19)33-27(35)17-21-8-4-5-9-23(21)29(33)37/h1-13,17,24-25,35H,14-16,18H2,(H,31,36)(H,38,39)/t24-,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	0.980	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095249 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)CCC(C1=O)c1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C32H31N3O6/c36-28-18-16-27(34(28)20-22-7-3-1-4-8-22)30(38)33-26(32(40)41)19-21-11-13-24(14-12-21)35-29(37)17-15-25(31(35)39)23-9-5-2-6-10-23/h1-14,25-27H,15-20H2,(H,33,38)(H,40,41)/t25?,26-,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	0.990	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087605 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C31H28N4O5/c36-28-15-14-27(35(28)19-21-6-2-1-3-7-21)30(38)34-26(31(39)40)18-20-10-12-22(13-11-20)33-29(37)24-16-17-32-25-9-5-4-8-23(24)25/h1-13,16-17,26-27H,14-15,18-19H2,(H,33,37)(H,34,38)(H,39,40)/t26-,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	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089021 ((8R,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...) Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1 Show InChI InChI=1S/C27H36N4O7S2/c1-16(32)31-13-8-19(17-4-6-18(33)7-5-17)22(31)24(35)29-20-14-39-40-15-21(25(36)37)30-26(38)27(9-2-3-10-27)11-12-28-23(20)34/h4-7,19-22,33H,2-3,8-15H2,1H3,(H,28,34)(H,29,35)(H,30,38)(H,36,37)/t19?,20-,21-,22?/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank 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
Roche Research Center Curated by ChEMBL					Assay Description Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay				Bioorg Med Chem Lett 10: 1167-9 (2000) BindingDB Entry DOI: 10.7270/Q2V1241K
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087600 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cc(F)c(F)cc2F)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H24F3N3O5/c29-20-14-22(31)21(30)13-19(20)26(36)32-18-8-6-16(7-9-18)12-23(28(38)39)33-27(37)24-10-11-25(35)34(24)15-17-4-2-1-3-5-17/h1-9,13-14,23-24H,10-12,15H2,(H,32,36)(H,33,37)(H,38,39)/t23-,24?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095245 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc(c1O)-c1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C31H29N3O6/c35-27-16-15-26(33(27)19-21-7-3-1-4-8-21)29(37)32-25(31(39)40)17-20-11-13-23(14-12-20)34-28(36)18-24(30(34)38)22-9-5-2-6-10-22/h1-14,18,25-26,36,38H,15-17,19H2,(H,32,37)(H,39,40)/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	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089027 ((5R,8S,13S,15aR)-8-[(S)-2-Acetylamino-3-(4-hydroxy...) Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(O)=O)NC1=O)C(O)=O Show InChI InChI=1S/C26H33N5O10S2/c1-13(32)27-16(9-14-4-6-15(33)7-5-14)22(36)29-18-11-42-43-12-19(26(40)41)30-24(38)20-3-2-8-31(20)25(39)17(10-21(34)35)28-23(18)37/h4-7,16-20,33H,2-3,8-12H2,1H3,(H,27,32)(H,28,37)(H,29,36)(H,30,38)(H,34,35)(H,40,41)/t16-,17+,18+,19+,20+/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank 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
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay				Bioorg Med Chem Lett 10: 1171-3 (2000) BindingDB Entry DOI: 10.7270/Q2Q81C9V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087598 (2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H26N4O7/c33-25-15-14-24(31(25)17-19-4-2-1-3-5-19)27(35)30-23(28(36)37)16-18-6-10-21(11-7-18)29-26(34)20-8-12-22(13-9-20)32(38)39/h1-13,23-24H,14-17H2,(H,29,34)(H,30,35)(H,36,37)/t23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087604 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES Cc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(O)=O)cc2)c(Cl)n1 Show InChI InChI=1S/C28H27ClN4O5/c1-17-7-12-21(25(29)30-17)26(35)31-20-10-8-18(9-11-20)15-22(28(37)38)32-27(36)23-13-14-24(34)33(23)16-19-5-3-2-4-6-19/h2-12,22-23H,13-16H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t22-,23?/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
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087596 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES COc1ccc(C(=O)Nc2ccc(C[C@H](NC(=O)C3CCC(=O)N3Cc3ccccc3)C(O)=O)cc2)c(OC)n1 Show InChI InChI=1S/C29H30N4O7/c1-39-24-14-12-21(28(32-24)40-2)26(35)30-20-10-8-18(9-11-20)16-22(29(37)38)31-27(36)23-13-15-25(34)33(23)17-19-6-4-3-5-7-19/h3-12,14,22-23H,13,15-17H2,1-2H3,(H,30,35)(H,31,36)(H,37,38)/t22-,23?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095241 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)cc(c1O)-c1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C31H29N3O7/c35-23-12-8-21(9-13-23)24-17-28(37)34(30(24)39)22-10-6-19(7-11-22)16-25(31(40)41)32-29(38)26-14-15-27(36)33(26)18-20-4-2-1-3-5-20/h1-13,17,25-26,35,37,39H,14-16,18H2,(H,32,38)(H,40,41)/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	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095244 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1Cc2ccccc2C1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C29H27N3O5/c33-26-15-14-25(32(26)17-20-6-2-1-3-7-20)27(34)30-24(29(36)37)16-19-10-12-22(13-11-19)31-18-21-8-4-5-9-23(21)28(31)35/h1-13,24-25H,14-18H2,(H,30,34)(H,36,37)/t24-,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	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089024 ((8R,13S)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...) Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CCSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H38N4O7S/c1-17(33)32-14-8-20(18-4-6-19(34)7-5-18)23(32)25(36)30-21-9-15-40-16-22(26(37)38)31-27(39)28(10-2-3-11-28)12-13-29-24(21)35/h4-7,20-23,34H,2-3,8-16H2,1H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t20?,21-,22-,23?/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay				Bioorg Med Chem Lett 10: 1167-9 (2000) BindingDB Entry DOI: 10.7270/Q2V1241K
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095246 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)-n1c(O)ccc1O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C25H25N3O6/c29-21-11-10-20(27(21)15-17-4-2-1-3-5-17)24(32)26-19(25(33)34)14-16-6-8-18(9-7-16)28-22(30)12-13-23(28)31/h1-9,12-13,19-20,30-31H,10-11,14-15H2,(H,26,32)(H,33,34)/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	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087607 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccn2)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C27H26N4O5/c32-24-14-13-23(31(24)17-19-6-2-1-3-7-19)26(34)30-22(27(35)36)16-18-9-11-20(12-10-18)29-25(33)21-8-4-5-15-28-21/h1-12,15,22-23H,13-14,16-17H2,(H,29,33)(H,30,34)(H,35,36)/t22-,23?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089030 ((4R,12R)-12-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...) Show SMILES CCC1(CC)CCNC(=O)[C@H](CSSC[C@H](NC1=O)C(O)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1 Show InChI InChI=1S/C23H34N4O6S2/c1-3-23(4-2)9-10-25-20(30)17(12-34-35-13-18(21(31)32)27-22(23)33)26-19(29)16(24)11-14-5-7-15(28)8-6-14/h5-8,16-18,28H,3-4,9-13,24H2,1-2H3,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank 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
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay				Bioorg Med Chem Lett 10: 1171-3 (2000) BindingDB Entry DOI: 10.7270/Q2Q81C9V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087608 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc[nH]c2=O)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C27H26N4O6/c32-23-13-12-22(31(23)16-18-5-2-1-3-6-18)26(35)30-21(27(36)37)15-17-8-10-19(11-9-17)29-25(34)20-7-4-14-28-24(20)33/h1-11,14,21-22H,12-13,15-16H2,(H,28,33)(H,29,34)(H,30,35)(H,36,37)/t21-,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	4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095243 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1C(=O)c2ccncc2C1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H24N4O6/c33-24-11-10-23(31(24)16-18-4-2-1-3-5-18)25(34)30-22(28(37)38)14-17-6-8-19(9-7-17)32-26(35)20-12-13-29-15-21(20)27(32)36/h1-9,12-13,15,22-23H,10-11,14,16H2,(H,30,34)(H,37,38)/t22-,23-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087623 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2cccc(c2)C#N)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C29H26N4O5/c30-17-21-7-4-8-22(15-21)27(35)31-23-11-9-19(10-12-23)16-24(29(37)38)32-28(36)25-13-14-26(34)33(25)18-20-5-2-1-3-6-20/h1-12,15,24-25H,13-14,16,18H2,(H,31,35)(H,32,36)(H,37,38)/t24-,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	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089026 ((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CNC1=O)C(O)=O Show InChI InChI=1S/C22H30N4O6S2/c23-15(9-13-3-5-14(27)6-4-13)18(28)25-16-10-33-34-11-17(20(30)31)26-21(32)22(7-1-2-8-22)12-24-19(16)29/h3-6,15-17,27H,1-2,7-12,23H2,(H,24,29)(H,25,28)(H,26,32)(H,30,31)/t15-,16-,17-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay				Bioorg Med Chem Lett 10: 1171-3 (2000) BindingDB Entry DOI: 10.7270/Q2Q81C9V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087624 (2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...) Show SMILES CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C32H34N4O7/c1-20(37)33-26(17-22-9-13-25(38)14-10-22)30(40)34-24-11-7-21(8-12-24)18-27(32(42)43)35-31(41)28-15-16-29(39)36(28)19-23-5-3-2-4-6-23/h2-14,26-28,38H,15-19H2,1H3,(H,33,37)(H,34,40)(H,35,41)(H,42,43)/t26-,27+,28+/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	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087615 (2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccccc2)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H27N3O5/c32-25-16-15-24(31(25)18-20-7-3-1-4-8-20)27(34)30-23(28(35)36)17-19-11-13-22(14-12-19)29-26(33)21-9-5-2-6-10-21/h1-14,23-24H,15-18H2,(H,29,33)(H,30,34)(H,35,36)/t23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	6.30	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087628 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2ccc(Cl)cc2[N+]([O-])=O)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H25ClN4O7/c29-19-8-11-21(24(15-19)33(39)40)26(35)30-20-9-6-17(7-10-20)14-22(28(37)38)31-27(36)23-12-13-25(34)32(23)16-18-4-2-1-3-5-18/h1-11,15,22-23H,12-14,16H2,(H,30,35)(H,31,36)(H,37,38)/t22-,23?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087609 (2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...) Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C32H34N4O7/c1-20(37)33-26(17-22-9-13-25(38)14-10-22)30(40)34-24-11-7-21(8-12-24)18-27(32(42)43)35-31(41)28-15-16-29(39)36(28)19-23-5-3-2-4-6-23/h2-14,26-28,38H,15-19H2,1H3,(H,33,37)(H,34,40)(H,35,41)(H,42,43)/t26-,27-,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	8.20	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087595 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES Cc1ccc(cc1C(=O)Nc1ccc(C[C@H](NC(=O)C2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)[N+]([O-])=O Show InChI InChI=1S/C29H28N4O7/c1-18-7-12-22(33(39)40)16-23(18)27(35)30-21-10-8-19(9-11-21)15-24(29(37)38)31-28(36)25-13-14-26(34)32(25)17-20-5-3-2-4-6-20/h2-12,16,24-25H,13-15,17H2,1H3,(H,30,35)(H,31,36)(H,37,38)/t24-,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	11	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Inhibition of human VCAM and Ramos cell VLA-4 interaction				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087594 ((S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-ami...) Show SMILES OC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H25Cl2N3O5/c29-20-7-4-8-21(30)25(20)27(36)31-19-11-9-17(10-12-19)15-22(28(37)38)32-26(35)23-13-14-24(34)33(23)16-18-5-2-1-3-6-18/h1-12,22-23H,13-16H2,(H,31,36)(H,32,35)(H,37,38)/t22-,23?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089029 ((8R,13R)-13-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl...) Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O Show InChI InChI=1S/C25H34N4O7S2/c1-15(30)27-18(12-16-4-6-17(31)7-5-16)22(33)28-19-13-37-38-14-20(23(34)35)29-24(36)25(8-2-3-9-25)10-11-26-21(19)32/h4-7,18-20,31H,2-3,8-14H2,1H3,(H,26,32)(H,27,30)(H,28,33)(H,29,36)(H,34,35)/t18-,19-,20-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of VLA-4 binding to recombinant human VCAM using Ramos cell assay				Bioorg Med Chem Lett 10: 1171-3 (2000) BindingDB Entry DOI: 10.7270/Q2Q81C9V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50095250 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)N1CCCC1=O)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C25H27N3O5/c29-22-7-4-14-27(22)19-10-8-17(9-11-19)15-20(25(32)33)26-24(31)21-12-13-23(30)28(21)16-18-5-2-1-3-6-18/h1-3,5-6,8-11,20-21H,4,7,12-16H2,(H,26,31)(H,32,33)/t20-,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	16	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 binding to recombinant human VCAM by ramos cell assay				Bioorg Med Chem Lett 11: 1-4 (2001) BindingDB Entry DOI: 10.7270/Q2MS3V2H
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087597 (2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...) Show SMILES OC(=O)[C@H](Cc1ccc(NS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C27H26N4O8S/c32-25-15-14-24(30(25)17-19-4-2-1-3-5-19)26(33)28-23(27(34)35)16-18-6-8-20(9-7-18)29-40(38,39)22-12-10-21(11-13-22)31(36)37/h1-13,23-24,29H,14-17H2,(H,28,33)(H,34,35)/t23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087602 (2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...) Show SMILES OC(=O)[C@H](Cc1ccc(OCc2ccc(cc2)[N+]([O-])=O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H27N3O7/c32-26-15-14-25(30(26)17-20-4-2-1-3-5-20)27(33)29-24(28(34)35)16-19-8-12-23(13-9-19)38-18-21-6-10-22(11-7-21)31(36)37/h1-13,24-25H,14-18H2,(H,29,33)(H,34,35)/t24-,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	18	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089025 ((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCCNC1=O)C(O)=O Show InChI InChI=1S/C24H34N4O6S2/c25-17(12-15-4-6-16(29)7-5-15)20(30)27-18-13-35-36-14-19(22(32)33)28-23(34)24(8-1-2-9-24)10-3-11-26-21(18)31/h4-7,17-19,29H,1-3,8-14,25H2,(H,26,31)(H,27,30)(H,28,34)(H,32,33)/t17-,18-,19-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of VLA-4 binding to recombinant human VCAM using Ramos cell assay				Bioorg Med Chem Lett 10: 1171-3 (2000) BindingDB Entry DOI: 10.7270/Q2Q81C9V
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50087617 (2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...) Show SMILES OC(=O)[C@H](Cc1ccc(NS(=O)(=O)c2cccc(c2)C(F)(F)F)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C28H26F3N3O6S/c29-28(30,31)20-7-4-8-22(16-20)41(39,40)33-21-11-9-18(10-12-21)15-23(27(37)38)32-26(36)24-13-14-25(35)34(24)17-19-5-2-1-3-6-19/h1-12,16,23-24,33H,13-15,17H2,(H,32,36)(H,37,38)/t23-,24-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Antagonistic activity against VLA-4 (derived from ramos cells) binding to recombinant human VCAM by ELISA assay				Bioorg Med Chem Lett 10: 729-33 (2000) BindingDB Entry DOI: 10.7270/Q2125TXJ
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089023 ((8S,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...) Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSCC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H38N4O7S/c1-17(33)32-14-8-20(18-4-6-19(34)7-5-18)23(32)25(36)30-22-16-40-15-9-21(26(37)38)31-27(39)28(10-2-3-11-28)12-13-29-24(22)35/h4-7,20-23,34H,2-3,8-16H2,1H3,(H,29,35)(H,30,36)(H,31,39)(H,37,38)/t20?,21-,22-,23?/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Compound was evaluated for VCAM-VLA-4 antagonistic activity using Ramos cell assay				Bioorg Med Chem Lett 10: 1167-9 (2000) BindingDB Entry DOI: 10.7270/Q2V1241K
					More data for this Ligand-Target Pair

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