Compile Data Set for Download or QSAR

Found 198 hits with Last Name = 'trilles' and Initial = 'r'   

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))	BDBM50108227 ((S)-2-[((R)-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 Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in Ramos cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					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))	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))	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))	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/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))	BDBM50108219 ((5S,8R,13R)-8-[(S)-2-Acetylamino-3-(4-hydroxy-phen...) Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](CSSC[C@H](NC2=O)C(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=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 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
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in Ramos cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					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))	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))	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))	BDBM50108221 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1cccc(O)c1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C33H34N4O7/c38-26-8-4-7-25(20-26)32(42)36-17-15-35(16-18-36)31(41)24-11-9-22(10-12-24)19-27(33(43)44)34-30(40)28-13-14-29(39)37(28)21-23-5-2-1-3-6-23/h1-12,20,27-28,38H,13-19,21H2,(H,34,40)(H,43,44)/t27-,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	3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in Ramos cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50108230 ((S)-3-[4-(4-Benzoyl-piperazine-1-carbonyl)-phenyl]...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C33H34N4O6/c38-29-16-15-28(37(29)22-24-7-3-1-4-8-24)30(39)34-27(33(42)43)21-23-11-13-26(14-12-23)32(41)36-19-17-35(18-20-36)31(40)25-9-5-2-6-10-25/h1-14,27-28H,15-22H2,(H,34,39)(H,42,43)/t27-,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	3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in ELISA cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50108231 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccc(O)cc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C33H34N4O7/c38-26-12-10-25(11-13-26)32(42)36-18-16-35(17-19-36)31(41)24-8-6-22(7-9-24)20-27(33(43)44)34-30(40)28-14-15-29(39)37(28)21-23-4-2-1-3-5-23/h1-13,27-28,38H,14-21H2,(H,34,40)(H,43,44)/t27-,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	3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in ELISA cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					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/beta-1 (Homo sapiens (Human))	BDBM50108218 ((S)-3-[4-(2-Acetyl-phenylcarbamoyl)-phenyl]-2-[((S...) Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C30H29N3O6/c1-19(34)23-9-5-6-10-24(23)31-28(36)22-13-11-20(12-14-22)17-25(30(38)39)32-29(37)26-15-16-27(35)33(26)18-21-7-3-2-4-8-21/h2-14,25-26H,15-18H2,1H3,(H,31,36)(H,32,37)(H,38,39)/t25-,26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in ELISA cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50108222 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C34H36N4O7/c1-45-27-13-11-26(12-14-27)33(42)37-19-17-36(18-20-37)32(41)25-9-7-23(8-10-25)21-28(34(43)44)35-31(40)29-15-16-30(39)38(29)22-24-5-3-2-4-6-24/h2-14,28-29H,15-22H2,1H3,(H,35,40)(H,43,44)/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	4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in Ramos cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					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
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM50380736 (CHEMBL2017828) Show SMILES O=C(CN1c2ccccc2-n2c(nnc2-c2ccccc2)C(Cc2c[nH]c3ccccc23)C1=O)N1CCCCC1CC1CCCCC1 Show InChI InChI=1S/C39H42N6O2/c46-36(43-22-12-11-17-30(43)23-27-13-3-1-4-14-27)26-44-34-20-9-10-21-35(34)45-37(28-15-5-2-6-16-28)41-42-38(45)32(39(44)47)24-29-25-40-33-19-8-7-18-31(29)33/h2,5-10,15-16,18-21,25,27,30,32,40H,1,3-4,11-14,17,22-24,26H2	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.24	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting				Bioorg Med Chem Lett 22: 2943-7 (2012) Article DOI: 10.1016/j.bmcl.2012.02.049 BindingDB Entry DOI: 10.7270/Q2K35VP4
					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/beta-1 (Homo sapiens (Human))	BDBM50108223 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES CCN(CC)C(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C35H40N4O7/c1-3-38(4-2)34(44)28(20-24-12-16-27(40)17-13-24)36-32(42)26-14-10-23(11-15-26)21-29(35(45)46)37-33(43)30-18-19-31(41)39(30)22-25-8-6-5-7-9-25/h5-17,28-30,40H,3-4,18-22H2,1-2H3,(H,36,42)(H,37,43)(H,45,46)/t28?,29-,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	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in ELISA cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					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))	BDBM50108233 ((S)-3-{4-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-p...) 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	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in ELISA cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50108236 ((S)-3-[4-(4-Acetyl-piperazine-1-carbonyl)-phenyl]-...) Show SMILES CC(=O)N1CCN(CC1)C(=O)c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C28H32N4O6/c1-19(33)30-13-15-31(16-14-30)27(36)22-9-7-20(8-10-22)17-23(28(37)38)29-26(35)24-11-12-25(34)32(24)18-21-5-3-2-4-6-21/h2-10,23-24H,11-18H2,1H3,(H,29,35)(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	7	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in ELISA cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					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
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM50380725 (CHEMBL2017832) Show SMILES COCCC1CCCCN1C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2n[nH]c3ccccc23)C1=O |r| Show InChI InChI=1S/C34H35N7O3/c1-44-20-18-24-13-9-10-19-39(24)31(42)22-40-29-16-7-8-17-30(29)41-32(23-11-3-2-4-12-23)37-38-33(41)26(34(40)43)21-28-25-14-5-6-15-27(25)35-36-28/h2-8,11-12,14-17,24,26H,9-10,13,18-22H2,1H3,(H,35,36)/t24?,26-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.90	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting				Bioorg Med Chem Lett 22: 2943-7 (2012) Article DOI: 10.1016/j.bmcl.2012.02.049 BindingDB Entry DOI: 10.7270/Q2K35VP4
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50338523 (CHEMBL1683578 | N-(1-methyl-1H-pyrazol-3-yl)-1-(3-...) Show SMILES Cn1ccc(NC(=O)c2cn(Cc3cccc(c3)C(F)(F)F)cn2)n1 Show InChI InChI=1S/C16H14F3N5O/c1-23-6-5-14(22-23)21-15(25)13-9-24(10-20-13)8-11-3-2-4-12(7-11)16(17,18)19/h2-7,9-10H,8H2,1H3,(H,21,22,25)	PDB UniProtKB/SwissProt 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
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of rat liver SCD1 using [3H]-stearoylCoA				Bioorg Med Chem Lett 21: 1621-5 (2011) Article DOI: 10.1016/j.bmcl.2011.01.113 BindingDB Entry DOI: 10.7270/Q2571C9J
					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))	BDBM50108232 ((S)-3-[4-(4-Benzenesulfonyl-piperazine-1-carbonyl)...) Show SMILES OC(=O)[C@H](Cc1ccc(cc1)C(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1)NC(=O)[C@@H]1CCC(=O)N1Cc1ccccc1 Show InChI InChI=1S/C32H34N4O7S/c37-29-16-15-28(36(29)22-24-7-3-1-4-8-24)30(38)33-27(32(40)41)21-23-11-13-25(14-12-23)31(39)34-17-19-35(20-18-34)44(42,43)26-9-5-2-6-10-26/h1-14,27-28H,15-22H2,(H,33,38)(H,40,41)/t27-,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	11	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in ELISA cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50338522 (5-methyl-N-(1-methyl-1H-pyrazol-3-yl)-1-(3-(triflu...) Show SMILES Cc1c(ncn1Cc1cccc(c1)C(F)(F)F)C(=O)Nc1ccn(C)n1 Show InChI InChI=1S/C17H16F3N5O/c1-11-15(16(26)22-14-6-7-24(2)23-14)21-10-25(11)9-12-4-3-5-13(8-12)17(18,19)20/h3-8,10H,9H2,1-2H3,(H,22,23,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11.8	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of rat liver SCD1 using [3H]-stearoylCoA				Bioorg Med Chem Lett 21: 1621-5 (2011) Article DOI: 10.1016/j.bmcl.2011.01.113 BindingDB Entry DOI: 10.7270/Q2571C9J
					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/beta-1 (Homo sapiens (Human))	BDBM50108225 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES COc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C33H36N4O8S/c1-45-26-11-13-27(14-12-26)46(43,44)36-19-17-35(18-20-36)32(40)25-9-7-23(8-10-25)21-28(33(41)42)34-31(39)29-15-16-30(38)37(29)22-24-5-3-2-4-6-24/h2-14,28-29H,15-22H2,1H3,(H,34,39)(H,41,42)/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	12	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in Ramos cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50108227 ((S)-2-[((R)-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	12	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in ELISA cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50108227 ((S)-2-[((R)-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	12	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of Very late antigen 4 of Ramos cell adhesion to vascular cell adhesion molecule 1				Bioorg Med Chem Lett 12: 1679-82 (2002) BindingDB Entry DOI: 10.7270/Q2736Q6G
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (RAT)	BDBM50380728 (CHEMBL2017835) Show SMILES Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2c3ccccc3-n3c(nnc3-c3ccccc3)[C@H](Cc3n[nH]c4ccccc34)C2=O)c1 |r| Show InChI InChI=1S/C40H39N7O2/c1-26-20-27(2)22-28(21-26)23-30-14-10-11-19-45(30)37(48)25-46-35-17-8-9-18-36(35)47-38(29-12-4-3-5-13-29)43-44-39(47)32(40(46)49)24-34-31-15-6-7-16-33(31)41-42-34/h3-9,12-13,15-18,20-22,30,32H,10-11,14,19,23-25H2,1-2H3,(H,41,42)/t30-,32+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14.7	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [125I]-CCK-2 from rat CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting				Bioorg Med Chem Lett 22: 2943-7 (2012) Article DOI: 10.1016/j.bmcl.2012.02.049 BindingDB Entry DOI: 10.7270/Q2K35VP4
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50338524 (1-(4-chloro-3-(trifluoromethyl)benzyl)-N-(1-methyl...) Show SMILES Cn1ccc(NC(=O)c2cn(Cc3ccc(Cl)c(c3)C(F)(F)F)cn2)n1 Show InChI InChI=1S/C16H13ClF3N5O/c1-24-5-4-14(23-24)22-15(26)13-8-25(9-21-13)7-10-2-3-12(17)11(6-10)16(18,19)20/h2-6,8-9H,7H2,1H3,(H,22,23,26)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of rat liver SCD1 using [3H]-stearoylCoA				Bioorg Med Chem Lett 21: 1621-5 (2011) Article DOI: 10.1016/j.bmcl.2011.01.113 BindingDB Entry DOI: 10.7270/Q2571C9J
					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/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/beta-1 (Homo sapiens (Human))	BDBM50087601 (2-[1-benzyl-2-oxo-(5S)-dihydro-1H-5-pyrrolylcarbox...) Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1 Show InChI InChI=1S/C33H36N4O7/c1-21(38)35-27(17-23-11-13-26(39)14-12-23)31(41)34-19-24-9-7-22(8-10-24)18-28(33(43)44)36-32(42)29-15-16-30(40)37(29)20-25-5-3-2-4-6-25/h2-14,27-29,39H,15-20H2,1H3,(H,34,41)(H,35,38)(H,36,42)(H,43,44)/t27-,28-,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	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
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM50380728 (CHEMBL2017835) Show SMILES Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2c3ccccc3-n3c(nnc3-c3ccccc3)[C@H](Cc3n[nH]c4ccccc34)C2=O)c1 |r| Show InChI InChI=1S/C40H39N7O2/c1-26-20-27(2)22-28(21-26)23-30-14-10-11-19-45(30)37(48)25-46-35-17-8-9-18-36(35)47-38(29-12-4-3-5-13-29)43-44-39(47)32(40(46)49)24-34-31-15-6-7-16-33(31)41-42-34/h3-9,12-13,15-18,20-22,30,32H,10-11,14,19,23-25H2,1-2H3,(H,41,42)/t30-,32+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	20.3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting				Bioorg Med Chem Lett 22: 2943-7 (2012) Article DOI: 10.1016/j.bmcl.2012.02.049 BindingDB Entry DOI: 10.7270/Q2K35VP4
					More data for this Ligand-Target Pair
Cholecystokinin receptor type A (Homo sapiens (Human))	BDBM50329179 (2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...) Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O |r| Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23.6	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting				Bioorg Med Chem Lett 22: 2943-7 (2012) Article DOI: 10.1016/j.bmcl.2012.02.049 BindingDB Entry DOI: 10.7270/Q2K35VP4
					More data for this Ligand-Target Pair
Acyl-CoA desaturase 1 (Rattus norvegicus (Rat))	BDBM50338525 (CHEMBL1683580 | N-(2-methyl-2H-1,2,3-triazol-4-yl)...) Show SMILES Cn1ncc(NC(=O)c2cn(Cc3cccc(c3)C(F)(F)F)cn2)n1 Show InChI InChI=1S/C15H13F3N6O/c1-23-20-6-13(22-23)21-14(25)12-8-24(9-19-12)7-10-3-2-4-11(5-10)15(16,17)18/h2-6,8-9H,7H2,1H3,(H,21,22,25)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of rat liver SCD1 using [3H]-stearoylCoA				Bioorg Med Chem Lett 21: 1621-5 (2011) Article DOI: 10.1016/j.bmcl.2011.01.113 BindingDB Entry DOI: 10.7270/Q2571C9J
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50108235 ((S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)...) Show SMILES C[C@H](NC(=O)c1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(O)=O)cc1)c1ccccc1 Show InChI InChI=1S/C30H31N3O5/c1-20(23-10-6-3-7-11-23)31-28(35)24-14-12-21(13-15-24)18-25(30(37)38)32-29(36)26-16-17-27(34)33(26)19-22-8-4-2-5-9-22/h2-15,20,25-26H,16-19H2,1H3,(H,31,35)(H,32,36)(H,37,38)/t20-,25-,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	27	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Inc. Curated by ChEMBL					Assay Description Concentration required to inhibit the VCAM-Very late antigen4 (VLA4) interaction in ELISA cell-based assay				Bioorg Med Chem Lett 12: 137-40 (2001) BindingDB Entry DOI: 10.7270/Q2QN6825
					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	28	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))	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	28	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

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