Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50104533'   

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))	BDBM50104533 (3-[5-(2-Carboxy-ethyl)-3-((S)-3-methyl-1-{2-[4-(3-...) Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C1=NOC(CCC(O)=O)(CCC(O)=O)C1 |t:28| Show InChI InChI=1S/C30H38N4O7/c1-19(2)16-24(25-18-30(41-34-25,14-12-27(36)37)15-13-28(38)39)32-26(35)17-21-8-10-22(11-9-21)31-29(40)33-23-7-5-4-6-20(23)3/h4-11,19,24H,12-18H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H2,31,33,40)/t24-/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	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Alpha4-beta1 integrin in Jurkat cells				Bioorg Med Chem Lett 11: 2593-6 (2001) BindingDB Entry DOI: 10.7270/Q2H41SQZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50104533 (3-[5-(2-Carboxy-ethyl)-3-((S)-3-methyl-1-{2-[4-(3-...) Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C1=NOC(CCC(O)=O)(CCC(O)=O)C1 |t:28| Show InChI InChI=1S/C30H38N4O7/c1-19(2)16-24(25-18-30(41-34-25,14-12-27(36)37)15-13-28(38)39)32-26(35)17-21-8-10-22(11-9-21)31-29(40)33-23-7-5-4-6-20(23)3/h4-11,19,24H,12-18H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H2,31,33,40)/t24-/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	67	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Alpha4-beta1 integrin in Jurkat cells				Bioorg Med Chem Lett 11: 2593-6 (2001) BindingDB Entry DOI: 10.7270/Q2H41SQZ
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50104533 (3-[5-(2-Carboxy-ethyl)-3-((S)-3-methyl-1-{2-[4-(3-...) Show SMILES CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C1=NOC(CCC(O)=O)(CCC(O)=O)C1 |t:28| Show InChI InChI=1S/C30H38N4O7/c1-19(2)16-24(25-18-30(41-34-25,14-12-27(36)37)15-13-28(38)39)32-26(35)17-21-8-10-22(11-9-21)31-29(40)33-23-7-5-4-6-20(23)3/h4-11,19,24H,12-18H2,1-3H3,(H,32,35)(H,36,37)(H,38,39)(H2,31,33,40)/t24-/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	347	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Alpha4-beta1 integrin in Jurkat cells				Bioorg Med Chem Lett 11: 2593-6 (2001) BindingDB Entry DOI: 10.7270/Q2H41SQZ
					More data for this Ligand-Target Pair