Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50108232'   

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))	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
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	2.20E+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