Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50108236'   

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))	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))	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	5.50E+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