Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4/beta-1' and Ligand = 'BDBM50114290'   

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))	BDBM50114290 ((S)-2-(4,6-Dimethoxy-[1,3,5]triazin-2-ylamino)-3-[...) Show SMILES COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(F)cccc3C(F)(F)F)cc2)C(O)=O)nc(OC)n1 Show InChI InChI=1S/C22H19F4N5O5/c1-35-20-29-19(30-21(31-20)36-2)28-15(18(33)34)10-11-6-8-12(9-7-11)27-17(32)16-13(22(24,25)26)4-3-5-14(16)23/h3-9,15H,10H2,1-2H3,(H,27,32)(H,33,34)(H,28,29,30,31)/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
Celltech R&D Ltd Curated by ChEMBL					Assay Description Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.				Bioorg Med Chem Lett 12: 1591-4 (2002) BindingDB Entry DOI: 10.7270/Q23T9JHK
					More data for this Ligand-Target Pair
Integrin alpha-4/beta-1 (Homo sapiens (Human))	BDBM50114290 ((S)-2-(4,6-Dimethoxy-[1,3,5]triazin-2-ylamino)-3-[...) Show SMILES COc1nc(N[C@@H](Cc2ccc(NC(=O)c3c(F)cccc3C(F)(F)F)cc2)C(O)=O)nc(OC)n1 Show InChI InChI=1S/C22H19F4N5O5/c1-35-20-29-19(30-21(31-20)36-2)28-15(18(33)34)10-11-6-8-12(9-7-11)27-17(32)16-13(22(24,25)26)4-3-5-14(16)23/h3-9,15H,10H2,1-2H3,(H,27,32)(H,33,34)(H,28,29,30,31)/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	4.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Celltech R&D Ltd Curated by ChEMBL					Assay Description Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.				Bioorg Med Chem Lett 12: 1591-4 (2002) BindingDB Entry DOI: 10.7270/Q23T9JHK
					More data for this Ligand-Target Pair