Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-V/beta-5' and Ligand = 'BDBM50545184'   

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-V/beta-5 (Homo sapiens (Human))	BDBM50545184 (CHEMBL4642869) Show SMILES OC(=O)C(F)(F)F.NC(=N)NCCC[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC1=O |r| Show InChI InChI=1S/C28H40N8O7.C2HF3O2/c29-27(30)31-13-7-10-18-23(40)32-16-21(37)33-20(15-22(38)39)24(41)34-19(14-17-8-3-1-4-9-17)25(42)36-28(26(43)35-18)11-5-2-6-12-28;3-2(4,5)1(6)7/h1,3-4,8-9,18-20H,2,5-7,10-16H2,(H,32,40)(H,33,37)(H,34,41)(H,35,43)(H,36,42)(H,38,39)(H4,29,30,31);(H,6,7)/t18-,19+,20-;/m0./s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
Division of Organic Chemistry CSIR-National Chemical Laboratory (NCL) Curated by ChEMBL					Assay Description Inhibition of vitronectin binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta5 (Gly24 to Asn719 residues) expressed in CHO c...				Bioorg Med Chem Lett 30: (2020) Article DOI: 10.1016/j.bmcl.2020.127039 BindingDB Entry DOI: 10.7270/Q2RJ4P16
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