Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Integrin alpha-5/beta-1' and Ligand = 'BDBM50233955'   

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-5/beta-1 (Homo sapiens (Human))	BDBM50233955 (CHEMBL4095441) Show SMILES CCN(CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C)CCOCCOCCOCc1cn(CCCCN2C[C@@H]3C[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N3)nn1 |r| Show InChI InChI=1S/C50H72FN15O11/c1-4-64(15-12-54-49(74)44-30(2)39(57-31(44)3)24-36-35-22-32(51)9-10-37(35)60-45(36)70)16-17-75-18-19-76-20-21-77-29-34-28-66(63-62-34)14-6-5-13-65-27-33-23-41(65)48(73)61-38(8-7-11-55-50(52)53)46(71)56-26-42(67)59-40(25-43(68)69)47(72)58-33/h9-10,22,24,28,33,38,40-41,57H,4-8,11-21,23,25-27,29H2,1-3H3,(H,54,74)(H,56,71)(H,58,72)(H,59,67)(H,60,70)(H,61,73)(H,68,69)(H4,52,53,55)/b36-24-/t33-,38-,40-,41-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	101	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Parma Curated by ChEMBL					Assay Description Displacement of biotinylated fibronectin from recombinant human integrin alpha5beta1 dark incubated for 3 hrs by solid-phase receptor binding assay				J Med Chem 60: 248-262 (2017) Article DOI: 10.1021/acs.jmedchem.6b01266 BindingDB Entry DOI: 10.7270/Q2CC12ZK
					More data for this Ligand-Target Pair