Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Neutrophil elastase' and Ligand = 'BDBM50211725'   

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
Neutrophil elastase (Homo sapiens (Human))	BDBM50211725 ((2S)-2-{[(3S,9S,12S,15S,18S,21R,26R,29S,32S)-21-[(...) Show SMILES CCCC[C@H](N)C(=O)N[C@H]1CSSC[C@H](N[C@@H](Cc2ccc(O)cc2)C(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC1=O)[C@@H](C)O)[C@@H](C)CC Show InChI InChI=1S/C51H80N12O15S2/c1-6-8-11-31(52)43(69)58-35-24-79-80-25-39(55-33(51(77)78)22-29-14-16-30(66)17-15-29)59-44(70)32(18-19-38(53)67)56-47(73)36-12-9-20-62(36)49(75)37-13-10-21-63(37)50(76)40(26(3)7-2)60-45(71)34(23-64)57-42(68)27(4)54-48(74)41(28(5)65)61-46(35)72/h14-17,26-28,31-37,39-41,55,64-66H,6-13,18-25,52H2,1-5H3,(H2,53,67)(H,54,74)(H,56,73)(H,57,68)(H,58,69)(H,59,70)(H,60,71)(H,61,72)(H,77,78)/t26-,27-,28+,31-,32-,33-,34-,35-,36-,37-,39+,40-,41-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	65	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Imperial College London Curated by ChEMBL					Assay Description Inhibition of human leukocyte elastase				Bioorg Med Chem 15: 4618-28 (2007) Article DOI: 10.1016/j.bmc.2007.03.082 BindingDB Entry DOI: 10.7270/Q2D21ZFT
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