BDBM50378276 CHEMBL582898

SMILES: C[C@@H](NC(=O)N1CCN(CC1)C(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(Cc1cccc2ccccc12)Cc1cccc2ccccc12

InChI Key: InChIKey=NTLRDQCSNBXSDJ-SAIUNTKASA-N

Data: 1 IC50

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Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50378276   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Asparaginyl Endopeptidase (AE) (Ixodes ricinus)	BDBM50378276 (CHEMBL582898) Show SMILES C[C@@H](NC(=O)N1CCN(CC1)C(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(N)=O)C(=O)C=CC(=O)N(Cc1cccc2ccccc12)Cc1cccc2ccccc12 |r,w:36.37| Show InChI InChI=1S/C47H50N8O8/c1-32(50-46(61)52-24-26-53(27-25-52)47(62)63-31-34-12-4-3-5-13-34)44(59)49-33(2)45(60)51-55(30-41(48)56)43(58)23-22-42(57)54(28-37-18-10-16-35-14-6-8-20-39(35)37)29-38-19-11-17-36-15-7-9-21-40(36)38/h3-23,32-33H,24-31H2,1-2H3,(H2,48,56)(H,49,59)(H,50,61)(H,51,60)/t32-,33+/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.370	n/a	n/a	n/a	n/a	n/a	n/a
Georgia Institute of Technology Curated by ChEMBL					Assay Description Inhibition of Ixodes ricinus asparaginyl endopeptidases				J Med Chem 52: 7192-210 (2009) Article DOI: 10.1021/jm900849h BindingDB Entry DOI: 10.7270/Q20C4WQ3
					More data for this Ligand-Target Pair