BDBM50093025 (S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-Acetylamino-3-carboxy-propionylamino)-3-carboxy-propionylamino]-3-methyl-pentanoylamino}-3-methyl-butyryl)-4-(naphthalen-1-ylmethoxy)-pyrrolidine-2-carbonyl]-amino}-pentanoic acid::CHEMBL73787

SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1cccc2ccccc12)C(O)=O

InChI Key: InChIKey=NEGPXGZLXXYZHW-WWFQIBHQSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50093025   

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
Hepatitis C virus serine protease, NS3/NS4A (Hepatitis C virus)	BDBM50093025 ((S)-2-{[(2S,4R)-1-((S)-2-{(2S,3S)-2-[(S)-2-((S)-2-...) Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)CC)C(C)C)OCc1cccc2ccccc12)C(O)=O Show InChI InChI=1S/C42H58N6O13/c1-7-12-29(42(59)60)44-39(56)32-17-27(61-21-26-15-11-14-25-13-9-10-16-28(25)26)20-48(32)41(58)35(22(3)4)46-40(57)36(23(5)8-2)47-38(55)31(19-34(52)53)45-37(54)30(18-33(50)51)43-24(6)49/h9-11,13-16,22-23,27,29-32,35-36H,7-8,12,17-21H2,1-6H3,(H,43,49)(H,44,56)(H,45,54)(H,46,57)(H,47,55)(H,50,51)(H,52,53)(H,59,60)/t23-,27+,29-,30-,31-,32-,35-,36-/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	390	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Curated by ChEMBL					Assay Description Inhibitory activity against NS3 protease complexed with NS4A cofactor peptide (NS3-4A pep)				Bioorg Med Chem Lett 10: 2267-70 (2001) BindingDB Entry DOI: 10.7270/Q2S1831T
					More data for this Ligand-Target Pair