BDBM9751 2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deriv. 22::tert-butyl N-[(2S)-1-[(3S)-3-({1-[({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxohexan-2-yl}carbamoyl)-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

SMILES: CCCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1

InChI Key: InChIKey=YFYHDVOVFZQTQE-UKRMLWEFSA-N

Data: 1 KI

PDB links: 3 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

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 = 9751   

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
HCV NS3-NS4A Serine Proteinase (Hepatitis C virus (HCV genotype 1a, isolate H))	BDBM9751 (2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deri...) Show SMILES CCCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r,TLB:15:14:11.10:13| Show InChI InChI=1S/C37H56N6O8/c1-10-11-17-25(29(45)32(47)38-21-26(44)40-27(33(48)42(8)9)22-15-13-12-14-16-22)39-31(46)28-23-18-19-24(20-23)43(28)34(49)30(36(2,3)4)41-35(50)51-37(5,6)7/h12-16,23-25,27-28,30H,10-11,17-21H2,1-9H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t23?,24?,25?,27-,28-,30+/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	81	-9.83	n/a	n/a	n/a	n/a	n/a	6.5	30
Schering-Plough Research Institute					Assay Description Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...				Bioorg Med Chem Lett 16: 1628-32 (2006) Article DOI: 10.1016/j.bmcl.2005.12.046 BindingDB Entry DOI: 10.7270/Q2B856BB
					More data for this Ligand-Target Pair