BDBM9699 (2S)-2-[2-(3-{[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.0^{16,20}]henicosa-13(21),14,16(20)-trien-18-yl]formamido}-2-oxohexanamido)acetamido]-2-phenylacetic acid::tetrahydroisoquinoline-based macrocyclic inhibitor 22

SMILES: CCCC(NC(=O)[C@@H]1Cc2ccc3OCCCCCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1Cc2c3)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1

InChI Key: InChIKey=YQRXHHYPBWDIBF-KPMNLTOXSA-N

Data: 1 KI

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 = 9699   

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))	BDBM9699 ((2S)-2-[2-(3-{[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-...) Show SMILES CCCC(NC(=O)[C@@H]1Cc2ccc3OCCCCCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1Cc2c3)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1 |r| Show InChI InChI=1S/C41H53N5O9/c1-2-13-31(37(49)39(51)42-24-34(48)45-36(41(53)54)27-16-9-6-10-17-27)43-38(50)32-23-28-19-20-30-22-29(28)25-46(32)40(52)35(26-14-7-5-8-15-26)44-33(47)18-11-3-4-12-21-55-30/h6,9-10,16-17,19-20,22,26,31-32,35-36H,2-5,7-8,11-15,18,21,23-25H2,1H3,(H,42,51)(H,43,50)(H,44,47)(H,45,48)(H,53,54)/t31?,32-,35-,36-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	15	-10.8	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...				J Med Chem 49: 567-74 (2006) Article DOI: 10.1021/jm050520a BindingDB Entry DOI: 10.7270/Q2QJ7FJV
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