BDBM9700 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}-N-({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)-2-oxohexanamide::tetrahydroisoquinoline-based macrocyclic inhibitor 23

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)N(C)C)c1ccccc1

InChI Key: InChIKey=NUCHWCYHUPYULI-HDRUWMPFSA-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 = 9700   

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))	BDBM9700 (3-{[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-dia...) 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)N(C)C)c1ccccc1 |r| Show InChI InChI=1S/C43H58N6O8/c1-4-15-33(39(52)41(54)44-26-36(51)47-37(42(55)48(2)3)28-16-9-7-10-17-28)45-40(53)34-25-30-21-22-32-24-31(30)27-49(34)43(56)38(29-18-11-8-12-19-29)46-35(50)20-13-5-6-14-23-57-32/h7,9-10,16-17,21-22,24,29,33-34,37-38H,4-6,8,11-15,18-20,23,25-27H2,1-3H3,(H,44,54)(H,45,53)(H,46,50)(H,47,51)/t33?,34-,37-,38-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	21	-10.6	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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