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BDBM50150602 3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-5-{1-[2-(2-amino-acetylamino)-2-oxo-acetyl]-butylcarbamoyl}-1-{(S)-3-methyl-2-[(S)-3-methyl-2-(5-tetrazol-1-yl-pentanoylamino)-butyrylamino]-butyryl}-pyrrolidin-3-yl ester::CHEMBL2371774

SMILES: CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC(=O)CN

InChI Key: InChIKey=XKVIDPKRHYYTLN-NWFBNIHCSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50150602   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50150602
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCn1cnnn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC(=O)CN
Show InChI InChI=1S/C39H57N11O9/c1-6-11-28(34(53)37(56)44-31(52)19-40)42-35(54)29-18-27(59-39(58)48-17-15-25-12-7-8-13-26(25)20-48)21-50(29)38(57)33(24(4)5)45-36(55)32(23(2)3)43-30(51)14-9-10-16-49-22-41-46-47-49/h7-8,12-13,22-24,27-29,32-33H,6,9-11,14-21,40H2,1-5H3,(H,42,54)(H,43,51)(H,45,55)(H,44,52,56)/t27-,28+,29+,32+,33+/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

Article
PubMed
74n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibitory potency against HCV NS3 protease


Bioorg Med Chem Lett 14: 4333-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.078
BindingDB Entry DOI: 10.7270/Q2TX3DVP
More data for this
Ligand-Target Pair