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BDBM50096732 4-[3-Carboxy-2-(3-carboxy-propionylamino)-propionylamino]-4-[1-(2,2-dimethyl-1-{3-methyl-1-[3,3,3-trifluoro-1-(1-naphthalen-2-yl-propylaminooxalyl)-propylcarbamoyl]-butylcarbamoyl}-propylcarbamoyl)-2-o-tolyl-ethylcarbamoyl]-butyric acid::CHEMBL412493

SMILES: CC[C@H](NC(=O)C(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)c1ccc2ccccc2c1

InChI Key: InChIKey=GOWAZEHKZOVILU-DAZOYDDBSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50096732   
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)		BDBM50096732
PNG
(4-[3-Carboxy-2-(3-carboxy-propionylamino)-propiony...)
Show SMILES CC[C@H](NC(=O)C(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)c1ccc2ccccc2c1
Show InChI InChI=1S/C53H68F3N7O14/c1-8-34(33-18-17-30-14-11-12-16-32(30)24-33)58-50(76)44(71)39(27-53(54,55)56)62-47(73)36(23-28(2)3)61-51(77)45(52(5,6)7)63-49(75)37(25-31-15-10-9-13-29(31)4)60-46(72)35(19-21-41(65)66)59-48(74)38(26-43(69)70)57-40(64)20-22-42(67)68/h9-18,24,28,34-39,45H,8,19-23,25-27H2,1-7H3,(H,57,64)(H,58,76)(H,59,74)(H,60,72)(H,61,77)(H,62,73)(H,63,75)(H,65,66)(H,67,68)(H,69,70)/t34-,35-,36-,37-,38-,39+,45+/m0/s1
PDB

UniProtKB/TrEMBL

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PC cid
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UniChem

Similars
PubMed
n/an/a 8n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...

Bioorg Med Chem Lett 11: 355-7 (2001)


BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair