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BDBM50096730 4-[3-Carboxy-2-(3-carboxy-propionylamino)-propionylamino]-4-[1-(2,2-dimethyl-1-{3-methyl-1-[3,3,3-trifluoro-1-(1-phenyl-ethylaminooxalyl)-propylcarbamoyl]-butylcarbamoyl}-propylcarbamoyl)-2-o-tolyl-ethylcarbamoyl]-butyric acid::CHEMBL263772

SMILES: CC(C)C[C@H](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)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1

InChI Key: InChIKey=MKZMSPZMLQRZHL-FMKAGAGGSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50096730   
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)		BDBM50096730
PNG
(4-[3-Carboxy-2-(3-carboxy-propionylamino)-propiony...)
Show SMILES CC(C)C[C@H](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)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C48H64F3N7O14/c1-25(2)21-31(42(68)57-34(24-48(49,50)51)39(66)45(71)52-27(4)28-14-9-8-10-15-28)56-46(72)40(47(5,6)7)58-44(70)32(22-29-16-12-11-13-26(29)3)55-41(67)30(17-19-36(60)61)54-43(69)33(23-38(64)65)53-35(59)18-20-37(62)63/h8-16,25,27,30-34,40H,17-24H2,1-7H3,(H,52,71)(H,53,59)(H,54,69)(H,55,67)(H,56,72)(H,57,68)(H,58,70)(H,60,61)(H,62,63)(H,64,65)/t27-,30-,31-,32-,33-,34+,40+/m0/s1
PDB

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 4n/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 variant with Y181C plus K103N mutatio...

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


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