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BDBM50096729 (S)-4-((S)-1-{(S)-1-[(S)-1-((R)-1-Benzylaminooxalyl-3,3,3-trifluoro-propylcarbamoyl)-3-methyl-butylcarbamoyl]-2,2-dimethyl-propylcarbamoyl}-2-o-tolyl-ethylcarbamoyl)-4-[(S)-3-carboxy-2-(3-carboxy-propionylamino)-propionylamino]-butyric acid::CHEMBL262654

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)NCc1ccccc1

InChI Key: InChIKey=FRGWURYHPUCUDI-VNKKIWOVSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50096729   
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)
BDBM50096729
PNG
((S)-4-((S)-1-{(S)-1-[(S)-1-((R)-1-Benzylaminooxaly...)
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)NCc1ccccc1
Show InChI InChI=1S/C47H62F3N7O14/c1-25(2)20-30(41(67)56-33(23-47(48,49)50)38(65)44(70)51-24-27-13-8-7-9-14-27)55-45(71)39(46(4,5)6)57-43(69)31(21-28-15-11-10-12-26(28)3)54-40(66)29(16-18-35(59)60)53-42(68)32(22-37(63)64)52-34(58)17-19-36(61)62/h7-15,25,29-33,39H,16-24H2,1-6H3,(H,51,70)(H,52,58)(H,53,68)(H,54,66)(H,55,71)(H,56,67)(H,57,69)(H,59,60)(H,61,62)(H,63,64)/t29-,30-,31-,32-,33+,39+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


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


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair