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BDBM50176014 (S,E)-ethyl 4-((2R,5S)-6-methyl-2-(3-methylbut-2-enyl)-5-(5-methylisoxazole-3-carboxamido)-4-oxoheptanamido)-5-((S)-2-oxopyrrolidin-3-yl)pent-2-enoate::4-{(1R,5S)-6-Methyl-2-(3-methyl-but-2-enyl)-5-[((S)-5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-((S)-2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester::CHEMBL196635::N-((3S,6R)-6-((S,E)-4-ETHOXYCARBONYL-1-((S)-2-OXOPYRROLIDIN-3-YL)BUT-3-EN-2-YLCARBAMOYL)-2,9-DIMETHYL-4-OXODEC-8-EN-3-YL)-5-METHYLISOXAZOLE-3-CARBOXAMIDE

SMILES: [#6]-[#6]-[#8]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-[#6@@H]-1-[#6]-[#6]-[#7]-[#6]-1=O)-[#7]-[#6](=O)-[#6@H](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-c1cc(-[#6])on1)-[#6](-[#6])-[#6]

InChI Key: InChIKey=CSNQHKJCKPMZCY-YFUAOJPXSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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 = 50176014   
Target
(Institution)
LigandTarget
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
Papain-like protease (PLpro)


(Human SARS coronavirus (SARS-CoV))
BDBM50176014
PNG
((S,E)-ethyl 4-((2R,5S)-6-methyl-2-(3-methylbut-2-e...)
Show SMILES [#6]-[#6]-[#8]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-[#6@@H]-1-[#6]-[#6]-[#7]-[#6]-1=O)-[#7]-[#6](=O)-[#6@H](-[#6]\[#6]=[#6](\[#6])-[#6])-[#6]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-c1cc(-[#6])on1)-[#6](-[#6])-[#6]
Show InChI InChI=1S/C29H42N4O7/c1-7-39-25(35)11-10-22(15-21-12-13-30-27(21)36)31-28(37)20(9-8-17(2)3)16-24(34)26(18(4)5)32-29(38)23-14-19(6)40-33-23/h8,10-11,14,18,20-22,26H,7,9,12-13,15-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)/b11-10+/t20-,21+,22-,26+/m1/s1
UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 7.00E+4n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibitory concentration required for antiviral activity against SARS-CoV 3CLpro protease


J Med Chem 48: 6767-71 (2005)

More data for this
Ligand-Target Pair