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BDBM47918 2-furancarboxylic acid [4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] ester::Furan-2-carboxylic acid 4-chloro-2-(5-methyl-1,3-dioxo-octahydro-isoindol-2-yl)-phenyl ester::MLS001224091::SMR000612554::[4-chloranyl-2-[5-methyl-1,3-bis(oxidanylidene)-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] furan-2-carboxylate::[4-chloro-2-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] furan-2-carboxylate::cid_2939288::furan-2-carboxylic acid [4-chloro-2-(1,3-diketo-5-methyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] ester

SMILES: CC1CCc2c(O)n(c(O)c2C1)-c1cc(Cl)ccc1OC(=O)c1ccco1

InChI Key: InChIKey=XATAERCBWFBHBO-UHFFFAOYSA-N

Data: 1 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 47918   
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
3C-like protease


(Avian infectious bronchitis virus)		BDBM47918
PNG
(2-furancarboxylic acid [4-chloro-2-(5-methyl-1,3-d...)
Show SMILES CC1CCc2c(O)n(c(O)c2C1)-c1cc(Cl)ccc1OC(=O)c1ccco1 |(3.08,4.07,;4.41,3.3,;4.41,1.76,;5.75,.99,;7.08,1.76,;8.54,1.3,;9.02,-.17,;9.44,2.53,;8.54,3.77,;9.02,5.24,;7.08,3.3,;5.75,4.07,;10.98,2.53,;11.75,3.87,;13.29,3.87,;14.06,5.2,;14.06,2.53,;13.29,1.2,;11.75,1.2,;10.98,-.13,;11.75,-1.47,;13.29,-1.47,;10.98,-2.8,;11.6,-4.21,;10.46,-5.24,;9.13,-4.47,;9.45,-2.96,)|
Show InChI InChI=1S/C20H18ClNO5/c1-11-4-6-13-14(9-11)19(24)22(18(13)23)15-10-12(21)5-7-16(15)27-20(25)17-3-2-8-26-17/h2-3,5,7-8,10-11,23-24H,4,6,9H2,1H3
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
PCBioAssay
n/an/a 5.40E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29K48NM
More data for this
Ligand-Target Pair