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PDB code 3E9S

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
SARS Coronavirus Coronavirus Papain-Like Protease

  (315/315 = 100%)
(Human SARS coronavirus (SARS-CoV))
BDBM31524
PNG
(5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]...)
Show SMILES C[C@@H](NC(=O)c1cc(N)ccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/s2
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PC sid
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Article
PubMed
n/an/a 230n/an/an/an/an/an/a



University of Illinois at Chicago



Assay Description
done in a single pass in black 384-well plates (Matrix Technologies). The SARS-PLpro enzyme (20 nM final concentration) was prepared in an assay buff...


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More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SARS Coronavirus Coronavirus Papain-Like Protease

  (315/315 = 100%)
(Human SARS coronavirus (SARS-CoV))
BDBM31524
PNG
(5-amino-2-methyl-N-[(1R)-1-(naphthalen-1-yl)ethyl]...)
Show SMILES C[C@@H](NC(=O)c1cc(N)ccc1C)c1cccc2ccccc12 |r|
Show InChI InChI=1/C20H20N2O/c1-13-10-11-16(21)12-19(13)20(23)22-14(2)17-9-5-7-15-6-3-4-8-18(15)17/h3-12,14H,21H2,1-2H3,(H,22,23)/t14-/s2
PDB
MMDB

SMPDB pathway

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
MMDB
PDB
Article
PubMed
n/an/a 2.64E+3n/an/an/an/a7.523



Purdue University



Assay Description
IC50 values for all inhibitors were determined using a 96-well plate based assay. Reactions were performed in buffer containing RLRGG-AMC, 2% DMSO, a...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

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* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output