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PubMed code 23202846

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50489171
PNG
(CHEMBL2316337)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C#N
Show InChI InChI=1S/C27H40N6O6/c1-16(2)13-21(25(36)31-20(14-28)11-12-22(29)34)32-26(37)23(17(3)4)33-24(35)18(5)30-27(38)39-15-19-9-7-6-8-10-19/h6-10,16-18,20-21,23H,11-13,15H2,1-5H3,(H2,29,34)(H,30,38)(H,31,36)(H,32,37)(H,33,35)/t18-,20-,21-,23-/m0/s1
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PC sid
UniChem
Article
PubMed
n/an/a 4.60E+3n/an/an/an/an/an/a



The Chinese University of Hong Kong

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease pretreated for 5 mins before substrate addition by fluorimetry


Eur J Med Chem 59: 1-6 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.053
BindingDB Entry DOI: 10.7270/Q2K93BDN
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50489170
PNG
(CHEMBL2316336)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C#N
Show InChI InChI=1S/C34H52N8O10/c1-18(2)14-24(30(47)38-23(15-35)12-13-26(36)45)39-32(49)27(19(3)4)41-29(46)20(5)37-31(48)25(16-43)40-33(50)28(21(6)44)42-34(51)52-17-22-10-8-7-9-11-22/h7-11,18-21,23-25,27-28,43-44H,12-14,16-17H2,1-6H3,(H2,36,45)(H,37,48)(H,38,47)(H,39,49)(H,40,50)(H,41,46)(H,42,51)/t20-,21+,23-,24-,25-,27-,28-/m0/s1
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n/an/a 3.90E+4n/an/an/an/an/an/a



The Chinese University of Hong Kong

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease pretreated for 5 mins before substrate addition by fluorimetry


Eur J Med Chem 59: 1-6 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.053
BindingDB Entry DOI: 10.7270/Q2K93BDN
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50489169
PNG
(CHEMBL2316339)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)c1cc(C)on1)C(C)C)C(=O)N[C@@H](CCC(N)=O)C#N
Show InChI InChI=1S/C24H37N7O6/c1-12(2)9-17(22(34)28-16(11-25)7-8-19(26)32)29-24(36)20(13(3)4)30-21(33)15(6)27-23(35)18-10-14(5)37-31-18/h10,12-13,15-17,20H,7-9H2,1-6H3,(H2,26,32)(H,27,35)(H,28,34)(H,29,36)(H,30,33)/t15-,16-,17-,20-/m0/s1
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PubMed
n/an/a 4.90E+4n/an/an/an/an/an/a



The Chinese University of Hong Kong

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease pretreated for 5 mins before substrate addition by fluorimetry


Eur J Med Chem 59: 1-6 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.053
BindingDB Entry DOI: 10.7270/Q2K93BDN
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50489172
PNG
(CHEMBL2316338)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CCC(N)=O)C#N
Show InChI InChI=1S/C24H42N6O6/c1-13(2)11-17(21(33)28-16(12-25)9-10-18(26)31)29-22(34)19(14(3)4)30-20(32)15(5)27-23(35)36-24(6,7)8/h13-17,19H,9-11H2,1-8H3,(H2,26,31)(H,27,35)(H,28,33)(H,29,34)(H,30,32)/t15-,16-,17-,19-/m0/s1
PDB
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.90E+4n/an/an/an/an/an/a



The Chinese University of Hong Kong

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease pretreated for 5 mins before substrate addition by fluorimetry


Eur J Med Chem 59: 1-6 (2013)


Article DOI: 10.1016/j.ejmech.2012.10.053
BindingDB Entry DOI: 10.7270/Q2K93BDN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%