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PubMed code 17709464

Compile data set for download or QSAR
Found 8 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...)
BDBM50480131
PNG
(CHEMBL478119)
Show SMILES CCN1\C(Sc2ccccc12)=C/C=C/C1=C/C(/CC(C)C1)=C/c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C29H31N2S2/c1-4-30-24-12-6-8-14-26(24)32-28(30)16-10-11-22-17-21(3)18-23(19-22)20-29-31(5-2)25-13-7-9-15-27(25)33-29/h6-16,19-21H,4-5,17-18H2,1-3H3/q+1
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n/an/a 2.00E+3n/an/an/an/an/an/a



National Health Research Institute

Curated by ChEMBL


Assay Description
Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli


Antimicrob Agents Chemother 51: 3924-31 (2007)


Article DOI: 10.1128/aac.00408-07
BindingDB Entry DOI: 10.7270/Q2PG1VJJ
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480130
PNG
(CHEMBL541163)
Show SMILES [Cl-].CCN1\C(Sc2ccc(cc12)-c1nc2ccccc2s1)=C/C=C/c1sc2ccc(cc2[n+]1CC)-c1nc2ccccc2s1
Show InChI InChI=1S/C35H27N4S4/c1-3-38-26-20-22(34-36-24-10-5-7-12-28(24)42-34)16-18-30(26)40-32(38)14-9-15-33-39(4-2)27-21-23(17-19-31(27)41-33)35-37-25-11-6-8-13-29(25)43-35/h5-21H,3-4H2,1-2H3/q+1
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n/an/a 2.50E+3n/an/an/an/an/an/a



National Health Research Institute

Curated by ChEMBL


Assay Description
Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli


Antimicrob Agents Chemother 51: 3924-31 (2007)


Article DOI: 10.1128/aac.00408-07
BindingDB Entry DOI: 10.7270/Q2PG1VJJ
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480133
PNG
(CHEMBL540403)
Show SMILES [Cl-].CCN1\C(SC(=C1c1ccccc1)c1ccccc1)=C/C=C/c1sc2c(ccc3ccccc23)[n+]1CC
Show InChI InChI=1S/C33H29N2S2/c1-3-34-28-23-22-24-14-11-12-19-27(24)33(28)37-29(34)20-13-21-30-35(4-2)31(25-15-7-5-8-16-25)32(36-30)26-17-9-6-10-18-26/h5-23H,3-4H2,1-2H3/q+1
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n/an/a 3.80E+3n/an/an/an/an/an/a



National Health Research Institute

Curated by ChEMBL


Assay Description
Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli


Antimicrob Agents Chemother 51: 3924-31 (2007)


Article DOI: 10.1128/aac.00408-07
BindingDB Entry DOI: 10.7270/Q2PG1VJJ
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480134
PNG
(CHEMBL479172)
Show SMILES CCN1\C(Sc2cc(C)c(C)cc12)=C/C(/CC)=C/c1sc2c(ccc3ccccc23)[n+]1CC
Show InChI InChI=1S/C29H31N2S2/c1-6-21(17-27-31(8-3)25-15-19(4)20(5)16-26(25)32-27)18-28-30(7-2)24-14-13-22-11-9-10-12-23(22)29(24)33-28/h9-18H,6-8H2,1-5H3/q+1
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n/an/a 5.40E+3n/an/an/an/an/an/a



National Health Research Institute

Curated by ChEMBL


Assay Description
Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli


Antimicrob Agents Chemother 51: 3924-31 (2007)


Article DOI: 10.1128/aac.00408-07
BindingDB Entry DOI: 10.7270/Q2PG1VJJ
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480135
PNG
(CHEMBL558828)
Show SMILES [Cl-].CCN1\C(Sc2cc(\C=C\c3ccccc3)ccc12)=C/C(/CC)=C/c1sc2cc(C)c(C)cc2[n+]1CC
Show InChI InChI=1S/C33H35N2S2/c1-6-25(22-33-35(8-3)29-18-23(4)24(5)19-30(29)36-33)21-32-34(7-2)28-17-16-27(20-31(28)37-32)15-14-26-12-10-9-11-13-26/h9-22H,6-8H2,1-5H3/q+1/b15-14+
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n/an/a 6.60E+3n/an/an/an/an/an/a



National Health Research Institute

Curated by ChEMBL


Assay Description
Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli


Antimicrob Agents Chemother 51: 3924-31 (2007)


Article DOI: 10.1128/aac.00408-07
BindingDB Entry DOI: 10.7270/Q2PG1VJJ
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480136
PNG
(CHEMBL515787)
Show SMILES CCN1\C(Sc2ccc(OC)cc12)=C/C(/OC)=C\c1sc2ccccc2[n+]1CCCS([O-])(=O)=O
Show InChI InChI=1S/C24H26N2O5S3/c1-4-25-20-14-17(30-2)10-11-22(20)33-23(25)15-18(31-3)16-24-26(12-7-13-34(27,28)29)19-8-5-6-9-21(19)32-24/h5-6,8-11,14-16H,4,7,12-13H2,1-3H3
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n/an/a 7.30E+3n/an/an/an/an/an/a



National Health Research Institute

Curated by ChEMBL


Assay Description
Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli


Antimicrob Agents Chemother 51: 3924-31 (2007)


Article DOI: 10.1128/aac.00408-07
BindingDB Entry DOI: 10.7270/Q2PG1VJJ
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480132
PNG
(CHEMBL478987)
Show SMILES CCN1\C(Sc2ccccc12)=C/C=c1\s\c(=C/c2sc3ccccc3[n+]2CC)n(CC)c1=O
Show InChI InChI=1S/C26H26N3OS3/c1-4-27-18-11-7-9-13-20(18)31-23(27)16-15-22-26(30)29(6-3)25(33-22)17-24-28(5-2)19-12-8-10-14-21(19)32-24/h7-17H,4-6H2,1-3H3/q+1/b22-15-,23-16+
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n/an/a 1.00E+4n/an/an/an/an/an/a



National Health Research Institute

Curated by ChEMBL


Assay Description
Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli


Antimicrob Agents Chemother 51: 3924-31 (2007)


Article DOI: 10.1128/aac.00408-07
BindingDB Entry DOI: 10.7270/Q2PG1VJJ
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50480137
PNG
(CHEMBL518593)
Show SMILES C1CC(\C=C2\CC[n+]3c2sc2ccccc32)=C2Sc3ccccc3N12
Show InChI InChI=1S/C21H17N2S2/c1-3-7-18-16(5-1)22-11-9-14(20(22)24-18)13-15-10-12-23-17-6-2-4-8-19(17)25-21(15)23/h1-8,13H,9-12H2/q+1
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n/an/a 1.05E+4n/an/an/an/an/an/a



National Health Research Institute

Curated by ChEMBL


Assay Description
Inhibition of SARS Coronavirus 3C-like protease expressed in Escherichia coli


Antimicrob Agents Chemother 51: 3924-31 (2007)


Article DOI: 10.1128/aac.00408-07
BindingDB Entry DOI: 10.7270/Q2PG1VJJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%