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PubMed code 16913704

Compile data set for download or QSAR
Found 21 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...)
BDBM11292
PNG
(1,5-dichloro-2-{[2,6-dinitro-4-(trifluoromethyl)be...)
Show SMILES Cc1cc(c(Cl)cc1Cl)S(=O)(=O)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
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n/an/a 300n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11293
PNG
(4-({4-[(2,3,3-trichloroprop-2-enoyl)oxy]benzene}su...)
Show SMILES ClC(Cl)=C(Cl)C(=O)Oc1ccc(cc1)S(=O)(=O)c1ccc(OC(=O)C(Cl)=C(Cl)Cl)cc1
Show InChI InChI=1S/C18H8Cl6O6S/c19-13(15(21)22)17(25)29-9-1-5-11(6-2-9)31(27,28)12-7-3-10(4-8-12)30-18(26)14(20)16(23)24/h1-8H
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n/an/a 900n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11304
PNG
(Compound 2 analog 15 | MurB inhibitor (compound 16...)
Show SMILES FC(F)(F)c1nnc(SC(=O)c2ccc(o2)C#Cc2ccccc2)[nH]1
Show InChI InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)
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n/an/a 3.00E+3n/an/an/an/an/an/a



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11305
PNG
(5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-N...)
Show SMILES Cc1[n-][o+]c(NC(=O)c2ccc(s2)-c2cc(nn2C)C(F)(F)F)c1[N+]([O-])=O
Show InChI InChI=1S/C14H10F3N5O4S/c1-6-11(22(24)25)13(26-20-6)18-12(23)9-4-3-8(27-9)7-5-10(14(15,16)17)19-21(7)2/h3-5H,1-2H3,(H,18,23)
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n/an/a 5.00E+3n/an/an/an/an/an/a



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11294
PNG
(5-[(4-chlorobenzene)sulfonyl]pyrimidine-2,4-diamin...)
Show SMILES Nc1ncc(c(N)n1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C10H9ClN4O2S/c11-6-1-3-7(4-2-6)18(16,17)8-5-14-10(13)15-9(8)12/h1-5H,(H4,12,13,14,15)
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n/an/a 6.00E+3n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11306
PNG
(Compound 2 analog 17 | N-[3-(5-tert-butyl-2-methyl...)
Show SMILES Cc1oc(cc1-c1cc(NS(=O)(=O)c2cccs2)[nH]n1)C(C)(C)C
Show InChI InChI=1S/C16H19N3O3S2/c1-10-11(8-13(22-10)16(2,3)4)12-9-14(18-17-12)19-24(20,21)15-6-5-7-23-15/h5-9H,1-4H3,(H2,17,18,19)
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n/an/a 1.00E+4n/an/an/an/an/an/a



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11295
PNG
(1-[(4-chlorobenzene)sulfonyl]-2-nitro-4-(trifluoro...)
Show SMILES [O-][N+](=O)c1cc(ccc1S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F
Show InChI InChI=1S/C13H7ClF3NO4S/c14-9-2-4-10(5-3-9)23(21,22)12-6-1-8(13(15,16)17)7-11(12)18(19)20/h1-7H
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n/an/a 1.20E+4n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11297
PNG
(4,6-dimethyl-2-[(4-methylbenzene)sulfonyl]-5-nitro...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)c1nc(C)c(c(C)c1C#N)[N+]([O-])=O
Show InChI InChI=1S/C15H13N3O4S/c1-9-4-6-12(7-5-9)23(21,22)15-13(8-16)10(2)14(18(19)20)11(3)17-15/h4-7H,1-3H3
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n/an/a 1.30E+4n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11296
PNG
(2-(benzenesulfonyl)-4,6-dimethyl-5-nitropyridine-3...)
Show SMILES Cc1nc(c(C#N)c(C)c1[N+]([O-])=O)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H11N3O4S/c1-9-12(8-15)14(16-10(2)13(9)17(18)19)22(20,21)11-6-4-3-5-7-11/h3-7H,1-2H3
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n/an/a 1.30E+4n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11307
PNG
(Compound 2 analog 18 | N-{4-[(4-chlorobenzene)sulf...)
Show SMILES CSc1n[nH]c(NC(=O)c2cccs2)c1S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C15H12ClN3O3S3/c1-23-15-12(25(21,22)10-6-4-9(16)5-7-10)13(18-19-15)17-14(20)11-3-2-8-24-11/h2-8H,1H3,(H2,17,18,19,20)
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n/an/a 1.50E+4n/an/an/an/an/an/a



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11298
PNG
(2-[(4-chlorobenzene)sulfonyl]-5-nitro-1-oxidopyrid...)
Show SMILES [O-][N+](=O)c1ccc([n+]([O-])c1)S(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C11H7ClN2O5S/c12-8-1-4-10(5-2-8)20(18,19)11-6-3-9(14(16)17)7-13(11)15/h1-7H
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n/an/a 1.50E+4n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11308
PNG
(3-[(furan-2-ylmethyl)amino]-6,6-dimethyl-4-oxo-4,5...)
Show SMILES CC1(C)Cc2c(sc(NCc3ccco3)c2C(=O)C1)C#N
Show InChI InChI=1S/C16H16N2O2S/c1-16(2)6-11-13(8-17)21-15(14(11)12(19)7-16)18-9-10-4-3-5-20-10/h3-5,18H,6-7,9H2,1-2H3
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n/an/a 1.60E+4n/an/an/an/an/an/a



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11300
PNG
(4-[(3,5-dibromo-4-hydroxybenzene)sulfonyl]benzoic ...)
Show SMILES OC(=O)c1ccc(cc1)S(=O)(=O)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C13H8Br2O5S/c14-10-5-9(6-11(15)12(10)16)21(19,20)8-3-1-7(2-4-8)13(17)18/h1-6,16H,(H,17,18)
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n/an/a 1.60E+4n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11301
PNG
(2-[(2-acetylbenzene)sulfonyl]benzoic acid | Compou...)
Show SMILES CC(=O)c1ccccc1S(=O)(=O)c1ccccc1C(O)=O
Show InChI InChI=1S/C15H12O5S/c1-10(16)11-6-2-4-8-13(11)21(19,20)14-9-5-3-7-12(14)15(17)18/h2-9H,1H3,(H,17,18)
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n/an/a 1.60E+4n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11299
PNG
(Compound 1 analog 10 | ethyl (2E)-2-cyano-3-({4-[(...)
Show SMILES CCOC(=O)C(C=Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N=CC(C#N)C(=O)OCC)C#N
Show InChI InChI=1S/C24H22N4O6S/c1-3-33-23(29)17(13-25)15-27-19-5-9-21(10-6-19)35(31,32)22-11-7-20(8-12-22)28-16-18(14-26)24(30)34-4-2/h5-12,15-18H,3-4H2,1-2H3
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n/an/a 1.60E+4n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11309
PNG
(1-(1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)-3-(methyl...)
Show SMILES CSc1nn(c(-c2cccs2)c1C#N)-c1c(c(C)nn1C)[N+]([O-])=O
Show InChI InChI=1S/C14H12N6O2S2/c1-8-11(20(21)22)14(18(2)16-8)19-12(10-5-4-6-24-10)9(7-15)13(17-19)23-3/h4-6H,1-3H3
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n/an/a 1.80E+4n/an/an/an/an/an/a



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11310
PNG
(4-(5-chlorothiophen-2-yl)-2-[(thiophene-2-sulfonyl...)
Show SMILES Clc1ccc(s1)-c1csc(CS(=O)(=O)c2cccs2)n1
Show InChI InChI=1S/C12H8ClNO2S4/c13-10-4-3-9(19-10)8-6-18-11(14-8)7-20(15,16)12-2-1-5-17-12/h1-6H,7H2
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n/an/a 1.80E+4n/an/an/an/an/an/a



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11311
PNG
(1,3-dimethyl-4-nitro-N-{[5-(thiophen-2-yl)thiophen...)
Show SMILES Cc1nn(C)c(NCc2ccc(s2)-c2cccs2)c1[N+]([O-])=O
Show InChI InChI=1S/C14H14N4O2S2/c1-9-13(18(19)20)14(17(2)16-9)15-8-10-5-6-12(22-10)11-4-3-7-21-11/h3-7,15H,8H2,1-2H3
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n/an/a 2.00E+4n/an/an/an/an/an/a



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11302
PNG
(1-nitro-4-[(4-nitrobenzene)sulfonyl]benzene | Comp...)
Show SMILES [O-][N+](=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H8N2O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H
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n/an/a 2.50E+4n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11303
PNG
(1,3-diethyl 2-[({4-[(4-{[3-ethoxy-2-(ethoxycarbony...)
Show SMILES CCOC(=O)C(C=Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N=CC(C(=O)OCC)C(=O)OCC)C(=O)OCC
Show InChI InChI=1S/C28H32N2O10S/c1-5-37-25(31)23(26(32)38-6-2)17-29-19-9-13-21(14-10-19)41(35,36)22-15-11-20(12-16-22)30-18-24(27(33)39-7-3)28(34)40-8-4/h9-18,23-24H,5-8H2,1-4H3
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Article
PubMed
n/an/a 3.20E+4n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11312
PNG
(2-(4,5-dihydro-1,3-thiazol-2-yl)-1-(1,3-thiazol-2-...)
Show SMILES O=C(CC1=NCCS1)c1nccs1
Show InChI InChI=1S/C8H8N2OS2/c11-6(8-10-2-4-13-8)5-7-9-1-3-12-7/h2,4H,1,3,5H2
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n/an/a 4.00E+4n/an/an/an/an/an/a



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


J Med Chem 49: 5154-61 (2006)


Article DOI: 10.1021/jm060207o
BindingDB Entry DOI: 10.7270/Q2M906V0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%