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Compile Data Set for Download or QSAR

Found 28 hits Enz. Inhib. hit(s) with Target = 'Sortase A (SrtA)' AND taxid = 768494   
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
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33348
PNG
(pyridazinone, 2-35)
Show SMILES CCOc1cnn(-c2ccccc2)c(=O)c1Cl
Show InChI InChI=1S/C12H11ClN2O2/c1-2-17-10-8-14-15(12(16)11(10)13)9-6-4-3-5-7-9/h3-8H,2H2,1H3
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PubMed
n/an/a 300n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33322
PNG
(pyridazinone, 2-9)
Show SMILES CCSc1c(S)cnn(-c2ccccc2)c1=O
Show InChI InChI=1S/C12H12N2OS2/c1-2-17-11-10(16)8-13-14(12(11)15)9-6-4-3-5-7-9/h3-8,16H,2H2,1H3
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n/an/a 300n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33333
PNG
(pyridazinone, 2-20)
Show SMILES CCOc1cnn(-c2cccc(C)c2)c(=O)c1S
Show InChI InChI=1S/C13H14N2O2S/c1-3-17-11-8-14-15(13(16)12(11)18)10-6-4-5-9(2)7-10/h4-8,18H,3H2,1-2H3
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n/an/a 400n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33332
PNG
(pyridazinone, 2-19)
Show SMILES CCOc1cnn(-c2cccc(F)c2)c(=O)c1S
Show InChI InChI=1S/C12H11FN2O2S/c1-2-17-10-7-14-15(12(16)11(10)18)9-5-3-4-8(13)6-9/h3-7,18H,2H2,1H3
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n/an/a 900n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33330
PNG
(pyridazinone, 2-17)
Show SMILES CCOc1c(SSc2cnn(-c3ccccc3)c(=O)c2OCC)cnn(-c2ccccc2)c1=O
Show InChI InChI=1S/C24H22N4O4S2/c1-3-31-21-19(15-25-27(23(21)29)17-11-7-5-8-12-17)33-34-20-16-26-28(18-13-9-6-10-14-18)24(30)22(20)32-4-2/h5-16H,3-4H2,1-2H3
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n/an/a 1.20E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33331
PNG
(pyridazinone, 2-18)
Show SMILES CCOc1cnn(-c2ccccc2)c(=O)c1S
Show InChI InChI=1S/C12H12N2O2S/c1-2-16-10-8-13-14(12(15)11(10)17)9-6-4-3-5-7-9/h3-8,17H,2H2,1H3
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n/an/a 1.20E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33314
PNG
(pyridazinone, 2-1 | pyridazinone, 2-10)
Show SMILES CCOc1c(S)cnn(-c2ccccc2)c1=O
Show InChI InChI=1S/C12H12N2O2S/c1-2-16-11-10(17)8-13-14(12(11)15)9-6-4-3-5-7-9/h3-8,17H,2H2,1H3
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n/an/a 1.40E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33379
PNG
(pyrazolethione, 3-17)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=S)c1C=Nc1ccccn1
Show InChI InChI=1S/C16H14N4S/c1-12-14(11-18-15-9-5-6-10-17-15)16(21)20(19-12)13-7-3-2-4-8-13/h2-11,19H,1H3
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n/an/a 1.40E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33329
PNG
(pyridazinone, 2-16)
Show SMILES CCOc1c(S)cnn(C2CCCCC2)c1=O
Show InChI InChI=1S/C12H18N2O2S/c1-2-16-11-10(17)8-13-14(12(11)15)9-6-4-3-5-7-9/h8-9,17H,2-7H2,1H3
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n/an/a 1.40E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33371
PNG
(pyrazolethione, 3-9)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=S)c1C=Nc1ccc(cc1)N=Nc1ccccc1
Show InChI InChI=1S/C23H19N5S/c1-17-22(23(29)28(27-17)21-10-6-3-7-11-21)16-24-18-12-14-20(15-13-18)26-25-19-8-4-2-5-9-19/h2-16,27H,1H3
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n/an/a 1.40E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33327
PNG
(pyridazinone, 2-14)
Show SMILES CCOc1c(S)cnn(-c2cccc(C)c2)c1=O
Show InChI InChI=1S/C13H14N2O2S/c1-3-17-12-11(18)8-14-15(13(12)16)10-6-4-5-9(2)7-10/h4-8,18H,3H2,1-2H3
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n/an/a 1.70E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33374
PNG
(pyrazolethione, 3-12)
Show SMILES Cc1[nH]n(-c2ccccc2)c(=S)c1C=Nc1c(Br)cc(Br)cc1Br
Show InChI InChI=1S/C17H12Br3N3S/c1-10-13(9-21-16-14(19)7-11(18)8-15(16)20)17(24)23(22-10)12-5-3-2-4-6-12/h2-9,22H,1H3
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n/an/a 1.70E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33318
PNG
(pyridazinone, 2-5)
Show SMILES COc1cnn(-c2ccccc2)c(=O)c1S
Show InChI InChI=1S/C11H10N2O2S/c1-15-9-7-12-13(11(14)10(9)16)8-5-3-2-4-6-8/h2-7,16H,1H3
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n/an/a 1.80E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33326
PNG
(pyridazinone, 2-13)
Show SMILES CCOc1c(S)cnn(-c2cccc(F)c2)c1=O
Show InChI InChI=1S/C12H11FN2O2S/c1-2-17-11-10(18)7-14-15(12(11)16)9-5-3-4-8(13)6-9/h3-7,18H,2H2,1H3
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n/an/a 1.80E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33314
PNG
(pyridazinone, 2-1 | pyridazinone, 2-10)
Show SMILES CCOc1c(S)cnn(-c2ccccc2)c1=O
Show InChI InChI=1S/C12H12N2O2S/c1-2-16-11-10(17)8-13-14(12(11)15)9-6-4-3-5-7-9/h3-8,17H,2H2,1H3
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n/an/a 3.20E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33334
PNG
(pyridazinone, 2-21)
Show SMILES CCOc1cnn(-c2cc(Cl)cc(Cl)c2)c(=O)c1S
Show InChI InChI=1S/C12H10Cl2N2O2S/c1-2-18-10-6-15-16(12(17)11(10)19)9-4-7(13)3-8(14)5-9/h3-6,19H,2H2,1H3
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n/an/a 5.20E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33324
PNG
(pyridazinone, 2-11)
Show SMILES CCOc1c(S)cnn(-c2ccc(cc2)[N+]([O-])=O)c1=O
Show InChI InChI=1S/C12H11N3O4S/c1-2-19-11-10(20)7-13-14(12(11)16)8-3-5-9(6-4-8)15(17)18/h3-7,20H,2H2,1H3
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n/an/a 6.70E+3n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33306
PNG
(rhodanine, 1-7)
Show SMILES CN1C(=S)S\C(=C/c2cc(cc(Br)c2O)[N+]([O-])=O)C1=O
Show InChI InChI=1S/C11H7BrN2O4S2/c1-13-10(16)8(20-11(13)19)3-5-2-6(14(17)18)4-7(12)9(5)15/h2-4,15H,1H3/b8-3-
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n/an/a 1.30E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33328
PNG
(pyridazinone, 2-15)
Show SMILES CCOc1c(S)cnn(-c2cc(Cl)cc(Cl)c2)c1=O
Show InChI InChI=1S/C12H10Cl2N2O2S/c1-2-18-11-10(19)6-15-16(12(11)17)9-4-7(13)3-8(14)5-9/h3-6,19H,2H2,1H3
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n/an/a 1.40E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33360
PNG
(pyridazinone, 2-47)
Show SMILES Clc1cc(Cl)cc(c1)-n1ncc(Cl)c(Cl)c1=O
Show InChI InChI=1S/C10H4Cl4N2O/c11-5-1-6(12)3-7(2-5)16-10(17)9(14)8(13)4-15-16/h1-4H
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n/an/a 1.40E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33302
PNG
(rhodanine, 1-3)
Show SMILES Oc1c(Br)cc(cc1\C=C1/SC(=S)N(C1=O)c1ccc(cc1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C16H8BrN3O6S2/c17-12-7-11(20(25)26)5-8(14(12)21)6-13-15(22)18(16(27)28-13)9-1-3-10(4-2-9)19(23)24/h1-7,21H/b13-6-
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n/an/a 2.00E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33312
PNG
(rhodanine, 1-13)
Show SMILES C=CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2)C1=O
Show InChI InChI=1S/C17H13NO2S2/c1-2-10-18-16(19)15(22-17(18)21)11-13-8-9-14(20-13)12-6-4-3-5-7-12/h2-9,11H,1,10H2/b15-11-
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n/an/a 2.70E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33321
PNG
(pyridazinone, 2-8)
Show SMILES CCSc1c(O)cnn(-c2ccccc2)c1=O
Show InChI InChI=1S/C12H12N2O2S/c1-2-17-11-10(15)8-13-14(12(11)16)9-6-4-3-5-7-9/h3-8,15H,2H2,1H3
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n/an/a>5.00E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33319
PNG
(pyridazinone, 2-6)
Show SMILES Oc1cnn(-c2ccccc2)c(=O)c1OCc1ccccc1
Show InChI InChI=1S/C17H14N2O3/c20-15-11-18-19(14-9-5-2-6-10-14)17(21)16(15)22-12-13-7-3-1-4-8-13/h1-11,20H,12H2
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n/an/a>5.00E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33320
PNG
(pyridazinone, 2-7)
Show SMILES COc1c(O)cnn(-c2ccccc2)c1=O
Show InChI InChI=1S/C11H10N2O3/c1-16-10-9(14)7-12-13(11(10)15)8-5-3-2-4-6-8/h2-7,14H,1H3
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n/an/a>5.00E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33308
PNG
(rhodanine, 1-9)
Show SMILES CCCN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2)C1=O
Show InChI InChI=1S/C17H15NO2S2/c1-2-10-18-16(19)15(22-17(18)21)11-13-8-9-14(20-13)12-6-4-3-5-7-12/h3-9,11H,2,10H2,1H3/b15-11-
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 5.30E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33311
PNG
(rhodanine, 1-12)
Show SMILES CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2[N+]([O-])=O)C1=O
Show InChI InChI=1S/C16H12N2O4S2/c1-2-17-15(19)14(24-16(17)23)9-10-7-8-13(22-10)11-5-3-4-6-12(11)18(20)21/h3-9H,2H2,1H3/b14-9-
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents


Similars

AffyNet 
Article
PubMed
n/an/a 7.40E+4n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair
Sortase A (SrtA)


(Bacillus anthracis)
BDBM33349
PNG
(pyridazinone, 2-36)
Show SMILES CCOc1cnn(-c2ccc(cc2)[N+]([O-])=O)c(=O)c1Cl
Show InChI InChI=1S/C12H10ClN3O4/c1-2-20-10-7-14-15(12(17)11(10)13)8-3-5-9(6-4-8)16(18)19/h3-7H,2H2,1H3
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 2.47E+5n/an/an/an/a7.525



University of California at Los Angeles



Assay Description
A total of 30,000 chemical compounds (DiverSet Chemically Diverse Library and Combichem Library, ChemBridge Corp.) were screened for SrtA inhibition ...


Citation and Details
More data for this
Ligand-Target Pair