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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 244.6
BDBM34853
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Wt: 324.3
BDBM56897
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Wt: 294.3
BDBM70196
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Wt: 324.3
BDBM70200
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Wt: 312.3
BDBM70201
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Wt: 314.7
BDBM70203
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Wt: 345.4
BDBM70205
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Wt: 343.4
BDBM70206
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Wt: 331.3
BDBM70207
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Wt: 317.3
BDBM70208
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Wt: 346.4
BDBM70216
Wt: 346.4
BDBM70217
Wt: 349.4
BDBM70221
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Wt: 346.4
BDBM70222
Wt: 312.7
BDBM70223
Displayed 1 to 15 (of 39 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 19 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
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
Kruppel-like factor 5


(Homo sapiens)
BDBM70221
PNG
(3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1noc(CCC(=O)Nc2ccccc2)n1
Show InChI InChI=1S/C21H23N3O2/c1-21(2,3)16-11-9-15(10-12-16)20-23-19(26-24-20)14-13-18(25)22-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,22,25)
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM70196
PNG
(2,2-dimethyl-N-(2-phenyl-5-benzotriazolyl)propanam...)
Show SMILES CC(C)(C)C(=O)Nc1ccc2nn(nc2c1)-c1ccccc1
Show InChI InChI=1S/C17H18N4O/c1-17(2,3)16(22)18-12-9-10-14-15(11-12)20-21(19-14)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,18,22)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM70201
PNG
(N-[2-(4-fluorophenyl)-5-benzotriazolyl]-2,2-dimeth...)
Show SMILES CC(C)(C)C(=O)Nc1ccc2nn(nc2c1)-c1ccc(F)cc1
Show InChI InChI=1S/C17H17FN4O/c1-17(2,3)16(23)19-12-6-9-14-15(10-12)21-22(20-14)13-7-4-11(18)5-8-13/h4-10H,1-3H3,(H,19,23)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM70203
PNG
(N-[2-(4-chlorophenyl)-5-benzotriazolyl]-2-methylpr...)
Show SMILES CC(C)C(=O)Nc1ccc2nn(nc2c1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H15ClN4O/c1-10(2)16(22)18-12-5-8-14-15(9-12)20-21(19-14)13-6-3-11(17)4-7-13/h3-10H,1-2H3,(H,18,22)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM70200
PNG
(N-[2-(4-methoxyphenyl)-5-benzotriazolyl]-2,2-dimet...)
Show SMILES COc1ccc(cc1)-n1nc2ccc(NC(=O)C(C)(C)C)cc2n1
Show InChI InChI=1S/C18H20N4O2/c1-18(2,3)17(23)19-12-5-10-15-16(11-12)21-22(20-15)13-6-8-14(24-4)9-7-13/h5-11H,1-4H3,(H,19,23)
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM56897
PNG
(MLS000071820 | N-[2-(4-Methoxy-phenyl)-6-methyl-2H...)
Show SMILES COc1ccc(cc1)-n1nc2cc(C)c(NC(=O)C(C)C)cc2n1
Show InChI InChI=1S/C18H20N4O2/c1-11(2)18(23)19-15-10-17-16(9-12(15)3)20-22(21-17)13-5-7-14(24-4)8-6-13/h5-11H,1-4H3,(H,19,23)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM70205
PNG
((6-ethoxy-1,3-benzothiazol-2-yl)-(6-fluoro-1,3-ben...)
Show SMILES CCOc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
Show InChI InChI=1S/C16H12FN3OS2/c1-2-21-10-4-6-12-14(8-10)23-16(19-12)20-15-18-11-5-3-9(17)7-13(11)22-15/h3-8H,2H2,1H3,(H,18,19,20)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM34853
PNG
((6-chloro-2-phenyl-benzotriazol-5-yl)amine | 6-chl...)
Show SMILES Nc1cc2nn(nc2cc1Cl)-c1ccccc1
Show InChI InChI=1S/C12H9ClN4/c13-9-6-11-12(7-10(9)14)16-17(15-11)8-4-2-1-3-5-8/h1-7H,14H2
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM70222
PNG
(5-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-tert-butylp...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1noc(CCc2nc3ccccc3[nH]2)n1
Show InChI InChI=1S/C21H22N4O/c1-21(2,3)15-10-8-14(9-11-15)20-24-19(26-25-20)13-12-18-22-16-6-4-5-7-17(16)23-18/h4-11H,12-13H2,1-3H3,(H,22,23)
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM70206
PNG
((6-fluoro-1,3-benzothiazol-2-yl)-(6-isopropyl-1,3-...)
Show SMILES CC(C)c1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
Show InChI InChI=1S/C17H14FN3S2/c1-9(2)10-3-5-12-14(7-10)22-16(19-12)21-17-20-13-6-4-11(18)8-15(13)23-17/h3-9H,1-2H3,(H,19,20,21)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM70207
PNG
((6-fluoro-1,3-benzothiazol-2-yl)-(6-methoxy-1,3-be...)
Show SMILES COc1ccc2nc(Nc3nc4ccc(F)cc4s3)sc2c1
Show InChI InChI=1S/C15H10FN3OS2/c1-20-9-3-5-11-13(7-9)22-15(18-11)19-14-17-10-4-2-8(16)6-12(10)21-14/h2-7H,1H3,(H,17,18,19)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM70208
PNG
(N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-benzoth...)
Show SMILES CC(=O)c1sc(NC(=O)c2ccc3ncsc3c2)nc1C
Show InChI InChI=1S/C14H11N3O2S2/c1-7-12(8(2)18)21-14(16-7)17-13(19)9-3-4-10-11(5-9)20-6-15-10/h3-6H,1-2H3,(H,16,17,19)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM70216
PNG
(N-[5-(dimethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl...)
Show SMILES CN(C)C(=O)c1sc(NC(=O)c2ccc3ncsc3c2)nc1C
Show InChI InChI=1S/C15H14N4O2S2/c1-8-12(14(21)19(2)3)23-15(17-8)18-13(20)9-4-5-10-11(6-9)22-7-16-10/h4-7H,1-3H3,(H,17,18,20)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM70217
PNG
(N-[5-(ethylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-1...)
Show SMILES CCNC(=O)c1sc(NC(=O)c2ccc3ncsc3c2)nc1C
Show InChI InChI=1S/C15H14N4O2S2/c1-3-16-14(21)12-8(2)18-15(23-12)19-13(20)9-4-5-10-11(6-9)22-7-17-10/h4-7H,3H2,1-2H3,(H,16,21)(H,18,19,20)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
Kruppel-like factor 5


(Homo sapiens)
BDBM70223
PNG
(N-(6-chloranyl-2-phenyl-benzotriazol-5-yl)cyclopro...)
Show SMILES Clc1cc2nn(nc2cc1NC(=O)C1CC1)-c1ccccc1
Show InChI InChI=1S/C16H13ClN4O/c17-12-8-14-15(9-13(12)18-16(22)10-6-7-10)20-21(19-14)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,18,22)
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n/an/a 4.26E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2Q52N2C
More data for this
Ligand-Target Pair
MPI protein


(Homo sapiens)
BDBM34853
PNG
((6-chloro-2-phenyl-benzotriazol-5-yl)amine | 6-chl...)
Show SMILES Nc1cc2nn(nc2cc1Cl)-c1ccccc1
Show InChI InChI=1S/C12H9ClN4/c13-9-6-11-12(7-10(9)14)16-17(15-11)8-4-2-1-3-5-8/h1-7H,14H2
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Burnham Center for Chemical Genomics

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Assay Description
The purpose of this assay is to identify non-competititve inhibitors of human PMI. This is accomplished by using a G6PD- NADPH-coupled assay. In the ...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2CF9NFM
More data for this
Ligand-Target Pair
Liver X receptor (LXR alpha AND LXR beta)


(Homo sapiens (Human))
BDBM34853
PNG
((6-chloro-2-phenyl-benzotriazol-5-yl)amine | 6-chl...)
Show SMILES Nc1cc2nn(nc2cc1Cl)-c1ccccc1
Show InChI InChI=1S/C12H9ClN4/c13-9-6-11-12(7-10(9)14)16-17(15-11)8-4-2-1-3-5-8/h1-7H,14H2
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n/an/a 6.75E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Assay Description
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2TX3D2C
More data for this
Ligand-Target Pair
Protein DAF-12, isoform a


(Caenorhabditis elegans)
BDBM34853
PNG
((6-chloro-2-phenyl-benzotriazol-5-yl)amine | 6-chl...)
Show SMILES Nc1cc2nn(nc2cc1Cl)-c1ccccc1
Show InChI InChI=1S/C12H9ClN4/c13-9-6-11-12(7-10(9)14)16-17(15-11)8-4-2-1-3-5-8/h1-7H,14H2
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The Scripps Research Institute Molecular Screening Center

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Assay Description
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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2736PK0
More data for this
Ligand-Target Pair
streptokinase A precursor


(Streptococcus pyogenes M1 GAS)
BDBM56897
PNG
(MLS000071820 | N-[2-(4-Methoxy-phenyl)-6-methyl-2H...)
Show SMILES COc1ccc(cc1)-n1nc2cc(C)c(NC(=O)C(C)C)cc2n1
Show InChI InChI=1S/C18H20N4O2/c1-11(2)18(23)19-15-10-17-16(9-12(15)3)20-22(21-17)13-5-7-14(24-4)8-6-13/h5-11H,1-4H3,(H,19,23)
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n/an/an/an/a 1.50E+5n/an/an/an/a



Broad Institute

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Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair