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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 235.2
BDBM3256
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Wt: 208.2
BDBM67623
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Wt: 216.2
BDBM87252
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Wt: 218.2
BDBM87264
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Wt: 210.2
BDBM87307
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Wt: 202.2
BDBM87271
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Wt: 200.2
BDBM87319
Wt: 245.2
BDBM87283
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Wt: 242.3
BDBM87327
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Wt: 237.2
BDBM87334
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Wt: 245.2
BDBM87295
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Wt: 224.2
BDBM87338
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Wt: 236.3
BDBM97137
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Wt: 178.2
BDBM100196
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Wt: 230.3
BDBM100197
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Displayed 1 to 15 (of 450 total )  |  Next  |  Last  >>

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

Found 61 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
Epidermal growth factor receptor


(Homo sapiens (human))
BDBM3256
PNG
(4-(Benzylamino)quinazoline deriv. 7 | N-benzylquin...)
Show SMILES C(Nc1ncnc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)
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Article
PubMed
n/an/a 320n/an/an/an/a7.422



University of Auckland



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-32P] labe...


J Med Chem 38: 3482-7 (1995)


Article DOI: 10.1021/jm00018a008
BindingDB Entry DOI: 10.7270/Q2319T3K
More data for this
Ligand-Target Pair
Galanin receptor 3


(HUMAN)
BDBM97137
PNG
(2-Methyl-1-(2-methyl-benzyl)-1H-benzoimidazole | 2...)
Show SMILES Cc1nc2ccccc2n1Cc1ccccc1C
Show InChI InChI=1S/C16H16N2/c1-12-7-3-4-8-14(12)11-18-13(2)17-15-9-5-6-10-16(15)18/h3-10H,11H2,1-2H3
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n/an/a 331n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q270802Q
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM87252
PNG
(7-Cyclopropyl-8H-imidazo[4',5':3,4]benzo[1...)
Show SMILES C1CC1c1nc2ccc3[nH]snc3c2n1
Show InChI InChI=1S/C10H8N4S/c1-2-5(1)10-11-6-3-4-7-9(8(6)12-10)14-15-13-7/h3-5,13H,1-2H2
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n/an/a 1.20E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2C24V0K
More data for this
Ligand-Target Pair
Galanin receptor 3


(HUMAN)
BDBM3256
PNG
(4-(Benzylamino)quinazoline deriv. 7 | N-benzylquin...)
Show SMILES C(Nc1ncnc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)
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n/an/a 1.25E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q270802Q
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM87252
PNG
(7-Cyclopropyl-8H-imidazo[4',5':3,4]benzo[1...)
Show SMILES C1CC1c1nc2ccc3[nH]snc3c2n1
Show InChI InChI=1S/C10H8N4S/c1-2-5(1)10-11-6-3-4-7-9(8(6)12-10)14-15-13-7/h3-5,13H,1-2H2
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n/an/a>1.33E+3n/an/an/an/an/an/a



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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2794387
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM67623
PNG
(3-hydroxy-10-pyrido[1,2-a]indolecarbonitrile | 3-h...)
Show SMILES Oc1ccc2c(C#N)c3ccccn3c2c1
Show InChI InChI=1S/C13H8N2O/c14-8-11-10-5-4-9(16)7-13(10)15-6-2-1-3-12(11)15/h1-7,16H
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n/an/a 1.38E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2C24V0K
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM87271
PNG
(3-hydroxy-2-naphthalenecarbohydrazide | 3-hydroxyn...)
Show SMILES NNC(=O)c1cc2ccccc2cc1O
Show InChI InChI=1S/C11H10N2O2/c12-13-11(15)9-5-7-3-1-2-4-8(7)6-10(9)14/h1-6,14H,12H2,(H,13,15)
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n/an/a 1.58E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2C24V0K
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM87252
PNG
(7-Cyclopropyl-8H-imidazo[4',5':3,4]benzo[1...)
Show SMILES C1CC1c1nc2ccc3[nH]snc3c2n1
Show InChI InChI=1S/C10H8N4S/c1-2-5(1)10-11-6-3-4-7-9(8(6)12-10)14-15-13-7/h3-5,13H,1-2H2
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n/an/a 1.62E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
Galanin receptor 3


(HUMAN)
BDBM3256
PNG
(4-(Benzylamino)quinazoline deriv. 7 | N-benzylquin...)
Show SMILES C(Nc1ncnc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)
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n/an/a 2.42E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q270802Q
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM67623
PNG
(3-hydroxy-10-pyrido[1,2-a]indolecarbonitrile | 3-h...)
Show SMILES Oc1ccc2c(C#N)c3ccccn3c2c1
Show InChI InChI=1S/C13H8N2O/c14-8-11-10-5-4-9(16)7-13(10)15-6-2-1-3-12(11)15/h1-7,16H
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n/an/a 3.41E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM87334
PNG
(3-(4-Amino-phenyl)-chromen-2-one | 3-(4-aminopheny...)
Show SMILES Nc1ccc(cc1)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C15H11NO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H,16H2
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n/an/a 3.62E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2C24V0K
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM87252
PNG
(7-Cyclopropyl-8H-imidazo[4',5':3,4]benzo[1...)
Show SMILES C1CC1c1nc2ccc3[nH]snc3c2n1
Show InChI InChI=1S/C10H8N4S/c1-2-5(1)10-11-6-3-4-7-9(8(6)12-10)14-15-13-7/h3-5,13H,1-2H2
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n/an/a 4.83E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM87295
PNG
((4-methoxyphenyl)-(3-nitro-4-pyridyl)amine | MLS00...)
Show SMILES COc1ccc(Nc2ccncc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H11N3O3/c1-18-10-4-2-9(3-5-10)14-11-6-7-13-8-12(11)15(16)17/h2-8H,1H3,(H,13,14)
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n/an/a 5.32E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM87283
PNG
((6-amino-5-nitro-pyrimidin-4-yl)-benzyl-amine | 4-...)
Show SMILES Nc1ncnc(NCc2ccccc2)c1[N+]([O-])=O
Show InChI InChI=1S/C11H11N5O2/c12-10-9(16(17)18)11(15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,12,13,14,15)
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n/an/a 5.60E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM87295
PNG
((4-methoxyphenyl)-(3-nitro-4-pyridyl)amine | MLS00...)
Show SMILES COc1ccc(Nc2ccncc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H11N3O3/c1-18-10-4-2-9(3-5-10)14-11-6-7-13-8-12(11)15(16)17/h2-8H,1H3,(H,13,14)
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n/an/a 6.45E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM87271
PNG
(3-hydroxy-2-naphthalenecarbohydrazide | 3-hydroxyn...)
Show SMILES NNC(=O)c1cc2ccccc2cc1O
Show InChI InChI=1S/C11H10N2O2/c12-13-11(15)9-5-7-3-1-2-4-8(7)6-10(9)14/h1-6,14H,12H2,(H,13,15)
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n/an/a 7.02E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2794387
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM87271
PNG
(3-hydroxy-2-naphthalenecarbohydrazide | 3-hydroxyn...)
Show SMILES NNC(=O)c1cc2ccccc2cc1O
Show InChI InChI=1S/C11H10N2O2/c12-13-11(15)9-5-7-3-1-2-4-8(7)6-10(9)14/h1-6,14H,12H2,(H,13,15)
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n/an/a 7.35E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM87338
PNG
(7-nitrobenzo[f]quinoline | MLS001195060 | SMR00055...)
Show SMILES [O-][N+](=O)c1cccc2c1ccc1ncccc21
Show InChI InChI=1S/C13H8N2O2/c16-15(17)13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h1-8H
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n/an/a 8.07E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM87334
PNG
(3-(4-Amino-phenyl)-chromen-2-one | 3-(4-aminopheny...)
Show SMILES Nc1ccc(cc1)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C15H11NO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H,16H2
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n/an/a 8.26E+3n/an/an/an/an/an/a



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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM87264
PNG
(1-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]propan...)
Show SMILES CCC(=O)c1ccc(O)c(CC=C(C)C)c1
Show InChI InChI=1S/C14H18O2/c1-4-13(15)11-7-8-14(16)12(9-11)6-5-10(2)3/h5,7-9,16H,4,6H2,1-3H3
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n/an/a 8.77E+3n/an/an/an/an/an/a



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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM87334
PNG
(3-(4-Amino-phenyl)-chromen-2-one | 3-(4-aminopheny...)
Show SMILES Nc1ccc(cc1)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C15H11NO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H,16H2
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n/an/a 8.96E+3n/an/an/an/an/an/a



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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2794387
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM87295
PNG
((4-methoxyphenyl)-(3-nitro-4-pyridyl)amine | MLS00...)
Show SMILES COc1ccc(Nc2ccncc2[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H11N3O3/c1-18-10-4-2-9(3-5-10)14-11-6-7-13-8-12(11)15(16)17/h2-8H,1H3,(H,13,14)
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n/an/a 9.17E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q28914F2
More data for this
Ligand-Target Pair
COUP transcription factor 2 isoform a


(Homo sapiens)
BDBM3256
PNG
(4-(Benzylamino)quinazoline deriv. 7 | N-benzylquin...)
Show SMILES C(Nc1ncnc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)
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n/an/a 9.32E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21Z431S
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM87264
PNG
(1-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]propan...)
Show SMILES CCC(=O)c1ccc(O)c(CC=C(C)C)c1
Show InChI InChI=1S/C14H18O2/c1-4-13(15)11-7-8-14(16)12(9-11)6-5-10(2)3/h5,7-9,16H,4,6H2,1-3H3
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n/an/a 9.84E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM87283
PNG
((6-amino-5-nitro-pyrimidin-4-yl)-benzyl-amine | 4-...)
Show SMILES Nc1ncnc(NCc2ccccc2)c1[N+]([O-])=O
Show InChI InChI=1S/C11H11N5O2/c12-10-9(16(17)18)11(15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,12,13,14,15)
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n/an/a 1.03E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
COUP transcription factor 2 isoform a


(Homo sapiens)
BDBM3256
PNG
(4-(Benzylamino)quinazoline deriv. 7 | N-benzylquin...)
Show SMILES C(Nc1ncnc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)
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n/an/a 1.03E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21Z431S
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM87264
PNG
(1-[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]propan...)
Show SMILES CCC(=O)c1ccc(O)c(CC=C(C)C)c1
Show InChI InChI=1S/C14H18O2/c1-4-13(15)11-7-8-14(16)12(9-11)6-5-10(2)3/h5,7-9,16H,4,6H2,1-3H3
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n/an/a 1.16E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q28914F2
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM87319
PNG
(5H-pyrido[3,4-b][1,4]benzothiazine | MLS000766192 ...)
Show SMILES N1c2ccccc2Sc2cnccc12
Show InChI InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)13-9-5-6-12-7-11(9)14-10/h1-7,13H
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n/an/a 1.22E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM87319
PNG
(5H-pyrido[3,4-b][1,4]benzothiazine | MLS000766192 ...)
Show SMILES N1c2ccccc2Sc2cnccc12
Show InChI InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)13-9-5-6-12-7-11(9)14-10/h1-7,13H
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n/an/a 1.27E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
COUP transcription factor 2 isoform a


(Homo sapiens)
BDBM97137
PNG
(2-Methyl-1-(2-methyl-benzyl)-1H-benzoimidazole | 2...)
Show SMILES Cc1nc2ccccc2n1Cc1ccccc1C
Show InChI InChI=1S/C16H16N2/c1-12-7-3-4-8-14(12)11-18-13(2)17-15-9-5-6-10-16(15)18/h3-10H,11H2,1-2H3
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n/an/a 1.32E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21Z431S
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM87307
PNG
(2-methyl-7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidine ...)
Show SMILES Cc1cc2nccc(-c3ccncc3)n2n1
Show InChI InChI=1S/C12H10N4/c1-9-8-12-14-7-4-11(16(12)15-9)10-2-5-13-6-3-10/h2-8H,1H3
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n/an/a 1.33E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
Nuclear receptor ROR-alpha


(Homo sapiens)
BDBM3256
PNG
(4-(Benzylamino)quinazoline deriv. 7 | N-benzylquin...)
Show SMILES C(Nc1ncnc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)
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n/an/a 1.39E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2TH8K3N
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM87307
PNG
(2-methyl-7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidine ...)
Show SMILES Cc1cc2nccc(-c3ccncc3)n2n1
Show InChI InChI=1S/C12H10N4/c1-9-8-12-14-7-4-11(16(12)15-9)10-2-5-13-6-3-10/h2-8H,1H3
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n/an/a 1.41E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
nuclear receptor coactivator 3 isoform a


(Homo sapiens)
BDBM87327
PNG
(6-(4-tert-butylphenoxy)-3-pyridinamine | 6-(4-tert...)
Show SMILES CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1
Show InChI InChI=1S/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3
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n/an/a 1.46E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2HT2MXV
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM87327
PNG
(6-(4-tert-butylphenoxy)-3-pyridinamine | 6-(4-tert...)
Show SMILES CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1
Show InChI InChI=1S/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3
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n/an/a 1.58E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
COUP transcription factor 2 isoform a


(Homo sapiens)
BDBM100196
PNG
((1-hexyl-4-pyridylidene)amine;hydrobromide | 1-hex...)
Show SMILES CCCCCCn1ccc(=N)cc1
Show InChI InChI=1S/C11H18N2/c1-2-3-4-5-8-13-9-6-11(12)7-10-13/h6-7,9-10,12H,2-5,8H2,1H3
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n/an/a 1.58E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21Z431S
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM87307
PNG
(2-methyl-7-(4-pyridinyl)pyrazolo[1,5-a]pyrimidine ...)
Show SMILES Cc1cc2nccc(-c3ccncc3)n2n1
Show InChI InChI=1S/C12H10N4/c1-9-8-12-14-7-4-11(16(12)15-9)10-2-5-13-6-3-10/h2-8H,1H3
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n/an/a 1.59E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q28914F2
More data for this
Ligand-Target Pair
COUP transcription factor 2 isoform a


(Homo sapiens)
BDBM100197
PNG
((4-butyl-1,2,3,5,6,7-hexahydrodicyclopenta[1,2-c:1...)
Show SMILES CCCCn1c2CCCc2c(=N)c2CCCc12
Show InChI InChI=1S/C15H22N2/c1-2-3-10-17-13-8-4-6-11(13)15(16)12-7-5-9-14(12)17/h16H,2-10H2,1H3
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n/an/a 1.91E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21Z431S
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM87338
PNG
(7-nitrobenzo[f]quinoline | MLS001195060 | SMR00055...)
Show SMILES [O-][N+](=O)c1cccc2c1ccc1ncccc21
Show InChI InChI=1S/C13H8N2O2/c16-15(17)13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h1-8H
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n/an/a 1.92E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM87338
PNG
(7-nitrobenzo[f]quinoline | MLS001195060 | SMR00055...)
Show SMILES [O-][N+](=O)c1cccc2c1ccc1ncccc21
Show InChI InChI=1S/C13H8N2O2/c16-15(17)13-5-1-3-9-10-4-2-8-14-12(10)7-6-11(9)13/h1-8H
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n/an/a 2.09E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q28914F2
More data for this
Ligand-Target Pair
Steroidogenic Factor 1


(Homo sapiens (human))
BDBM3256
PNG
(4-(Benzylamino)quinazoline deriv. 7 | N-benzylquin...)
Show SMILES C(Nc1ncnc2ccccc12)c1ccccc1
Show InChI InChI=1S/C15H13N3/c1-2-6-12(7-3-1)10-16-15-13-8-4-5-9-14(13)17-11-18-15/h1-9,11H,10H2,(H,16,17,18)
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n/an/a 2.19E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2007)


BindingDB Entry DOI: 10.7270/Q2PR7TCX
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM87283
PNG
((6-amino-5-nitro-pyrimidin-4-yl)-benzyl-amine | 4-...)
Show SMILES Nc1ncnc(NCc2ccccc2)c1[N+]([O-])=O
Show InChI InChI=1S/C11H11N5O2/c12-10-9(16(17)18)11(15-7-14-10)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,12,13,14,15)
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n/an/a 2.41E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q28914F2
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM87271
PNG
(3-hydroxy-2-naphthalenecarbohydrazide | 3-hydroxyn...)
Show SMILES NNC(=O)c1cc2ccccc2cc1O
Show InChI InChI=1S/C11H10N2O2/c12-13-11(15)9-5-7-3-1-2-4-8(7)6-10(9)14/h1-6,14H,12H2,(H,13,15)
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n/an/a 2.72E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM67623
PNG
(3-hydroxy-10-pyrido[1,2-a]indolecarbonitrile | 3-h...)
Show SMILES Oc1ccc2c(C#N)c3ccccn3c2c1
Show InChI InChI=1S/C13H8N2O/c14-8-11-10-5-4-9(16)7-13(10)15-6-2-1-3-12(11)15/h1-7,16H
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n/an/a 2.81E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q28914F2
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM87319
PNG
(5H-pyrido[3,4-b][1,4]benzothiazine | MLS000766192 ...)
Show SMILES N1c2ccccc2Sc2cnccc12
Show InChI InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)13-9-5-6-12-7-11(9)14-10/h1-7,13H
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n/an/a 2.86E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q28914F2
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM87327
PNG
(6-(4-tert-butylphenoxy)-3-pyridinamine | 6-(4-tert...)
Show SMILES CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1
Show InChI InChI=1S/C15H18N2O/c1-15(2,3)11-4-7-13(8-5-11)18-14-9-6-12(16)10-17-14/h4-10H,16H2,1-3H3
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n/an/a 2.92E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q28914F2
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM87252
PNG
(7-Cyclopropyl-8H-imidazo[4',5':3,4]benzo[1...)
Show SMILES C1CC1c1nc2ccc3[nH]snc3c2n1
Show InChI InChI=1S/C10H8N4S/c1-2-5(1)10-11-6-3-4-7-9(8(6)12-10)14-15-13-7/h3-5,13H,1-2H2
PDB
MMDB

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n/an/a 3.02E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q28914F2
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM67623
PNG
(3-hydroxy-10-pyrido[1,2-a]indolecarbonitrile | 3-h...)
Show SMILES Oc1ccc2c(C#N)c3ccccn3c2c1
Show InChI InChI=1S/C13H8N2O/c14-8-11-10-5-4-9(16)7-13(10)15-6-2-1-3-12(11)15/h1-7,16H
PDB
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n/an/a>3.59E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2794387
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM67623
PNG
(3-hydroxy-10-pyrido[1,2-a]indolecarbonitrile | 3-h...)
Show SMILES Oc1ccc2c(C#N)c3ccccn3c2c1
Show InChI InChI=1S/C13H8N2O/c14-8-11-10-5-4-9(16)7-13(10)15-6-2-1-3-12(11)15/h1-7,16H
PDB
MMDB

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n/an/a>3.59E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
Alpha trans-inducing protein (VP16)


(Human herpesvirus 1 (strain 17) (HHV-1) (Human her...)
BDBM87334
PNG
(3-(4-Amino-phenyl)-chromen-2-one | 3-(4-aminopheny...)
Show SMILES Nc1ccc(cc1)-c1cc2ccccc2oc1=O
Show InChI InChI=1S/C15H11NO2/c16-12-7-5-10(6-8-12)13-9-11-3-1-2-4-14(11)18-15(13)17/h1-9H,16H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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n/an/a>3.59E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


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


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2D21W6V
More data for this
Ligand-Target Pair
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