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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 229.3
BDBM51800
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Wt: 247.2
BDBM67159
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Wt: 236.2
BDBM87615
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Wt: 287.6
BDBM91508
Wt: 255.3
BDBM94654
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Wt: 251.2
BDBM94711
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Wt: 243.2
BDBM94719
Wt: 283.3
BDBM94646
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Wt: 277.3
BDBM94731
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Wt: 254.2
BDBM94759
Wt: 266.2
BDBM94730
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Wt: 285.3
BDBM94765
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Wt: 257.3
BDBM94644
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Wt: 271.3
BDBM94645
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Wt: 283.3
BDBM94650
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Displayed 1 to 15 (of 98 total )  |  Next  |  Last  >>

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

Found 27 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
tyrosyl-DNA phosphodiesterase 2


(Homo sapiens)
BDBM94759
PNG
(4-[(5-methyl-1,2-oxazol-3-yl)amino]naphthalene-1,2...)
Show SMILES Cc1cc(NC2=CC(=O)C(=O)c3ccccc23)no1
Show InChI InChI=1S/C14H10N2O3/c1-8-6-13(16-19-8)15-11-7-12(17)14(18)10-5-3-2-4-9(10)11/h2-7H,1H3,(H,15,16)
PDB

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n/an/a 3.52E+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) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2WS8RXV
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM67159
PNG
(2-(2,3-diketoindolin-1-yl)acetic acid isopropyl es...)
Show SMILES CC(C)OC(=O)CN1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H13NO4/c1-8(2)18-11(15)7-14-10-6-4-3-5-9(10)12(16)13(14)17/h3-6,8H,7H2,1-2H3
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n/an/a 5.32E+3n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, C...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2CJ8BXT
More data for this
Ligand-Target Pair
Apelin receptor


(Homo sapiens)
BDBM67159
PNG
(2-(2,3-diketoindolin-1-yl)acetic acid isopropyl es...)
Show SMILES CC(C)OC(=O)CN1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H13NO4/c1-8(2)18-11(15)7-14-10-6-4-3-5-9(10)12(16)13(14)17/h3-6,8H,7H2,1-2H3
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n/an/a 6.07E+3n/an/an/an/an/an/a



Sanford-Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford- Sanford-Burnham Medical Research Institute(SBMRI, San...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MK6BBZ
More data for this
Ligand-Target Pair
protein artemis isoform a


(Homo sapiens)
BDBM51800
PNG
(4-(1H-indol-3-yl)-N-methyl-1,3-thiazol-2-amine | 4...)
Show SMILES CNc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C12H11N3S/c1-13-12-15-11(7-16-12)9-6-14-10-5-3-2-4-8(9)10/h2-7,14H,1H3,(H,13,15)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2MC8XP5
More data for this
Ligand-Target Pair
poly(A) binding protein, cytoplasmic 1


(Homo sapiens)
BDBM87615
PNG
(3,6-Di-pyridin-3-yl-[1,2,4,5]tetrazine | 3,6-bis(3...)
Show SMILES c1cncc(c1)-c1nnc(nn1)-c1cccnc1
Show InChI InChI=1S/C12H8N6/c1-3-9(7-13-5-1)11-15-17-12(18-16-11)10-4-2-6-14-8-10/h1-8H
PDB
MMDB

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n/an/a>6.60E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2ZW1JJF
More data for this
Ligand-Target Pair
poly(A) binding protein, cytoplasmic 1


(Homo sapiens)
BDBM87615
PNG
(3,6-Di-pyridin-3-yl-[1,2,4,5]tetrazine | 3,6-bis(3...)
Show SMILES c1cncc(c1)-c1nnc(nn1)-c1cccnc1
Show InChI InChI=1S/C12H8N6/c1-3-9(7-13-5-1)11-15-17-12(18-16-11)10-4-2-6-14-8-10/h1-8H
PDB
MMDB

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n/an/a>6.60E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...


PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2V40ST1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94650
PNG
(4-(7-ethyl-1H-indol-3-yl)-N-prop-2-enyl-1,3-thiazo...)
Show SMILES CCc1cccc2c(c[nH]c12)-c1csc(NCC=C)n1
Show InChI InChI=1S/C16H17N3S/c1-3-8-17-16-19-14(10-20-16)13-9-18-15-11(4-2)6-5-7-12(13)15/h3,5-7,9-10,18H,1,4,8H2,2H3,(H,17,19)
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n/an/an/an/a 9.24E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94654
PNG
(4-(1H-indol-3-yl)-N-prop-2-enyl-1,3-thiazol-2-amin...)
Show SMILES C=CCNc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C14H13N3S/c1-2-7-15-14-17-13(9-18-14)11-8-16-12-6-4-3-5-10(11)12/h2-6,8-9,16H,1,7H2,(H,15,17)
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n/an/an/an/a 5.69E+3n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94711
PNG
(2-methyl-3-(4-methyl-2-pyridinyl)-4-quinazolinone ...)
Show SMILES Cc1ccnc(c1)-n1c(C)nc2ccccc2c1=O
Show InChI InChI=1S/C15H13N3O/c1-10-7-8-16-14(9-10)18-11(2)17-13-6-4-3-5-12(13)15(18)19/h3-9H,1-2H3
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VT1QQ4
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM67159
PNG
(2-(2,3-diketoindolin-1-yl)acetic acid isopropyl es...)
Show SMILES CC(C)OC(=O)CN1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H13NO4/c1-8(2)18-11(15)7-14-10-6-4-3-5-9(10)12(16)13(14)17/h3-6,8H,7H2,1-2H3
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n/an/an/an/a 6.56E+3n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VT1QQ4
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM51800
PNG
(4-(1H-indol-3-yl)-N-methyl-1,3-thiazol-2-amine | 4...)
Show SMILES CNc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C12H11N3S/c1-13-12-15-11(7-16-12)9-6-14-10-5-3-2-4-8(9)10/h2-7,14H,1H3,(H,13,15)
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n/an/an/an/a 4.99E+3n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VT1QQ4
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94719
PNG
(MLS000723586 | N-[(Z)-(5-nitro-2-thienyl)methylene...)
Show SMILES CCOC(=O)NN=Cc1ccc(s1)[N+]([O-])=O
Show InChI InChI=1S/C8H9N3O4S/c1-2-15-8(12)10-9-5-6-3-4-7(16-6)11(13)14/h3-5H,2H2,1H3,(H,10,12)
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n/an/an/an/a 1.23E+4n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VT1QQ4
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94730
PNG
(MLS000703499 | N-(2-fluorophenyl)-5-nitro-2-thioph...)
Show SMILES [O-][N+](=O)c1ccc(s1)C(=O)Nc1ccccc1F
Show InChI InChI=1S/C11H7FN2O3S/c12-7-3-1-2-4-8(7)13-11(15)9-5-6-10(18-9)14(16)17/h1-6H,(H,13,15)
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n/an/an/an/a 8.89E+3n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VT1QQ4
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94731
PNG
(4-(3-naphthalen-1-yl-1H-pyrazol-5-yl)piperidine | ...)
Show SMILES C1CC(CCN1)c1cc(n[nH]1)-c1cccc2ccccc12
Show InChI InChI=1S/C18H19N3/c1-2-6-15-13(4-1)5-3-7-16(15)18-12-17(20-21-18)14-8-10-19-11-9-14/h1-7,12,14,19H,8-11H2,(H,20,21)
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n/an/an/an/a>8.00E+4n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VT1QQ4
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94645
PNG
(MLS-0356781.0001 | N-butan-2-yl-4-(1H-indol-3-yl)-...)
Show SMILES CCC(C)Nc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C15H17N3S/c1-3-10(2)17-15-18-14(9-19-15)12-8-16-13-7-5-4-6-11(12)13/h4-10,16H,3H2,1-2H3,(H,17,18)
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n/an/an/an/a 4.36E+3n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VT1QQ4
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94650
PNG
(4-(7-ethyl-1H-indol-3-yl)-N-prop-2-enyl-1,3-thiazo...)
Show SMILES CCc1cccc2c(c[nH]c12)-c1csc(NCC=C)n1
Show InChI InChI=1S/C16H17N3S/c1-3-8-17-16-19-14(10-20-16)13-9-18-15-11(4-2)6-5-7-12(13)15/h3,5-7,9-10,18H,1,4,8H2,2H3,(H,17,19)
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n/an/an/an/a 4.50E+3n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VT1QQ4
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM91508
PNG
(2-chloranyl-3-(furan-2-ylmethylamino)naphthalene-1...)
Show SMILES Oc1c(Cl)c(N=Cc2ccco2)c(O)c2ccccc12
Show InChI InChI=1S/C15H10ClNO3/c16-12-13(17-8-9-4-3-7-20-9)15(19)11-6-2-1-5-10(11)14(12)18/h1-8,18-19H
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n/an/an/an/a 4.97E+3n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VT1QQ4
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94759
PNG
(4-[(5-methyl-1,2-oxazol-3-yl)amino]naphthalene-1,2...)
Show SMILES Cc1cc(NC2=CC(=O)C(=O)c3ccccc23)no1
Show InChI InChI=1S/C14H10N2O3/c1-8-6-13(16-19-8)15-11-7-12(17)14(18)10-5-3-2-4-9(10)11/h2-7H,1H3,(H,15,16)
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n/an/an/an/a 6.66E+3n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VT1QQ4
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94765
PNG
(MLS001201694 | N-(3-cyano-2-thienyl)-1,3-benzothia...)
Show SMILES O=C(Nc1sccc1C#N)c1ccc2ncsc2c1
Show InChI InChI=1S/C13H7N3OS2/c14-6-9-3-4-18-13(9)16-12(17)8-1-2-10-11(5-8)19-7-15-10/h1-5,7H,(H,16,17)
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n/an/an/an/a 4.27E+4n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VT1QQ4
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM87615
PNG
(3,6-Di-pyridin-3-yl-[1,2,4,5]tetrazine | 3,6-bis(3...)
Show SMILES c1cncc(c1)-c1nnc(nn1)-c1cccnc1
Show InChI InChI=1S/C12H8N6/c1-3-9(7-13-5-1)11-15-17-12(18-16-11)10-4-2-6-14-8-10/h1-8H
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n/an/an/an/a 8.73E+3n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2VT1QQ4
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94646
PNG
(1-(4-fluorophenyl)-2-(2-imino-3-methyl-1-benzimida...)
Show SMILES Cn1c2ccccc2n(CC(=O)c2ccc(F)cc2)c1=N
Show InChI InChI=1S/C16H14FN3O/c1-19-13-4-2-3-5-14(13)20(16(19)18)10-15(21)11-6-8-12(17)9-7-11/h2-9,18H,10H2,1H3
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n/an/an/an/a 3.45E+4n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM51800
PNG
(4-(1H-indol-3-yl)-N-methyl-1,3-thiazol-2-amine | 4...)
Show SMILES CNc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C12H11N3S/c1-13-12-15-11(7-16-12)9-6-14-10-5-3-2-4-8(9)10/h2-7,14H,1H3,(H,13,15)
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n/an/an/an/a 1.03E+4n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94645
PNG
(MLS-0356781.0001 | N-butan-2-yl-4-(1H-indol-3-yl)-...)
Show SMILES CCC(C)Nc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C15H17N3S/c1-3-10(2)17-15-18-14(9-19-15)12-8-16-13-7-5-4-6-11(12)13/h4-10,16H,3H2,1-2H3,(H,17,18)
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n/an/an/an/a 7.05E+3n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
LARGE


(Homo sapiens)
BDBM94644
PNG
(4-(7-ethyl-1H-indol-3-yl)-N-methyl-1,3-thiazol-2-a...)
Show SMILES CCc1cccc2c(c[nH]c12)-c1csc(NC)n1
Show InChI InChI=1S/C14H15N3S/c1-3-9-5-4-6-10-11(7-16-13(9)10)12-8-18-14(15-2)17-12/h4-8,16H,3H2,1-2H3,(H,15,17)
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n/an/an/an/a 3.99E+3n/an/an/an/a



Burnham Center for Chemical Genomics

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PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2833QM1
More data for this
Ligand-Target Pair
MSRA protein


(Bos taurus)
BDBM91508
PNG
(2-chloranyl-3-(furan-2-ylmethylamino)naphthalene-1...)
Show SMILES Oc1c(Cl)c(N=Cc2ccco2)c(O)c2ccccc12
Show InChI InChI=1S/C15H10ClNO3/c16-12-13(17-8-9-4-3-7-20-9)15(19)11-6-2-1-5-10(11)14(12)18/h1-8,18-19H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PCBioAssay
n/an/an/an/a>1.04E+5n/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/Q2BZ64NT
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM51800
PNG
(4-(1H-indol-3-yl)-N-methyl-1,3-thiazol-2-amine | 4...)
Show SMILES CNc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C12H11N3S/c1-13-12-15-11(7-16-12)9-6-14-10-5-3-2-4-8(9)10/h2-7,14H,1H3,(H,13,15)
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 3.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03MH084830-01 Project Title: TR-FRET HTS Assay for Inhibitors of MEKK2-MEK5 PB1 Domain...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q25Q4THK
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 2


(Homo sapiens)
BDBM51800
PNG
(4-(1H-indol-3-yl)-N-methyl-1,3-thiazol-2-amine | 4...)
Show SMILES CNc1nc(cs1)-c1c[nH]c2ccccc12
Show InChI InChI=1S/C12H11N3S/c1-13-12-15-11(7-16-12)9-6-14-10-5-3-2-4-8(9)10/h2-7,14H,1H3,(H,13,15)
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 3.00E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03MH084830-01 Project Title: TR-FRET HTS Assay for Inhibitors of MEKK2-MEK5 PB1 Domain...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q21Z42TP
More data for this
Ligand-Target Pair