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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 190.1
BDBM49874
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Wt: 127.1
BDBM60985
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Wt: 213.3
BDBM66023
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Wt: 208.1
BDBM66065
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Wt: 219.2
BDBM66034
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Wt: 174.1
BDBM66079
Wt: 221.2
BDBM66080
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Wt: 207.2
BDBM66087
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Wt: 196.2
BDBM64173
Wt: 224.6
BDBM64648
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Wt: 219.6
BDBM65393
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Wt: 190.1
BDBM64987
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Wt: 188.1
BDBM76304
Wt: 179.6
BDBM76305
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Wt: 189.1
BDBM50300323
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Displayed 1 to 15 (of 212 total )  |  Next  |  Last  >>

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

Found 57 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
Cathepsin (B and K)


(Homo sapiens)
BDBM64987
PNG
(5-nitro-8-quinolinol | 5-nitroquinolin-8-ol | 8-HY...)
Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12
Show InChI InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
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3.95E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Mixed inhibition of cathepsin B (unknown origin) endopeptidase activity assessed as inhibition constant for enzyme-substrate-inhibitor complex


J Med Chem 56: 521-33 (2013)


Article DOI: 10.1021/jm301544x
BindingDB Entry DOI: 10.7270/Q24Q7W9J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Isocitrate dehydrogenase [NADP] cytoplasmic


(Homo sapiens (Human))
BDBM66087
PNG
(2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methyl-2-p...)
Show SMILES Cc1cc(C2CCCCC2)n(O)c(=O)c1
Show InChI InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
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>5.00E+4n/an/an/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human IDH1 R132H mutant expressed in Escherichia coli BL21-CodonPlus assessed as reduction in NADPH consumption


J Med Chem 57: 8307-18 (2014)


Article DOI: 10.1021/jm500660f
BindingDB Entry DOI: 10.7270/Q23J3FJR
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM64987
PNG
(5-nitro-8-quinolinol | 5-nitroquinolin-8-ol | 8-HY...)
Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12
Show InChI InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
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1.54E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Mixed inhibition of cathepsin B (unknown origin) endopeptidase activity assessed as inhibition constant for enzyme-inhibitor complex


J Med Chem 56: 521-33 (2013)


Article DOI: 10.1021/jm301544x
BindingDB Entry DOI: 10.7270/Q24Q7W9J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin (B and K)


(Homo sapiens)
BDBM64987
PNG
(5-nitro-8-quinolinol | 5-nitroquinolin-8-ol | 8-HY...)
Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12
Show InChI InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
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2.72E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of cathepsin B (unknown origin) exopeptidase activity assessed as inhibition constant for enzyme-inhibitor complex


J Med Chem 56: 521-33 (2013)


Article DOI: 10.1021/jm301544x
BindingDB Entry DOI: 10.7270/Q24Q7W9J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (human))
BDBM60985
PNG
(1-hydroxy-2-pyridinethione | 1-hydroxypyridine-2-t...)
Show SMILES On1ccccc1=S
Show InChI InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H
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5.10E+5n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase using p-nitrophenylacetate as substrate preincubated for 10 mins before substrate addition by spectrophotometr...


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (human))
BDBM64987
PNG
(5-nitro-8-quinolinol | 5-nitroquinolin-8-ol | 8-HY...)
Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12
Show InChI InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
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n/an/a 55n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human methionine aminopeptidase 2


Citation and Details

Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (human))
BDBM76305
PNG
(5-chloranylquinolin-8-ol | 5-chloro-8-quinolinol |...)
Show SMILES Oc1ccc(Cl)c2cccnc12
Show InChI InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
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n/an/a 55n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human N-terminal GST/His6-tagged methionine aminopeptidase 2 expressed in baculovirus infected sf9 cells using ...


Bioorg Med Chem 25: 813-824 (2017)


Article DOI: 10.1016/j.bmc.2016.11.013
More data for this
Ligand-Target Pair
Methionine aminopeptidase 2


(Homo sapiens (human))
BDBM76305
PNG
(5-chloranylquinolin-8-ol | 5-chloro-8-quinolinol |...)
Show SMILES Oc1ccc(Cl)c2cccnc12
Show InChI InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
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n/an/a 1.27E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human methionine aminopeptidase 2


Citation and Details

Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM64173
PNG
(1-(2-furanyl)-3-phenyl-2-propyn-1-one | 1-(2-furyl...)
Show SMILES O=C(C#Cc1ccccc1)c1ccco1
Show InChI InChI=1S/C13H8O2/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-7,10H
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n/an/a 2.25E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Hypoxia-inducible factor 1-alpha


(Homo sapiens (Human))
BDBM66087
PNG
(2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methyl-2-p...)
Show SMILES Cc1cc(C2CCCCC2)n(O)c(=O)c1
Show InChI InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
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n/an/a 4.50E+3n/an/an/an/an/an/a



Weill Medical College of Cornell University



Assay Description
The predication of no specific interaction between enzyme and iron-binding inhibitors but the Enzyme inhibition constants (IC50s)will change in paral...


Chem Biol 17: 380-91 (2010)


Article DOI: 10.1016/j.chembiol.2010.03.008
BindingDB Entry DOI: 10.7270/Q20K271K
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM64173
PNG
(1-(2-furanyl)-3-phenyl-2-propyn-1-one | 1-(2-furyl...)
Show SMILES O=C(C#Cc1ccccc1)c1ccco1
Show InChI InChI=1S/C13H8O2/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-7,10H
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n/an/a 8.43E+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)
BDBM64173
PNG
(1-(2-furanyl)-3-phenyl-2-propyn-1-one | 1-(2-furyl...)
Show SMILES O=C(C#Cc1ccccc1)c1ccco1
Show InChI InChI=1S/C13H8O2/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-7,10H
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n/an/a 1.13E+4n/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
SUMO/sentrin specific peptidase family member 8


(Homo sapiens)
BDBM66065
PNG
(5-fluoranyl-7-nitro-quinolin-8-ol | 5-fluoro-7-nit...)
Show SMILES Oc1c(cc(F)c2cccnc12)[N+]([O-])=O
Show InChI InChI=1S/C9H5FN2O3/c10-6-4-7(12(14)15)9(13)8-5(6)2-1-3-11-8/h1-4,13H
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n/an/a 1.20E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2JM2870
More data for this
Ligand-Target Pair
SUMO/sentrin specific peptidase family member 8


(Homo sapiens)
BDBM66065
PNG
(5-fluoranyl-7-nitro-quinolin-8-ol | 5-fluoro-7-nit...)
Show SMILES Oc1c(cc(F)c2cccnc12)[N+]([O-])=O
Show InChI InChI=1S/C9H5FN2O3/c10-6-4-7(12(14)15)9(13)8-5(6)2-1-3-11-8/h1-4,13H
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n/an/a 1.20E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2P849HJ
More data for this
Ligand-Target Pair
Toll-like receptor 9 (TLR9)


(Homo sapiens (Human))
BDBM64173
PNG
(1-(2-furanyl)-3-phenyl-2-propyn-1-one | 1-(2-furyl...)
Show SMILES O=C(C#Cc1ccccc1)c1ccco1
Show InChI InChI=1S/C13H8O2/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-7,10H
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Monoglyceride lipase


(Homo sapiens (human))
BDBM50300323
PNG
(1-(4-Hydroxyphenyl)maleimide | CHEMBL565893 | cid_...)
Show SMILES Oc1ccc(cc1)N1C(=O)C=CC1=O
Show InChI InChI=1S/C10H7NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-6,12H
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n/an/a 1.29E+4n/an/an/an/an/an/a



Louvain Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]2-OG from human MGL by liquid scintillation counting


J Med Chem 52: 7410-20 (2009)


Article DOI: 10.1021/jm900461w
BindingDB Entry DOI: 10.7270/Q2TM7B59
More data for this
Ligand-Target Pair
Methionine Aminopeptidase Type 1 (MetAP1)


(Homo sapiens (human))
BDBM76305
PNG
(5-chloranylquinolin-8-ol | 5-chloro-8-quinolinol |...)
Show SMILES Oc1ccc(Cl)c2cccnc12
Show InChI InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
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n/an/a 1.29E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human methionine aminopeptidase 1


Citation and Details

Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Methionine Aminopeptidase Type 1 (MetAP1)


(Homo sapiens (human))
BDBM64987
PNG
(5-nitro-8-quinolinol | 5-nitroquinolin-8-ol | 8-HY...)
Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12
Show InChI InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
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n/an/a>1.50E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human methionine aminopeptidase 1


Citation and Details

Article DOI: 10.1021/ml400034m
BindingDB Entry DOI: 10.7270/Q2XW4M72
More data for this
Ligand-Target Pair
Methionine Aminopeptidase Type 1 (MetAP1)


(Homo sapiens (human))
BDBM76305
PNG
(5-chloranylquinolin-8-ol | 5-chloro-8-quinolinol |...)
Show SMILES Oc1ccc(Cl)c2cccnc12
Show InChI InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
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n/an/a>1.50E+4n/an/an/an/an/an/a



Northern Illinois University

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length human His-tagged methionine aminopeptidase 1 expressed in Escherichia coli BL21(DE3) using methionylprolyl-p-ni...


Bioorg Med Chem 25: 813-824 (2017)


Article DOI: 10.1016/j.bmc.2016.11.013
More data for this
Ligand-Target Pair
C-C chemokine receptor type 6 (CCR6)


(Homo sapiens (Human))
BDBM66034
PNG
((6E)-4-methyl-6-(1,3-thiazol-2-ylhydrazinylidene)c...)
Show SMILES Cc1ccc(O)c(c1)N=Nc1nccs1
Show InChI InChI=1S/C10H9N3OS/c1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10/h2-6,14H,1H3
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n/an/a 2.16E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

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


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20P0XHD
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM64173
PNG
(1-(2-furanyl)-3-phenyl-2-propyn-1-one | 1-(2-furyl...)
Show SMILES O=C(C#Cc1ccccc1)c1ccco1
Show InChI InChI=1S/C13H8O2/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-7,10H
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n/an/a>4.98E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)
BDBM64173
PNG
(1-(2-furanyl)-3-phenyl-2-propyn-1-one | 1-(2-furyl...)
Show SMILES O=C(C#Cc1ccccc1)c1ccco1
Show InChI InChI=1S/C13H8O2/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-7,10H
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n/an/a>4.98E+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 (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM49874
PNG
(6-Nitro-quinolin-8-ol | 6-nitro-8-quinolinol | 6-n...)
Show SMILES Oc1cc(cc2cccnc12)[N+]([O-])=O
Show InChI InChI=1S/C9H6N2O3/c12-8-5-7(11(13)14)4-6-2-1-3-10-9(6)8/h1-5,12H
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n/an/a 6.23E+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 (2010)


BindingDB Entry DOI: 10.7270/Q2TB15CW
More data for this
Ligand-Target Pair
Beta-galactosidase


(Escherichia coli)
BDBM76305
PNG
(5-chloranylquinolin-8-ol | 5-chloro-8-quinolinol |...)
Show SMILES Oc1ccc(Cl)c2cccnc12
Show InChI InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2NG4P4X
More data for this
Ligand-Target Pair
C-C chemokine receptor type 6 (CCR6)


(Homo sapiens (Human))
BDBM49874
PNG
(6-Nitro-quinolin-8-ol | 6-nitro-8-quinolinol | 6-n...)
Show SMILES Oc1cc(cc2cccnc12)[N+]([O-])=O
Show InChI InChI=1S/C9H6N2O3/c12-8-5-7(11(13)14)4-6-2-1-3-10-9(6)8/h1-5,12H
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n/an/a>6.66E+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 (2011)


BindingDB Entry DOI: 10.7270/Q20P0XHD
More data for this
Ligand-Target Pair
C-C chemokine receptor type 6 (CCR6)


(Homo sapiens (Human))
BDBM76305
PNG
(5-chloranylquinolin-8-ol | 5-chloro-8-quinolinol |...)
Show SMILES Oc1ccc(Cl)c2cccnc12
Show InChI InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
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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 (2011)


BindingDB Entry DOI: 10.7270/Q20P0XHD
More data for this
Ligand-Target Pair
Beta-galactosidase


(Escherichia coli)
BDBM66034
PNG
((6E)-4-methyl-6-(1,3-thiazol-2-ylhydrazinylidene)c...)
Show SMILES Cc1ccc(O)c(c1)N=Nc1nccs1
Show InChI InChI=1S/C10H9N3OS/c1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10/h2-6,14H,1H3
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2NG4P4X
More data for this
Ligand-Target Pair
Beta-galactosidase


(Escherichia coli)
BDBM49874
PNG
(6-Nitro-quinolin-8-ol | 6-nitro-8-quinolinol | 6-n...)
Show SMILES Oc1cc(cc2cccnc12)[N+]([O-])=O
Show InChI InChI=1S/C9H6N2O3/c12-8-5-7(11(13)14)4-6-2-1-3-10-9(6)8/h1-5,12H
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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 (2011)


BindingDB Entry DOI: 10.7270/Q2NG4P4X
More data for this
Ligand-Target Pair
Fatty-acid amide hydrolase 1 (FAAH)


(Homo sapiens (Human))
BDBM50300323
PNG
(1-(4-Hydroxyphenyl)maleimide | CHEMBL565893 | cid_...)
Show SMILES Oc1ccc(cc1)N1C(=O)C=CC1=O
Show InChI InChI=1S/C10H7NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-6,12H
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n/an/a 2.88E+5n/an/an/an/an/an/a



Louvain Drug Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]ethanolamine from human recombinant FAAH by liquid scintillation counting


J Med Chem 52: 7410-20 (2009)


Article DOI: 10.1021/jm900461w
BindingDB Entry DOI: 10.7270/Q2TM7B59
More data for this
Ligand-Target Pair
Multidrug and toxin extrusion protein 1


(Homo sapiens)
BDBM66087
PNG
(2-aminoethanol;6-cyclohexyl-1-hydroxy-4-methyl-2-p...)
Show SMILES Cc1cc(C2CCCCC2)n(O)c(=O)c1
Show InChI InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay


J Med Chem 56: 781-95 (2013)


Article DOI: 10.1021/jm301302s
BindingDB Entry DOI: 10.7270/Q2F76DWZ
More data for this
Ligand-Target Pair
Antrax lethal toxin


(Bacillus anthracis)
BDBM60985
PNG
(1-hydroxy-2-pyridinethione | 1-hydroxypyridine-2-t...)
Show SMILES On1ccccc1=S
Show InChI InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H
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n/an/a 5.00E+6n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to anthrax lethal factor


J Med Chem 57: 7126-35 (2014)


Article DOI: 10.1021/jm500984b
BindingDB Entry DOI: 10.7270/Q20V8FD1
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM66080
PNG
(3-(2-aminophenyl)-1-phenyl-2-propyn-1-one | 3-(2-a...)
Show SMILES Nc1ccccc1C#CC(=O)c1ccccc1
Show InChI InChI=1S/C15H11NO/c16-14-9-5-4-6-12(14)10-11-15(17)13-7-2-1-3-8-13/h1-9H,16H2
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n/an/an/an/a 8.09E+3n/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 (2011)


BindingDB Entry DOI: 10.7270/Q22N50RJ
More data for this
Ligand-Target Pair
LAP4


(Saccharomyces cerevisiae)
BDBM50300323
PNG
(1-(4-Hydroxyphenyl)maleimide | CHEMBL565893 | cid_...)
Show SMILES Oc1ccc(cc1)N1C(=O)C=CC1=O
Show InChI InChI=1S/C10H7NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-6,12H
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q21R6P02
More data for this
Ligand-Target Pair
LAP4


(Saccharomyces cerevisiae)
BDBM64987
PNG
(5-nitro-8-quinolinol | 5-nitroquinolin-8-ol | 8-HY...)
Show SMILES Oc1ccc([N+]([O-])=O)c2cccnc12
Show InChI InChI=1S/C9H6N2O3/c12-8-4-3-7(11(13)14)6-2-1-5-10-9(6)8/h1-5,12H
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q21R6P02
More data for this
Ligand-Target Pair
citrate synthase 2


(Saccharomyces cerevisiae)
BDBM66034
PNG
((6E)-4-methyl-6-(1,3-thiazol-2-ylhydrazinylidene)c...)
Show SMILES Cc1ccc(O)c(c1)N=Nc1nccs1
Show InChI InChI=1S/C10H9N3OS/c1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10/h2-6,14H,1H3
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n/an/an/an/a 1.13E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q25H7DRT
More data for this
Ligand-Target Pair
MEP2


(Saccharomyces cerevisiae)
BDBM66023
PNG
(2-octyl-1,2-thiazol-3-one | 2-octyl-3-isothiazolon...)
Show SMILES CCCCCCCCn1sccc1=O
Show InChI InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
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n/an/an/an/a 1.23E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2F18X5F
More data for this
Ligand-Target Pair
RPL19A


(Saccharomyces cerevisiae)
BDBM66023
PNG
(2-octyl-1,2-thiazol-3-one | 2-octyl-3-isothiazolon...)
Show SMILES CCCCCCCCn1sccc1=O
Show InChI InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
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NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2JQ0ZGP
More data for this
Ligand-Target Pair
RPL19A


(Saccharomyces cerevisiae)
BDBM64173
PNG
(1-(2-furanyl)-3-phenyl-2-propyn-1-one | 1-(2-furyl...)
Show SMILES O=C(C#Cc1ccccc1)c1ccco1
Show InChI InChI=1S/C13H8O2/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-7,10H
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n/an/an/an/a 2.56E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2JQ0ZGP
More data for this
Ligand-Target Pair
RPL19A


(Saccharomyces cerevisiae)
BDBM65393
PNG
(4-chloranyl-8-methyl-[1,2,3,4]tetrazolo[1,5-a]quin...)
Show SMILES Cc1ccc2nc(Cl)c3nnnn3c2c1
Show InChI InChI=1S/C9H6ClN5/c1-5-2-3-6-7(4-5)15-9(8(10)11-6)12-13-14-15/h2-4H,1H3
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n/an/an/an/a 5.33E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2JQ0ZGP
More data for this
Ligand-Target Pair
RPL19A


(Saccharomyces cerevisiae)
BDBM64648
PNG
(5-chloranyl-7-nitro-quinolin-8-ol | 5-chloro-7-nit...)
Show SMILES Oc1c(cc(Cl)c2cccnc12)[N+]([O-])=O
Show InChI InChI=1S/C9H5ClN2O3/c10-6-4-7(12(14)15)9(13)8-5(6)2-1-3-11-8/h1-4,13H
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n/an/an/an/a 1.30E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2JQ0ZGP
More data for this
Ligand-Target Pair
RPL19A


(Saccharomyces cerevisiae)
BDBM50300323
PNG
(1-(4-Hydroxyphenyl)maleimide | CHEMBL565893 | cid_...)
Show SMILES Oc1ccc(cc1)N1C(=O)C=CC1=O
Show InChI InChI=1S/C10H7NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-6,12H
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n/an/an/an/a 1.26E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2JQ0ZGP
More data for this
Ligand-Target Pair
Hsf1 protein


(Mus musculus)
BDBM64173
PNG
(1-(2-furanyl)-3-phenyl-2-propyn-1-one | 1-(2-furyl...)
Show SMILES O=C(C#Cc1ccccc1)c1ccco1
Show InChI InChI=1S/C13H8O2/c14-12(13-7-4-10-15-13)9-8-11-5-2-1-3-6-11/h1-7,10H
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n/an/an/an/a 6.57E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Heat Shock Factor-1 (HSF-1), Stress Response, MG132, NIH3T3, Luminescence Assay Overview: Modified NIH3T3, transformed to express firefly...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MW2FKX
More data for this
Ligand-Target Pair
Nuclear factor NF-kappa-B


(Homo sapiens (Human))
BDBM49874
PNG
(6-Nitro-quinolin-8-ol | 6-nitro-8-quinolinol | 6-n...)
Show SMILES Oc1cc(cc2cccnc12)[N+]([O-])=O
Show InChI InChI=1S/C9H6N2O3/c12-8-5-7(11(13)14)4-6-2-1-3-10-9(6)8/h1-5,12H
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n/an/an/an/a 7.94E+3n/an/an/an/a



SRMLSC

Curated by PubChem BioAssay


Assay Description
Southern Research Molecular Libraries Screening Center (SRMLSC) Southern Research Institute (Birmingham, Alabama) NIH Molecular Libraries Screening C...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q27P8WT7
More data for this
Ligand-Target Pair
LAP4


(Saccharomyces cerevisiae)
BDBM66065
PNG
(5-fluoranyl-7-nitro-quinolin-8-ol | 5-fluoro-7-nit...)
Show SMILES Oc1c(cc(F)c2cccnc12)[N+]([O-])=O
Show InChI InChI=1S/C9H5FN2O3/c10-6-4-7(12(14)15)9(13)8-5(6)2-1-3-11-8/h1-4,13H
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n/an/an/an/a 1.19E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q21R6P02
More data for this
Ligand-Target Pair
LAP4


(Saccharomyces cerevisiae)
BDBM76305
PNG
(5-chloranylquinolin-8-ol | 5-chloro-8-quinolinol |...)
Show SMILES Oc1ccc(Cl)c2cccnc12
Show InChI InChI=1S/C9H6ClNO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
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n/an/an/an/a 2.08E+5n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2057DDB
More data for this
Ligand-Target Pair
LAP4


(Saccharomyces cerevisiae)
BDBM76304
PNG
(8-hydroxy-4-quinolinecarboxamide;2,2,2-trifluoroac...)
Show SMILES NC(=O)c1ccnc2c(O)cccc12
Show InChI InChI=1S/C10H8N2O2/c11-10(14)7-4-5-12-9-6(7)2-1-3-8(9)13/h1-5,13H,(H2,11,14)
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n/an/an/an/a 3.54E+4n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2057DDB
More data for this
Ligand-Target Pair
LAP4


(Saccharomyces cerevisiae)
BDBM64648
PNG
(5-chloranyl-7-nitro-quinolin-8-ol | 5-chloro-7-nit...)
Show SMILES Oc1c(cc(Cl)c2cccnc12)[N+]([O-])=O
Show InChI InChI=1S/C9H5ClN2O3/c10-6-4-7(12(14)15)9(13)8-5(6)2-1-3-11-8/h1-4,13H
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n/an/an/an/a 859n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q21R6P02
More data for this
Ligand-Target Pair
LAP4


(Saccharomyces cerevisiae)
BDBM65393
PNG
(4-chloranyl-8-methyl-[1,2,3,4]tetrazolo[1,5-a]quin...)
Show SMILES Cc1ccc2nc(Cl)c3nnnn3c2c1
Show InChI InChI=1S/C9H6ClN5/c1-5-2-3-6-7(4-5)15-9(8(10)11-6)12-13-14-15/h2-4H,1H3
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n/an/an/an/a 3.84E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q21R6P02
More data for this
Ligand-Target Pair
LAP4


(Saccharomyces cerevisiae)
BDBM66023
PNG
(2-octyl-1,2-thiazol-3-one | 2-octyl-3-isothiazolon...)
Show SMILES CCCCCCCCn1sccc1=O
Show InChI InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
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KEGG
PC cid
PC sid
UniChem

Similars

n/an/an/an/a 912n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q21R6P02
More data for this
Ligand-Target Pair
LAP4


(Saccharomyces cerevisiae)
BDBM66034
PNG
((6E)-4-methyl-6-(1,3-thiazol-2-ylhydrazinylidene)c...)
Show SMILES Cc1ccc(O)c(c1)N=Nc1nccs1
Show InChI InChI=1S/C10H9N3OS/c1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10/h2-6,14H,1H3
PDB

KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
n/an/an/an/a 4.52E+3n/an/an/an/a



NMMLSC

Curated by PubChem BioAssay


Assay Description
University of New Mexico Assay Overview: Assay Support: 1R03 MH086450-01 Project Title: Chemical Screen of TOR pathway GFP fusion proteins in S. ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q21R6P02
More data for this
Ligand-Target Pair
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