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PubChem AID 463228

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM75859
PNG
(5-[(E)-(tert-butylthiocarbamoylhydrazono)methyl]-1...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)NC(C)(C)C)-c1ccccc1 |w:10.11|
Show InChI InChI=1S/C17H21N5O2S/c1-17(2,3)20-16(25)21-18-11-14-13(15(23)24-4)10-19-22(14)12-8-6-5-7-9-12/h5-11H,1-4H3,(H2,20,21,25)
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n/an/a 6.58E+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/Q2QV3K0X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM61632
PNG
(5-[(E)-(tert-butylthiocarbamoylhydrazono)methyl]-1...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)NC(C)(C)C)-c1ccc(F)cc1F |w:10.11|
Show InChI InChI=1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)
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n/an/a 9.08E+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/Q2QV3K0X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM75860
PNG
(1-phenyl-5-[(E)-(phenylthiocarbamoylhydrazono)meth...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)Nc1ccccc1)-c1ccccc1 |w:10.11|
Show InChI InChI=1S/C19H17N5O2S/c1-26-18(25)16-12-21-24(15-10-6-3-7-11-15)17(16)13-20-23-19(27)22-14-8-4-2-5-9-14/h2-13H,1H3,(H2,22,23,27)
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n/an/a 1.51E+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 (2010)


BindingDB Entry DOI: 10.7270/Q2QV3K0X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM75858
PNG
(1-tert-butyl-3-[[(E)-[3-(4-methoxyphenyl)-4-pyrazo...)
Show SMILES COc1ccc(cc1)-c1n[nH]cc1C=NNC(=S)NC(C)(C)C |w:14.16|
Show InChI InChI=1S/C16H21N5OS/c1-16(2,3)19-15(23)21-18-10-12-9-17-20-14(12)11-5-7-13(22-4)8-6-11/h5-10H,1-4H3,(H,17,20)(H2,19,21,23)/b18-10+
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n/an/a 1.64E+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 (2010)


BindingDB Entry DOI: 10.7270/Q2QV3K0X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM75870
PNG
(1-phenyl-5-[(E)-(thiocarbamoylhydrazono)methyl]pyr...)
Show SMILES COC(=O)c1cnn(c1C=NNC(N)=S)-c1ccccc1 |w:10.11|
Show InChI InChI=1S/C13H13N5O2S/c1-20-12(19)10-7-16-18(9-5-3-2-4-6-9)11(10)8-15-17-13(14)21/h2-8H,1H3,(H3,14,17,21)
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n/an/a>3.20E+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 (2010)


BindingDB Entry DOI: 10.7270/Q2QV3K0X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM75867
PNG
(1-(4-chlorophenyl)-5-[(E)-(methylthiocarbamoylhydr...)
Show SMILES CNC(=S)NN=Cc1c(cnn1-c1ccc(Cl)cc1)C(=O)OC |w:5.4|
Show InChI InChI=1S/C14H14ClN5O2S/c1-16-14(23)19-17-8-12-11(13(21)22-2)7-18-20(12)10-5-3-9(15)4-6-10/h3-8H,1-2H3,(H2,16,19,23)
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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 (2010)


BindingDB Entry DOI: 10.7270/Q2QV3K0X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM75863
PNG
(1-(2,4-difluorophenyl)-5-[(E)-(thiocarbamoylhydraz...)
Show SMILES COC(=O)c1cnn(c1C=NNC(N)=S)-c1ccc(F)cc1F |w:10.11|
Show InChI InChI=1S/C13H11F2N5O2S/c1-22-12(21)8-5-18-20(11(8)6-17-19-13(16)23)10-3-2-7(14)4-9(10)15/h2-6H,1H3,(H3,16,19,23)
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n/an/a>3.20E+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 (2010)


BindingDB Entry DOI: 10.7270/Q2QV3K0X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM75861
PNG
(5-[(E)-[(4-chlorophenyl)thiocarbamoylhydrazono]met...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)Nc1ccc(Cl)cc1)-c1ccccc1 |w:10.11|
Show InChI InChI=1S/C19H16ClN5O2S/c1-27-18(26)16-11-22-25(15-5-3-2-4-6-15)17(16)12-21-24-19(28)23-14-9-7-13(20)8-10-14/h2-12H,1H3,(H2,23,24,28)
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n/an/a>3.20E+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 (2010)


BindingDB Entry DOI: 10.7270/Q2QV3K0X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM75866
PNG
(1-(2,4-difluorophenyl)-5-[(E)-(phenylthiocarbamoyl...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)Nc1ccccc1)-c1ccc(F)cc1F |w:10.11|
Show InChI InChI=1S/C19H15F2N5O2S/c1-28-18(27)14-10-23-26(16-8-7-12(20)9-15(16)21)17(14)11-22-25-19(29)24-13-5-3-2-4-6-13/h2-11H,1H3,(H2,24,25,29)
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n/an/a>3.20E+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 (2010)


BindingDB Entry DOI: 10.7270/Q2QV3K0X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM75869
PNG
(1-(4-chlorophenyl)-5-[(E)-(phenylthiocarbamoylhydr...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)Nc1ccccc1)-c1ccc(Cl)cc1 |w:10.11|
Show InChI InChI=1S/C19H16ClN5O2S/c1-27-18(26)16-11-22-25(15-9-7-13(20)8-10-15)17(16)12-21-24-19(28)23-14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,28)
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n/an/a>3.20E+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 (2010)


BindingDB Entry DOI: 10.7270/Q2QV3K0X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM61631
PNG
(1-(2,4-difluorophenyl)-5-[(E)-(methylthiocarbamoyl...)
Show SMILES CNC(=S)NN=Cc1c(cnn1-c1ccc(F)cc1F)C(=O)OC |w:5.4|
Show InChI InChI=1S/C14H13F2N5O2S/c1-17-14(24)20-18-7-12-9(13(22)23-2)6-19-21(12)11-4-3-8(15)5-10(11)16/h3-7H,1-2H3,(H2,17,20,24)
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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 (2010)


BindingDB Entry DOI: 10.7270/Q2QV3K0X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM75868
PNG
(1-(4-chlorophenyl)-5-[(E)-(thiocarbamoylhydrazono)...)
Show SMILES COC(=O)c1cnn(c1C=NNC(N)=S)-c1ccc(Cl)cc1 |w:10.11|
Show InChI InChI=1S/C13H12ClN5O2S/c1-21-12(20)10-6-17-19(9-4-2-8(14)3-5-9)11(10)7-16-18-13(15)22/h2-7H,1H3,(H3,15,18,22)
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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 (2010)


BindingDB Entry DOI: 10.7270/Q2QV3K0X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM75864
PNG
(5-[(E)-[(4-chlorophenyl)thiocarbamoylhydrazono]met...)
Show SMILES COC(=O)c1cnn(c1C=NNC(=S)Nc1ccc(Cl)cc1)-c1ccc(F)cc1F |w:10.11|
Show InChI InChI=1S/C19H14ClF2N5O2S/c1-29-18(28)14-9-24-27(16-7-4-12(21)8-15(16)22)17(14)10-23-26-19(30)25-13-5-2-11(20)3-6-13/h2-10H,1H3,(H2,25,26,30)
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n/an/a>3.20E+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 (2010)


BindingDB Entry DOI: 10.7270/Q2QV3K0X
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))		BDBM75871
PNG
(1-[[(Z)-(3-phenylpyrazol-4-ylidene)methyl]amino]th...)
Show SMILES NC(=S)NN=Cc1c[nH]nc1-c1ccccc1 |w:4.3|
Show InChI InChI=1S/C11H11N5S/c12-11(17)16-14-7-9-6-13-15-10(9)8-4-2-1-3-5-8/h1-7H,(H,13,15)(H3,12,16,17)/b14-7+
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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 (2010)


BindingDB Entry DOI: 10.7270/Q2QV3K0X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%