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PubChem AID 2752

Compile data set for download or QSAR
Found 12 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
NADPH oxidase 1


(Homo sapiens (Human))		BDBM66093
PNG
(N-(2,6-difluorophenyl)-10-phenothiazinecarboxamide...)
Show SMILES Fc1cccc(F)c1NC(=O)N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C19H12F2N2OS/c20-12-6-5-7-13(21)18(12)22-19(24)23-14-8-1-3-10-16(14)25-17-11-4-2-9-15(17)23/h1-11H,(H,22,24)
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n/an/a 636n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X065H2
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens (Human))		BDBM66101
PNG
(2-chloranyl-N-(10-methylphenothiazin-3-yl)ethanami...)
Show SMILES CN1c2ccccc2Sc2cc(NC(=O)CCl)ccc12
Show InChI InChI=1S/C15H13ClN2OS/c1-18-11-4-2-3-5-13(11)20-14-8-10(6-7-12(14)18)17-15(19)9-16/h2-8H,9H2,1H3,(H,17,19)
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n/an/a 653n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X065H2
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens (Human))		BDBM66098
PNG
(3-azido-10-methyl-phenothiazine | 3-azido-10-methy...)
Show SMILES C[n+]1c2ccccc2sc2c\c(ccc12)=N\N=[N-]
Show InChI InChI=1S/C13H10N4S/c1-17-10-4-2-3-5-12(10)18-13-8-9(15-16-14)6-7-11(13)17/h2-8H,1H3
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n/an/a 730n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X065H2
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens (Human))		BDBM66091
PNG
(2-acetyl-N-phenyl-10-phenothiazinecarboxamide | 2-...)
Show SMILES CC(=O)c1ccc2Sc3ccccc3N(C(=O)Nc3ccccc3)c2c1
Show InChI InChI=1S/C21H16N2O2S/c1-14(24)15-11-12-20-18(13-15)23(17-9-5-6-10-19(17)26-20)21(25)22-16-7-3-2-4-8-16/h2-13H,1H3,(H,22,25)
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n/an/a 1.56E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X065H2
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens (Human))		BDBM66102
PNG
(N-(10-methyl-3-phenothiazinyl)-2-propenamide | N-(...)
Show SMILES CN1c2ccccc2Sc2cc(NC(=O)C=C)ccc12
Show InChI InChI=1S/C16H14N2OS/c1-3-16(19)17-11-8-9-13-15(10-11)20-14-7-5-4-6-12(14)18(13)2/h3-10H,1H2,2H3,(H,17,19)
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n/an/a 2.38E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X065H2
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens (Human))		BDBM66097
PNG
(3,7-diazido-10-methyl-phenothiazine | 3,7-diazido-...)
Show SMILES C[n+]1c2ccc(cc2sc2c\c(ccc12)=N\N=[N-])N=[N+]=[N-]
Show InChI InChI=1S/C13H9N7S/c1-20-10-4-2-8(16-18-14)6-12(10)21-13-7-9(17-19-15)3-5-11(13)20/h2-7H,1H3
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n/an/a 7.05E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X065H2
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens (Human))		BDBM66099
PNG
(4-azido-N-(10-methyl-3-phenothiazinyl)benzamide | ...)
Show SMILES CN1c2ccccc2Sc2cc(NC(=O)c3ccc(cc3)N=[N+]=[N-])ccc12
Show InChI InChI=1S/C20H15N5OS/c1-25-16-4-2-3-5-18(16)27-19-12-15(10-11-17(19)25)22-20(26)13-6-8-14(9-7-13)23-24-21/h2-12H,1H3,(H,22,26)
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n/an/a 1.77E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X065H2
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens (Human))		BDBM66095
PNG
(3,7-bis(bromanyl)-10-methyl-phenothiazine | 3,7-di...)
Show SMILES CN1c2ccc(Br)cc2Sc2cc(Br)ccc12
Show InChI InChI=1S/C13H9Br2NS/c1-16-10-4-2-8(14)6-12(10)17-13-7-9(15)3-5-11(13)16/h2-7H,1H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X065H2
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens (Human))		BDBM66100
PNG
(4-benzoyl-N-(10-methyl-3-phenothiazinyl)benzamide ...)
Show SMILES CN1c2ccccc2Sc2cc(NC(=O)c3ccc(cc3)C(=O)c3ccccc3)ccc12
Show InChI InChI=1S/C27H20N2O2S/c1-29-22-9-5-6-10-24(22)32-25-17-21(15-16-23(25)29)28-27(31)20-13-11-19(12-14-20)26(30)18-7-3-2-4-8-18/h2-17H,1H3,(H,28,31)
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X065H2
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens (Human))		BDBM66094
PNG
((2-phenothiazin-10-ylphenyl)-phenyl-methanone | (2...)
Show SMILES O=C(c1ccccc1)c1ccccc1N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C25H17NOS/c27-25(18-10-2-1-3-11-18)19-12-4-5-13-20(19)26-21-14-6-8-16-23(21)28-24-17-9-7-15-22(24)26/h1-17H
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X065H2
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens (Human))		BDBM66092
PNG
(2-chloranyl-10-(2-chloroethyl)phenothiazine | 2-ch...)
Show SMILES ClCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C14H11Cl2NS/c15-7-8-17-11-3-1-2-4-13(11)18-14-6-5-10(16)9-12(14)17/h1-6,9H,7-8H2
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X065H2
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens (Human))		BDBM66096
PNG
(3-bromanyl-10-methyl-phenothiazine | 3-bromo-10-me...)
Show SMILES CN1c2ccccc2Sc2cc(Br)ccc12
Show InChI InChI=1S/C13H10BrNS/c1-15-10-4-2-3-5-12(10)16-13-8-9(14)6-7-11(13)15/h2-8H,1H3
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n/an/a>5.00E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Data Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institut...

PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2X065H2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%