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PubChem AID 2538

Compile data set for download or QSAR
Found 22 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)
BDBM65850
PNG
((10-methylphenothiazin-3-yl)amine | 10-methyl-3-ph...)
Show SMILES CN1c2ccccc2Sc2cc(N)ccc12
Show InChI InChI=1S/C13H12N2S/c1-15-10-4-2-3-5-12(10)16-13-8-9(14)6-7-11(13)15/h2-8H,14H2,1H3
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The Scripps Research Institute Molecular Screening Center

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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/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM39486
PNG
(1-(3-chlorophenyl)-3-[4-(dimethylamino)phenyl]urea...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
Show InChI InChI=1S/C15H16ClN3O/c1-19(2)14-8-6-12(7-9-14)17-15(20)18-13-5-3-4-11(16)10-13/h3-10H,1-2H3,(H2,17,18,20)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM50686
PNG
(4-[2-[1-(10H-phenothiazin-2-yl)ethylidene]hydrazin...)
Show SMILES CC(N=Nc1ccc(cc1)C(O)=O)c1ccc2Sc3ccccc3Nc2c1
Show InChI InChI=1S/C21H17N3O2S/c1-13(23-24-16-9-6-14(7-10-16)21(25)26)15-8-11-20-18(12-15)22-17-4-2-3-5-19(17)27-20/h2-13,22H,1H3,(H,25,26)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM39524
PNG
((10H-Phenothiazin-2-yl)-carbamic acid ethyl ester ...)
Show SMILES CCOC(=O)Nc1ccc2Sc3ccccc3Nc2c1
Show InChI InChI=1S/C15H14N2O2S/c1-2-19-15(18)16-10-7-8-14-12(9-10)17-11-5-3-4-6-13(11)20-14/h3-9,17H,2H2,1H3,(H,16,18)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM50046
PNG
(1-(3-acetylphenyl)-3-[4-(diethylamino)phenyl]urea ...)
Show SMILES CCN(CC)c1ccc(NC(=O)Nc2cccc(c2)C(C)=O)cc1
Show InChI InChI=1S/C19H23N3O2/c1-4-22(5-2)18-11-9-16(10-12-18)20-19(24)21-17-8-6-7-15(13-17)14(3)23/h6-13H,4-5H2,1-3H3,(H2,20,21,24)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM42323
PNG
(1-(10H-phenothiazin-2-yl)ethanone | MLS000047624 |...)
Show SMILES CC(=O)c1ccc2Sc3ccccc3Nc2c1
Show InChI InChI=1S/C14H11NOS/c1-9(16)10-6-7-14-12(8-10)15-11-4-2-3-5-13(11)17-14/h2-8,15H,1H3
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM49143
PNG
(1-[4-(dimethylamino)phenyl]-3-(4-methoxyphenyl)ure...)
Show SMILES COc1ccc(NC(=O)Nc2ccc(cc2)N(C)C)cc1
Show InChI InChI=1S/C16H19N3O2/c1-19(2)14-8-4-12(5-9-14)17-16(20)18-13-6-10-15(21-3)11-7-13/h4-11H,1-3H3,(H2,17,18,20)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65848
PNG
(1-[4-(diethylamino)phenyl]-3-phenyl-urea | 1-[4-(d...)
Show SMILES CCN(CC)c1ccc(NC(=O)Nc2ccccc2)cc1
Show InChI InChI=1S/C17H21N3O/c1-3-20(4-2)16-12-10-15(11-13-16)19-17(21)18-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H2,18,19,21)
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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/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM46746
PNG
(1-(1,2,3-benzothiadiazol-5-yl)-3-[4-(dimethylamino...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2ccc3snnc3c2)cc1
Show InChI InChI=1S/C15H15N5OS/c1-20(2)12-6-3-10(4-7-12)16-15(21)17-11-5-8-14-13(9-11)18-19-22-14/h3-9H,1-2H3,(H2,16,17,21)
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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/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM50050
PNG
(1-(4-acetylphenyl)-3-[4-(diethylamino)phenyl]urea ...)
Show SMILES CCN(CC)c1ccc(NC(=O)Nc2ccc(cc2)C(C)=O)cc1
Show InChI InChI=1S/C19H23N3O2/c1-4-22(5-2)18-12-10-17(11-13-18)21-19(24)20-16-8-6-15(7-9-16)14(3)23/h6-13H,4-5H2,1-3H3,(H2,20,21,24)
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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/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM50012855
PNG
(10H-Phenothiazin | 10H-phenothiazine | CHEMBL828 |...)
Show SMILES N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM41688
PNG
(1-[4-(diethylamino)phenyl]-3-[2-(trifluoromethyl)p...)
Show SMILES CCN(CC)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
Show InChI InChI=1S/C18H20F3N3O/c1-3-24(4-2)14-11-9-13(10-12-14)22-17(25)23-16-8-6-5-7-15(16)18(19,20)21/h5-12H,3-4H2,1-2H3,(H2,22,23,25)
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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/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65845
PNG
(1-[4-(dimethylamino)phenyl]-3-(1-naphthalenyl)urea...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1
Show InChI InChI=1S/C19H19N3O/c1-22(2)16-12-10-15(11-13-16)20-19(23)21-18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,1-2H3,(H2,20,21,23)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM56305
PNG
(1-(10-methyl-10H-phenothiazin-2-yl)ethanone | 1-(1...)
Show SMILES CN1c2ccccc2Sc2ccc(cc12)C(C)=O
Show InChI InChI=1S/C15H13NOS/c1-10(17)11-7-8-15-13(9-11)16(2)12-5-3-4-6-14(12)18-15/h3-9H,1-2H3
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65851
PNG
(1-(10-phenothiazinyl)ethanone | 1-phenothiazin-10-...)
Show SMILES CC(=O)N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C14H11NOS/c1-10(16)15-11-6-2-4-8-13(11)17-14-9-5-3-7-12(14)15/h2-9H,1H3
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The Scripps Research Institute Molecular Screening Center

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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/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65847
PNG
(10H-phenothiazine 5,5-dioxide | SR-01000393539 | S...)
Show SMILES O=S1(=O)c2ccccc2Nc2ccccc12
Show InChI InChI=1S/C12H9NO2S/c14-16(15)11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)16/h1-8,13H
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65846
PNG
(3-methoxy-10H-phenothiazine 5,5-dioxide | SR-01000...)
Show SMILES COc1ccc2Nc3ccccc3S(=O)(=O)c2c1
Show InChI InChI=1S/C13H11NO3S/c1-17-9-6-7-11-13(8-9)18(15,16)12-5-3-2-4-10(12)14-11/h2-8,14H,1H3
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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/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65844
PNG
(N-[4-[(4-ethoxyphenyl)carbamoylamino]phenyl]-N-met...)
Show SMILES CCOc1ccc(NC(=O)Nc2ccc(cc2)N(C)C(C)=O)cc1
Show InChI InChI=1S/C18H21N3O3/c1-4-24-17-11-7-15(8-12-17)20-18(23)19-14-5-9-16(10-6-14)21(3)13(2)22/h5-12H,4H2,1-3H3,(H2,19,20,23)
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65852
PNG
(10H-phenothiazine 5-oxide | SR-01000852665 | SR-01...)
Show SMILES O=S1c2ccccc2Nc2ccccc12
Show InChI InChI=1S/C12H9NOS/c14-15-11-7-3-1-5-9(11)13-10-6-2-4-8-12(10)15/h1-8,13H
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65853
PNG
(1-(5,5-diketophenothiazin-10-yl)ethanone | 1-(5,5-...)
Show SMILES CC(=O)N1c2ccccc2S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C14H11NO3S/c1-10(16)15-11-6-2-4-8-13(11)19(17,18)14-9-5-3-7-12(14)15/h2-9H,1H3
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65843
PNG
(3-methoxy-10H-phenothiazine | SR-01000025134 | SR-...)
Show SMILES COc1ccc2Nc3ccccc3Sc2c1
Show InChI InChI=1S/C13H11NOS/c1-15-9-6-7-11-13(8-9)16-12-5-3-2-4-10(12)14-11/h2-8,14H,1H3
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PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2MP51QT
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65849
PNG
(N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-N-met...)
Show SMILES CN(C(C)=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H16ClN3O2/c1-11(21)20(2)15-9-7-14(8-10-15)19-16(22)18-13-5-3-12(17)4-6-13/h3-10H,1-2H3,(H2,18,19,22)
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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/Q2MP51QT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%