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PubChem AID 2664

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
NADPH oxidase 1


(Homo sapiens)
BDBM50672
PNG
(3-[2-[1-(10H-phenothiazin-2-yl)ethylidene]hydrazin...)
Show SMILES CC(N=Nc1cccc(c1)C(O)=O)c1ccc2Sc3ccccc3Nc2c1
Show InChI InChI=1S/C21H17N3O2S/c1-13(23-24-16-6-4-5-15(11-16)21(25)26)14-9-10-20-18(12-14)22-17-7-2-3-8-19(17)27-20/h2-13,22H,1H3,(H,25,26)
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n/an/a 305n/an/an/an/an/an/a



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/Q2FX77W5
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65954
PNG
(4-hydroxy-N-[(E)-1-(10H-phenothiazin-2-yl)ethylide...)
Show SMILES CC(=NNC(=O)c1ccc(O)cc1)c1ccc2Sc3ccccc3Nc2c1
Show InChI InChI=1S/C21H17N3O2S/c1-13(23-24-21(26)14-6-9-16(25)10-7-14)15-8-11-20-18(12-15)22-17-4-2-3-5-19(17)27-20/h2-12,22,25H,1H3,(H,24,26)
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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/Q2FX77W5
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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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/Q2FX77W5
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65957
PNG
(10-methyl-7H-benzo[c]phenothiazine | SR-0100076790...)
Show SMILES Cc1ccc2Nc3ccc4ccccc4c3Sc2c1
Show InChI InChI=1S/C17H13NS/c1-11-6-8-14-16(10-11)19-17-13-5-3-2-4-12(13)7-9-15(17)18-14/h2-10,18H,1H3
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n/an/a 1.47E+3n/an/an/an/an/an/a



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/Q2FX77W5
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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n/an/a 2.36E+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/Q2FX77W5
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65952
PNG
(2-furanyl(10-phenothiazinyl)methanone | 2-furyl(ph...)
Show SMILES O=C(N1c2ccccc2Sc2ccccc12)c1ccco1
Show InChI InChI=1S/C17H11NO2S/c19-17(14-8-5-11-20-14)18-12-6-1-3-9-15(12)21-16-10-4-2-7-13(16)18/h1-11H
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n/an/a 6.37E+3n/an/an/an/an/an/a



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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/Q2FX77W5
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65958
PNG
(12H-benzo[b]phenothiazine | SR-01000780654 | SR-01...)
Show SMILES N1c2ccccc2Sc2cc3ccccc3cc12
Show InChI InChI=1S/C16H11NS/c1-2-6-12-10-16-14(9-11(12)5-1)17-13-7-3-4-8-15(13)18-16/h1-10,17H
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n/an/a 7.58E+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/Q2FX77W5
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/Q2FX77W5
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65960
PNG
(10-ethylphenothiazine 5,5-dioxide | SR-01000814044...)
Show SMILES CCN1c2ccccc2S(=O)(=O)c2ccccc12
Show InChI InChI=1S/C14H13NO2S/c1-2-15-11-7-3-5-9-13(11)18(16,17)14-10-6-4-8-12(14)15/h3-10H,2H2,1H3
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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/Q2FX77W5
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65953
PNG
(N-(10-acryloylphenothiazin-2-yl)carbamic acid ethy...)
Show SMILES CCOC(=O)Nc1ccc2Sc3ccccc3N(C(=O)C=C)c2c1
Show InChI InChI=1S/C18H16N2O3S/c1-3-17(21)20-13-7-5-6-8-15(13)24-16-10-9-12(11-14(16)20)19-18(22)23-4-2/h3,5-11H,1,4H2,2H3,(H,19,22)
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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/Q2FX77W5
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65955
PNG
((E)-3-phenyl-1-[2-(trifluoromethyl)-10-phenothiazi...)
Show SMILES FC(F)(F)c1ccc2Sc3ccccc3N(C(=O)\C=C\c3ccccc3)c2c1
Show InChI InChI=1S/C22H14F3NOS/c23-22(24,25)16-11-12-20-18(14-16)26(17-8-4-5-9-19(17)28-20)21(27)13-10-15-6-2-1-3-7-15/h1-14H/b13-10+
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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/Q2FX77W5
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM61055
PNG
(2-(1,3-benzoxazol-2-ylsulfanyl)-1-[2-(trifluoromet...)
Show SMILES FC(F)(F)c1ccc2Sc3ccccc3N(C(=O)CSc3nc4ccccc4o3)c2c1
Show InChI InChI=1S/C22H13F3N2O2S2/c23-22(24,25)13-9-10-19-16(11-13)27(15-6-2-4-8-18(15)31-19)20(28)12-30-21-26-14-5-1-3-7-17(14)29-21/h1-11H,12H2
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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/Q2FX77W5
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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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/Q2FX77W5
More data for this
Ligand-Target Pair
NADPH oxidase 1


(Homo sapiens)
BDBM65959
PNG
(N-[10-(3-chloro-1-oxopropyl)-2-phenothiazinyl]carb...)
Show SMILES COC(=O)Nc1ccc2Sc3ccccc3N(C(=O)CCCl)c2c1
Show InChI InChI=1S/C17H15ClN2O3S/c1-23-17(22)19-11-6-7-15-13(10-11)20(16(21)8-9-18)12-4-2-3-5-14(12)24-15/h2-7,10H,8-9H2,1H3,(H,19,22)
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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/Q2FX77W5
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%