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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 365.5
BDBM75309
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Wt: 284.3
BDBM50241461
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Wt: 290.3
BDBM50427512
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Wt: 228.2
BDBM50434370
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Wt: 256.3
BDBM50434371
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Wt: 353.4
BDBM214723
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Wt: 333.4
BDBM214725
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Wt: 270.3
BDBM214727
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Wt: 242.3
BDBM214728
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Wt: 329.4
BDBM214729
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Wt: 288.3
BDBM214730
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Wt: 254.3
BDBM214731
Wt: 362.7
BDBM214758
Wt: 346.6
BDBM214760
Wt: 361.7
BDBM214765
Displayed 1 to 15 (of 62 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
Acetylcholinesterase


(Homo sapiens (human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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110 -39.7n/an/an/an/an/a7.025



Mayo Clinic College of Medicine



Assay Description
Assays were conducted at 25 C in 20 mM sodium phosphate buffer (pH 7.0) and 0.01% bovine serum albumin unless otherwise noted. AChE concentrations we...


Biochemistry 52: 7486-99 (2013)


Article DOI: 10.1021/bi401043w
BindingDB Entry DOI: 10.7270/Q24X56GT
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50427512
PNG
(AURIN | CI-43800 | Corallin | Rosolic acid | Rosol...)
Show SMILES Oc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1ccc(O)cc1
Show InChI InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H
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1.43E+3n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50427512
PNG
(AURIN | CI-43800 | Corallin | Rosolic acid | Rosol...)
Show SMILES Oc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1ccc(O)cc1
Show InChI InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H
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3.15E+3n/an/an/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50434371
PNG
(AZURE A | Azure A (12))
Show SMILES C[N+](C)=c1ccc2nc3ccc(N)cc3sc2c1
Show InChI InChI=1S/C14H13N3S/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12/h3-8,15H,1-2H3/p+1
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n/an/a 69n/an/an/an/an/an/a



Humboldt-Universit£t zu Berlin

Curated by ChEMBL


Assay Description
Inhibition of tau protein aggregation (unknown origin) at 5:1 compound to protein concentration by Western blot analysis


J Med Chem 56: 4135-55 (2013)


Article DOI: 10.1021/jm3017317
BindingDB Entry DOI: 10.7270/Q2HT2QQD
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50434370
PNG
(CHEMBL593252 | GNF-Pf-3564 | Thionin (14))
Show SMILES Nc1ccc2nc3ccc(=[NH2+])cc3sc2c1
Show InChI InChI=1S/C12H9N3S/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6,13H,14H2/p+1
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n/an/a 69n/an/an/an/an/an/a



Humboldt-Universit£t zu Berlin

Curated by ChEMBL


Assay Description
Inhibition of tau protein aggregation (unknown origin) at 5:1 compound to protein concentration by Western blot analysis


J Med Chem 56: 4135-55 (2013)


Article DOI: 10.1021/jm3017317
BindingDB Entry DOI: 10.7270/Q2HT2QQD
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 70n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOA using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spect...


Bioorg Med Chem Lett 25: 1896-900 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.040
BindingDB Entry DOI: 10.7270/Q2PC3429
More data for this
Ligand-Target Pair
neutrophil cytosolic factor 1


(Homo sapiens)
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 390n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Susan Smith, Emory Univers...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2M90723
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM214729
PNG
(Malachite green (16))
Show SMILES CN(C)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](C)C)c1ccccc1
Show InChI InChI=1S/C23H25N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17H,1-4H3/q+1
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n/an/a 520n/an/an/an/a7.4n/a



The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 610n/an/an/an/a7.4n/a



The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM214723
PNG
(Cyanines, 3)
Show SMILES CCN1\C(=C\C=C\c2ccc3ccccc3[n+]2CC)C=Cc2ccccc12
Show InChI InChI=1S/C25H25N2/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2/h5-19H,3-4H2,1-2H3/q+1
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n/an/a 890n/an/an/an/a7.4n/a



The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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n/an/a 960n/an/an/an/a7.4n/a



The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM214731
PNG
(Bindschedler's green (19))
Show SMILES CN(C)c1ccc(cc1)N=C1C=CC(C=C1)=[N+](C)C
Show InChI InChI=1S/C16H20N3/c1-18(2)15-9-5-13(6-10-15)17-14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3/q+1
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n/an/a 1.09E+3n/an/an/an/a7.4n/a



The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM214727
PNG
(Azure B (11))
Show SMILES CNc1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C15H15N3S/c1-16-10-4-6-12-14(8-10)19-15-9-11(18(2)3)5-7-13(15)17-12/h4-9H,1-3H3/p+1
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n/an/a 1.28E+3n/an/an/an/a7.4n/a



The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Doshisha University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TAU three-repeat microtubule-binding domain aggregation expressed in Escherichia coli after 16 hrs by thioflavin T fl...


Bioorg Med Chem Lett 26: 5024-5028 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.092
BindingDB Entry DOI: 10.7270/Q2833V0M
More data for this
Ligand-Target Pair
Alpi


(Rattus norvegicus (Rat))
BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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n/an/a 1.55E+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/Q2DB809V
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 1.96E+3n/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: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2Q52N9H
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Tokyo Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method


Eur J Med Chem 85: 228-34 (2014)


Article DOI: 10.1016/j.ejmech.2014.07.095
BindingDB Entry DOI: 10.7270/Q2RJ4M4Q
More data for this
Ligand-Target Pair
Tau


(Homo sapiens (Human))
BDBM50434371
PNG
(AZURE A | Azure A (12))
Show SMILES C[N+](C)=c1ccc2nc3ccc(N)cc3sc2c1
Show InChI InChI=1S/C14H13N3S/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12/h3-8,15H,1-2H3/p+1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Humboldt-Universit£t zu Berlin

Curated by ChEMBL


Assay Description
Inhibition of human recombinant brain tau protein (412 amino acid residues) filament assembly expressed in Escherichia coli BL21(DE3) by electron mic...


J Med Chem 56: 4135-55 (2013)


Article DOI: 10.1021/jm3017317
BindingDB Entry DOI: 10.7270/Q2HT2QQD
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))
BDBM50427512
PNG
(AURIN | CI-43800 | Corallin | Rosolic acid | Rosol...)
Show SMILES Oc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1ccc(O)cc1
Show InChI InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H
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n/an/a 2.63E+3n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM214758
PNG
(Rhodanines, 46A)
Show SMILES [O-]C(=O)CN1C(=S)O\C(=C/c2ccc(o2)-c2cccc(Cl)c2)C1=O
Show InChI InChI=1S/C16H10ClNO5S/c17-10-3-1-2-9(6-10)12-5-4-11(22-12)7-13-15(21)18(8-14(19)20)16(24)23-13/h1-7H,8H2,(H,19,20)/p-1/b13-7-
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n/an/a 3.10E+3n/an/an/an/a7.4n/a



The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Universit£ degli Studi di Torino

Curated by ChEMBL


Assay Description
Inhibition of Amyloid beta (1 to 42) (unknown origin) aggregation assessed as amount of fibrils formation after 2 hrs by thioflavin T based spectrofl...


Bioorg Med Chem 23: 4688-98 (2015)


Article DOI: 10.1016/j.bmc.2015.05.050
BindingDB Entry DOI: 10.7270/Q29888RC
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM214760
PNG
(Rhodanines, 48A)
Show SMILES [O-]C(=O)CN1C(=O)O\C(=C/c2ccc(o2)-c2cccc(Cl)c2)C1=O
Show InChI InChI=1S/C16H10ClNO6/c17-10-3-1-2-9(6-10)12-5-4-11(23-12)7-13-15(21)18(8-14(19)20)16(22)24-13/h1-7H,8H2,(H,19,20)/p-1/b13-7-
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n/an/a 3.50E+3n/an/an/an/a7.4n/a



The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))
BDBM50427512
PNG
(AURIN | CI-43800 | Corallin | Rosolic acid | Rosol...)
Show SMILES Oc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1ccc(O)cc1
Show InChI InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H
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n/an/a 4.07E+3n/an/an/an/an/an/a



KU Leuven

Curated by ChEMBL


Assay Description
pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells


Mol Pharmacol 83: 1257-67 (2013)


Article DOI: 10.1124/mol.112.084152
BindingDB Entry DOI: 10.7270/Q2TB18BP
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] B


(Homo sapiens (Human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 4.37E+3n/an/an/an/an/an/a



North-West University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spect...


Bioorg Med Chem Lett 25: 1896-900 (2015)


Article DOI: 10.1016/j.bmcl.2015.03.040
BindingDB Entry DOI: 10.7270/Q2PC3429
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM214765
PNG
(Rhodanines, 53A)
Show SMILES [O-]C(=O)CN1C(=S)N\C(=C/c2ccc(o2)-c2cccc(Cl)c2)C1=O
Show InChI InChI=1S/C16H11ClN2O4S/c17-10-3-1-2-9(6-10)13-5-4-11(23-13)7-12-15(22)19(8-14(20)21)16(24)18-12/h1-7H,8H2,(H,18,24)(H,20,21)/p-1/b12-7-
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n/an/a 6.10E+3n/an/an/an/a7.4n/a



The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Glutathione reductase


(Plasmodium falciparum (isolate 3D7))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 6.40E+3n/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibitory concentration against Plasmodium falciparum glutathione reductase


J Med Chem 47: 5972-83 (2004)


Article DOI: 10.1021/jm0497545
BindingDB Entry DOI: 10.7270/Q20R9NW4
More data for this
Ligand-Target Pair
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 9.25E+3n/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) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2VX0F59
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM214728
PNG
(Azure C (13))
Show SMILES C\[NH+]=c1/ccc2nc3ccc(N)cc3sc2c1
Show InChI InChI=1S/C13H11N3S/c1-15-9-3-5-11-13(7-9)17-12-6-8(14)2-4-10(12)16-11/h2-7H,14H2,1H3/p+1/b15-9+
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n/an/a>1.00E+4n/an/an/an/a7.4n/a



The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM50434370
PNG
(CHEMBL593252 | GNF-Pf-3564 | Thionin (14))
Show SMILES Nc1ccc2nc3ccc(=[NH2+])cc3sc2c1
Show InChI InChI=1S/C12H9N3S/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-10(12)15-9/h1-6,13H,14H2/p+1
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n/an/a>1.00E+4n/an/an/an/a7.4n/a



The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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n/an/a 1.00E+4n/an/an/an/a7.4n/a



The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM50427512
PNG
(AURIN | CI-43800 | Corallin | Rosolic acid | Rosol...)
Show SMILES Oc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1ccc(O)cc1
Show InChI InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H
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The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM214725
PNG
(Cyanines, 8)
Show SMILES CCN1\C(Oc2ccccc12)=C\C=C\c1oc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2O2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM50434371
PNG
(AZURE A | Azure A (12))
Show SMILES C[N+](C)=c1ccc2nc3ccc(N)cc3sc2c1
Show InChI InChI=1S/C14H13N3S/c1-17(2)10-4-6-12-14(8-10)18-13-7-9(15)3-5-11(13)16-12/h3-8,15H,1-2H3/p+1
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The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Microtubule-associated protein Tau isoform 2N4R (Tau 2N4R)


(Homo sapiens (Human))
BDBM214730
PNG
(Fuschin (17))
Show SMILES Nc1ccc(cc1)C(=C1C=CC(=[NH2+])C=C1)c1ccc(N)cc1
Show InChI InChI=1S/C19H17N3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20H,21-22H2/p+1
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The Ohio State University



Assay Description
The Tau content of fractions was determined by dot blot analysis using nitrocellulose membranes (0.2 μm porosity) as described previously [Cisek...


J Biol Chem 288: 32599-611 (2013)


Article DOI: 10.1074/jbc.M113.503474
BindingDB Entry DOI: 10.7270/Q2R49PMK
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens)
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 1.55E+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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2JS9NZB
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Université Libre de Bruxelles

Curated by ChEMBL


Assay Description
Inhibitory concentration against human glutathione reductase


J Med Chem 47: 5972-83 (2004)


Article DOI: 10.1021/jm0497545
BindingDB Entry DOI: 10.7270/Q20R9NW4
More data for this
Ligand-Target Pair
Glutathione reductase (GR)


(Homo sapiens (Human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 1.64E+4n/an/an/an/a6.9n/a



Biochemie-Zentrum der Universit£t Heidelberg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant glutathione reductase at pH 6.9


Antimicrob Agents Chemother 52: 183-91 (2007)


Article DOI: 10.1128/AAC.00773-07
BindingDB Entry DOI: 10.7270/Q21V5F0T
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 1.70E+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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q25M647F
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens)
BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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n/an/a 2.08E+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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2JS9NZB
More data for this
Ligand-Target Pair
Thioredoxin reductase 1 (TrxR)


(Homo sapiens (Human))
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 3.00E+4n/an/an/an/a7.4n/a



Biochemie-Zentrum der Universit£t Heidelberg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TrxR1 at pH 7.4


Antimicrob Agents Chemother 52: 183-91 (2007)


Article DOI: 10.1128/AAC.00773-07
BindingDB Entry DOI: 10.7270/Q21V5F0T
More data for this
Ligand-Target Pair
lens epithelium-derived growth factor p75


(Homo sapiens)
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 3.65E+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: Ohio State University Assay Provider: Mam...


PubChem Bioassay (2014)


BindingDB Entry DOI: 10.7270/Q2KD1WKS
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (human))
BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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n/an/a 5.28E+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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q25M647F
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 5.50E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100


J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Alkaline phosphatase, tissue-nonspecific isozyme


(Homo sapiens)
BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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n/an/a 7.48E+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/Q2H130G1
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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n/an/a 8.09E+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
Chain E, Fragment Double-D From Human Fibrin


(Homo sapiens)
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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n/an/a 8.33E+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) Center Affiliation: Harvard Medical School/Massachuset...


PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q2R49PFB
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50241461
PNG
(3,7-bis(dimethylamino)phenothiazin-5-ium chloride ...)
Show SMILES CN(C)c1ccc2nc3ccc(cc3sc2c1)=[N+](C)C
Show InChI InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
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Article
PubMed
n/an/a 8.50E+4n/an/an/an/an/an/a



University of California-San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in presence of 0.01% Triton X-100


J Med Chem 53: 4259-65 (2010)


Article DOI: 10.1021/jm100254w
BindingDB Entry DOI: 10.7270/Q2222VRW
More data for this
Ligand-Target Pair
Intestinal alkaline phosphatase


(Homo sapiens)
BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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n/an/a>1.00E+5n/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 (2010)


BindingDB Entry DOI: 10.7270/Q2X63KDM
More data for this
Ligand-Target Pair
Apoptotic peptidase activating factor 1


(Homo sapiens)
BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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n/an/a>1.00E+5n/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 (SBIMR, San Diego, C...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2F18X8S
More data for this
Ligand-Target Pair
Alkaline phosphatase placental-like


(Homo sapiens)
BDBM75309
PNG
((2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-...)
Show SMILES CCN1\C(Sc2ccccc12)=C\C=C\c1sc2ccccc2[n+]1CC
Show InChI InChI=1S/C21H21N2S2/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21/h5-15H,3-4H2,1-2H3/q+1
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n/an/a>1.00E+5n/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/Q2NS0SCW
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 57 total )  |  Next  |  Last  >>

Activity Spreadsheet -- ITC Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this search
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kJ/mole
-TΔS°
kJ/mole
ΔH°
kJ/mole
log KpHTemp
°C
BDBM197310
JPEG
BDBM50241461
JPEG
PC cid
PC sid
PC cid
PC sid
-43.3n/an/a7.597.4024.9



University of California San Diego





J Comput Aided Mol Des (2016)