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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 536.5
BDBM61056
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 5 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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM61056
PNG
(3-Amino-6-trifluoromethoxy-thieno[2,3-b]quinoline-...)
Show SMILES Nc1c(sc2nc3ccc(OC(F)(F)F)cc3cc12)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C23H19F3N4O4S2/c24-23(25,26)34-15-5-8-18-13(11-15)12-17-19(27)20(35-22(17)29-18)21(31)28-14-3-6-16(7-4-14)36(32,33)30-9-1-2-10-30/h3-8,11-12H,1-2,9-10,27H2,(H,28,31)
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UniChem

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n/an/a>1.00E+4n/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: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2PC30VZ
More data for this
Ligand-Target Pair
X-box-binding protein 1


(Homo sapiens (Human))
BDBM61056
PNG
(3-Amino-6-trifluoromethoxy-thieno[2,3-b]quinoline-...)
Show SMILES Nc1c(sc2nc3ccc(OC(F)(F)F)cc3cc12)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C23H19F3N4O4S2/c24-23(25,26)34-15-5-8-18-13(11-15)12-17-19(27)20(35-22(17)29-18)21(31)28-14-3-6-16(7-4-14)36(32,33)30-9-1-2-10-30/h3-8,11-12H,1-2,9-10,27H2,(H,28,31)
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n/an/a 1.00E+4n/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: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NK3CGB
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM61056
PNG
(3-Amino-6-trifluoromethoxy-thieno[2,3-b]quinoline-...)
Show SMILES Nc1c(sc2nc3ccc(OC(F)(F)F)cc3cc12)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C23H19F3N4O4S2/c24-23(25,26)34-15-5-8-18-13(11-15)12-17-19(27)20(35-22(17)29-18)21(31)28-14-3-6-16(7-4-14)36(32,33)30-9-1-2-10-30/h3-8,11-12H,1-2,9-10,27H2,(H,28,31)
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n/an/a>1.00E+4n/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: Dr. Randal Kaufman, Univer...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q28C9TQN
More data for this
Ligand-Target Pair
Bcl-2-like protein 11


(Homo sapiens (Human))
BDBM61056
PNG
(3-Amino-6-trifluoromethoxy-thieno[2,3-b]quinoline-...)
Show SMILES Nc1c(sc2nc3ccc(OC(F)(F)F)cc3cc12)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C23H19F3N4O4S2/c24-23(25,26)34-15-5-8-18-13(11-15)12-17-19(27)20(35-22(17)29-18)21(31)28-14-3-6-16(7-4-14)36(32,33)30-9-1-2-10-30/h3-8,11-12H,1-2,9-10,27H2,(H,28,31)
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n/an/an/an/a 8.62E+3n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: apoptosis, BH3 domain, Bcl2-A1, BIM, caspase, cancer Primary Collaborator: Todd Golub, Broad Institute, golub@broadinstitute.org Assay Over...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q24J0CKJ
More data for this
Ligand-Target Pair
G-protein coupled receptor 55


(Homo sapiens (Human))
BDBM61056
PNG
(3-Amino-6-trifluoromethoxy-thieno[2,3-b]quinoline-...)
Show SMILES Nc1c(sc2nc3ccc(OC(F)(F)F)cc3cc12)C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C23H19F3N4O4S2/c24-23(25,26)34-15-5-8-18-13(11-15)12-17-19(27)20(35-22(17)29-18)21(31)28-14-3-6-16(7-4-14)36(32,33)30-9-1-2-10-30/h3-8,11-12H,1-2,9-10,27H2,(H,28,31)
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n/an/an/an/a 3.77E+3n/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/Q2GF0RZ3
More data for this
Ligand-Target Pair