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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 374.2
BDBM56506
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 7 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)
BDBM56506
PNG
(4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl...)
Show SMILES Oc1ccc(Oc2ccc3c(cc(nc3n2)C(F)(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C16H8F6N2O2/c17-15(18,19)11-7-12(16(20,21)22)23-14-10(11)5-6-13(24-14)26-9-3-1-8(25)2-4-9/h1-7,25H
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UniProtKB/SwissProt

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PCBioAssay
n/an/a 9.78E+3n/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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM56506
PNG
(4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl...)
Show SMILES Oc1ccc(Oc2ccc3c(cc(nc3n2)C(F)(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C16H8F6N2O2/c17-15(18,19)11-7-12(16(20,21)22)23-14-10(11)5-6-13(24-14)26-9-3-1-8(25)2-4-9/h1-7,25H
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UniProtKB/SwissProt

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PCBioAssay
n/an/a 9.78E+3n/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))
BDBM56506
PNG
(4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl...)
Show SMILES Oc1ccc(Oc2ccc3c(cc(nc3n2)C(F)(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C16H8F6N2O2/c17-15(18,19)11-7-12(16(20,21)22)23-14-10(11)5-6-13(24-14)26-9-3-1-8(25)2-4-9/h1-7,25H
PDB

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UniProtKB/SwissProt

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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
COUP transcription factor 2


(Homo sapiens (Human))
BDBM56506
PNG
(4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl...)
Show SMILES Oc1ccc(Oc2ccc3c(cc(nc3n2)C(F)(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C16H8F6N2O2/c17-15(18,19)11-7-12(16(20,21)22)23-14-10(11)5-6-13(24-14)26-9-3-1-8(25)2-4-9/h1-7,25H
PDB
MMDB

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B.MOAD
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n/an/a 2.82E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21Z431S
More data for this
Ligand-Target Pair
Kallikrein-5


(Homo sapiens (Human))
BDBM56506
PNG
(4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl...)
Show SMILES Oc1ccc(Oc2ccc3c(cc(nc3n2)C(F)(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C16H8F6N2O2/c17-15(18,19)11-7-12(16(20,21)22)23-14-10(11)5-6-13(24-14)26-9-3-1-8(25)2-4-9/h1-7,25H
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
antibodypedia
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PCBioAssay
n/an/a 5.00E+4n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Molecular Library Screening Center Network (MLSCN) Penn Center for Molecular Discovery (PCMD) Assay Provider: Scott L. Diamond, University of Pennsy...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2GH9GC8
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM56506
PNG
(4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl...)
Show SMILES Oc1ccc(Oc2ccc3c(cc(nc3n2)C(F)(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C16H8F6N2O2/c17-15(18,19)11-7-12(16(20,21)22)23-14-10(11)5-6-13(24-14)26-9-3-1-8(25)2-4-9/h1-7,25H
PDB

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UniProtKB/SwissProt

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DrugBank
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n/an/an/an/a>9.25E+4n/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 (2011)


BindingDB Entry DOI: 10.7270/Q22V2DN3
More data for this
Ligand-Target Pair
Voltage-dependent T-type calcium channel subunit alpha-1H


(Homo sapiens (Human))
BDBM56506
PNG
(4-[[5,7-bis(trifluoromethyl)-1,8-naphthyridin-2-yl...)
Show SMILES Oc1ccc(Oc2ccc3c(cc(nc3n2)C(F)(F)F)C(F)(F)F)cc1
Show InChI InChI=1S/C16H8F6N2O2/c17-15(18,19)11-7-12(16(20,21)22)23-14-10(11)5-6-13(24-14)26-9-3-1-8(25)2-4-9/h1-7,25H
PDB

UniProtKB/SwissProt

antibodypedia
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PCBioAssay
n/an/an/an/a 3.15E+3n/an/an/an/a



Vanderbilt Screening Center for GPCRs, Ion Channels and Transporters

Curated by PubChem BioAssay


Assay Description
Assay Provider: Xinmin Xie Assay Provider Affiliation: Bioscience Division, SRI International, Menlo Park, CA Grant Title: HTS Assay for Cav3 T-Type ...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2B856KG
More data for this
Ligand-Target Pair