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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 441.4
BDBM67902
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 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
X-box-binding protein 1


(Homo sapiens (Human))
BDBM67902
PNG
(MLS000327819 | SMR000180758 | [4-(2-methylphenyl)-...)
Show SMILES Cc1ccccc1N1CCN(CC1)C(=O)c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3N3O2/c1-17-4-2-3-5-21(17)29-12-14-30(15-13-29)23(31)18-6-9-20(10-7-18)32-22-11-8-19(16-28-22)24(25,26)27/h2-11,16H,12-15H2,1H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 1.87E+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/Q2NK3CGB
More data for this
Ligand-Target Pair
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67902
PNG
(MLS000327819 | SMR000180758 | [4-(2-methylphenyl)-...)
Show SMILES Cc1ccccc1N1CCN(CC1)C(=O)c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3N3O2/c1-17-4-2-3-5-21(17)29-12-14-30(15-13-29)23(31)18-6-9-20(10-7-18)32-22-11-8-19(16-28-22)24(25,26)27/h2-11,16H,12-15H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
PC sid
UniChem

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PCBioAssay
n/an/a 6.31E+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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM67902
PNG
(MLS000327819 | SMR000180758 | [4-(2-methylphenyl)-...)
Show SMILES Cc1ccccc1N1CCN(CC1)C(=O)c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3N3O2/c1-17-4-2-3-5-21(17)29-12-14-30(15-13-29)23(31)18-6-9-20(10-7-18)32-22-11-8-19(16-28-22)24(25,26)27/h2-11,16H,12-15H2,1H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 6.31E+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
Voltage-dependent T-type calcium channel subunit alpha-1H


(Homo sapiens (Human))
BDBM67902
PNG
(MLS000327819 | SMR000180758 | [4-(2-methylphenyl)-...)
Show SMILES Cc1ccccc1N1CCN(CC1)C(=O)c1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
Show InChI InChI=1S/C24H22F3N3O2/c1-17-4-2-3-5-21(17)29-12-14-30(15-13-29)23(31)18-6-9-20(10-7-18)32-22-11-8-19(16-28-22)24(25,26)27/h2-11,16H,12-15H2,1H3
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 5.89E+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