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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 459.4
BDBM57266
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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))
BDBM57266
PNG
(3,5-bis(difluoromethyl)-1-{[2-(4-isopropylphenyl)-...)
Show SMILES CC(C)c1ccc(cc1)-c1cc(C(=O)N2N=C(CC2(O)C(F)F)C(F)F)c2ccccc2n1 |c:16|
Show InChI InChI=1S/C24H21F4N3O2/c1-13(2)14-7-9-15(10-8-14)19-11-17(16-5-3-4-6-18(16)29-19)22(32)31-24(33,23(27)28)12-20(30-31)21(25)26/h3-11,13,21,23,33H,12H2,1-2H3
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
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PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/a 4.99E+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)
BDBM57266
PNG
(3,5-bis(difluoromethyl)-1-{[2-(4-isopropylphenyl)-...)
Show SMILES CC(C)c1ccc(cc1)-c1cc(C(=O)N2N=C(CC2(O)C(F)F)C(F)F)c2ccccc2n1 |c:16|
Show InChI InChI=1S/C24H21F4N3O2/c1-13(2)14-7-9-15(10-8-14)19-11-17(16-5-3-4-6-18(16)29-19)22(32)31-24(33,23(27)28)12-20(30-31)21(25)26/h3-11,13,21,23,33H,12H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM57266
PNG
(3,5-bis(difluoromethyl)-1-{[2-(4-isopropylphenyl)-...)
Show SMILES CC(C)c1ccc(cc1)-c1cc(C(=O)N2N=C(CC2(O)C(F)F)C(F)F)c2ccccc2n1 |c:16|
Show InChI InChI=1S/C24H21F4N3O2/c1-13(2)14-7-9-15(10-8-14)19-11-17(16-5-3-4-6-18(16)29-19)22(32)31-24(33,23(27)28)12-20(30-31)21(25)26/h3-11,13,21,23,33H,12H2,1-2H3
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
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
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM57266
PNG
(3,5-bis(difluoromethyl)-1-{[2-(4-isopropylphenyl)-...)
Show SMILES CC(C)c1ccc(cc1)-c1cc(C(=O)N2N=C(CC2(O)C(F)F)C(F)F)c2ccccc2n1 |c:16|
Show InChI InChI=1S/C24H21F4N3O2/c1-13(2)14-7-9-15(10-8-14)19-11-17(16-5-3-4-6-18(16)29-19)22(32)31-24(33,23(27)28)12-20(30-31)21(25)26/h3-11,13,21,23,33H,12H2,1-2H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a 1.50E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: Group A streptococcus, GAS, streptokinase, expression, virulence, inhibition, dose response, EC50 Assay Overview: The goal of this assa...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2736PBV
More data for this
Ligand-Target Pair