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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 405.8
BDBM56945
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 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))
BDBM56945
PNG
((3E)-4-(3-chlorophenyl)-5-(2-furanylmethyl)-3-(6-o...)
Show SMILES Oc1ccccc1-c1n[nH]c2C(=O)N(Cc3ccco3)C(c12)c1cccc(Cl)c1
Show InChI InChI=1S/C22H16ClN3O3/c23-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)24-25-20(18)22(28)26(21)12-15-7-4-10-29-15/h1-11,21,27H,12H2,(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
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PCBioAssay
n/an/a 1.35E+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)
BDBM56945
PNG
((3E)-4-(3-chlorophenyl)-5-(2-furanylmethyl)-3-(6-o...)
Show SMILES Oc1ccccc1-c1n[nH]c2C(=O)N(Cc3ccco3)C(c12)c1cccc(Cl)c1
Show InChI InChI=1S/C22H16ClN3O3/c23-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)24-25-20(18)22(28)26(21)12-15-7-4-10-29-15/h1-11,21,27H,12H2,(H,24,25)
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UniProtKB/SwissProt

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UniChem

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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
DNA damage-inducible transcript 3 protein


(Mus musculus)
BDBM56945
PNG
((3E)-4-(3-chlorophenyl)-5-(2-furanylmethyl)-3-(6-o...)
Show SMILES Oc1ccccc1-c1n[nH]c2C(=O)N(Cc3ccco3)C(c12)c1cccc(Cl)c1
Show InChI InChI=1S/C22H16ClN3O3/c23-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)24-25-20(18)22(28)26(21)12-15-7-4-10-29-15/h1-11,21,27H,12H2,(H,24,25)
KEGG

UniProtKB/SwissProt

GoogleScholar
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PC cid
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UniChem

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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
Protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM56945
PNG
((3E)-4-(3-chlorophenyl)-5-(2-furanylmethyl)-3-(6-o...)
Show SMILES Oc1ccccc1-c1n[nH]c2C(=O)N(Cc3ccco3)C(c12)c1cccc(Cl)c1
Show InChI InChI=1S/C22H16ClN3O3/c23-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)24-25-20(18)22(28)26(21)12-15-7-4-10-29-15/h1-11,21,27H,12H2,(H,24,25)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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n/an/an/an/a>3.80E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GFP-RecA intein, protein splicing, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, whi...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2DR2SX9
More data for this
Ligand-Target Pair
Streptokinase A


(Streptococcus pyogenes M1 GAS)
BDBM56945
PNG
((3E)-4-(3-chlorophenyl)-5-(2-furanylmethyl)-3-(6-o...)
Show SMILES Oc1ccccc1-c1n[nH]c2C(=O)N(Cc3ccco3)C(c12)c1cccc(Cl)c1
Show InChI InChI=1S/C22H16ClN3O3/c23-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)24-25-20(18)22(28)26(21)12-15-7-4-10-29-15/h1-11,21,27H,12H2,(H,24,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
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UniChem

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PCBioAssay
n/an/an/an/a 1.59E+4n/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
Protein RecA


(Mycobacterium tuberculosis H37Rv)
BDBM56945
PNG
((3E)-4-(3-chlorophenyl)-5-(2-furanylmethyl)-3-(6-o...)
Show SMILES Oc1ccccc1-c1n[nH]c2C(=O)N(Cc3ccco3)C(c12)c1cccc(Cl)c1
Show InChI InChI=1S/C22H16ClN3O3/c23-14-6-3-5-13(11-14)21-18-19(16-8-1-2-9-17(16)27)24-25-20(18)22(28)26(21)12-15-7-4-10-29-15/h1-11,21,27H,12H2,(H,24,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

PCBioAssay
n/an/an/an/a>3.80E+5n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GFP, refolding, reducing reagent, GFP fluorescence Assay Overview: M. tuberculosis harbors three inteins, which interrupt the DnaB, RecA, a...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2FN14NR
More data for this
Ligand-Target Pair