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BDBM50397961 CHEMBL2179988

SMILES: NC(=O)c1cccc(NC(=O)\C=C\C(O)=O)c1

InChI Key: InChIKey=GNFSYBNDPOBXLJ-SNAWJCMRSA-N

Data: 7 IC50  1 Kd

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50397961   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD8 or PARP14)


(Homo sapiens (Human))
BDBM50397961
PNG
(CHEMBL2179988)
Show SMILES NC(=O)c1cccc(NC(=O)\C=C\C(O)=O)c1
Show InChI InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+
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antibodypedia
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n/an/an/a 1.12E+4n/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Binding affinity at human recombinant ARTD8 expressed in Escherichia coli BL21 (DE3) R3 pRARE cells by isothermal titration calorimetry


J Med Chem 55: 7706-18 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD8 or PARP14)


(Homo sapiens (Human))
BDBM50397961
PNG
(CHEMBL2179988)
Show SMILES NC(=O)c1cccc(NC(=O)\C=C\C(O)=O)c1
Show InChI InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+
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antibodypedia
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n/an/a>2.00E+4n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of hexahistidine-tagged human recombinant ARTD8 catalytic domain (1611 to 1801 amino acids) expressed in Escherichia coli BL21(DE3) assess...


Eur J Med Chem 95: 546-51 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD10 or PARP10)


(Homo sapiens (Human))
BDBM50397961
PNG
(CHEMBL2179988)
Show SMILES NC(=O)c1cccc(NC(=O)\C=C\C(O)=O)c1
Show InChI InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+
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n/an/a 1.30E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyl...


Eur J Med Chem 95: 546-51 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD10 or PARP10)


(Homo sapiens (Human))
BDBM50397961
PNG
(CHEMBL2179988)
Show SMILES NC(=O)c1cccc(NC(=O)\C=C\C(O)=O)c1
Show InChI InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+
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n/an/a 1.38E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of hexahistidine-tagged full length human recombinant ARTD10 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosyl...


Eur J Med Chem 95: 546-51 (2015)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50397961
PNG
(CHEMBL2179988)
Show SMILES NC(=O)c1cccc(NC(=O)\C=C\C(O)=O)c1
Show InChI InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+
PDB
MMDB

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B.MOAD
antibodypedia
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n/an/a 3.60E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosylt...


Eur J Med Chem 95: 546-51 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD7 or PARP15)


(Homo sapiens (Human))
BDBM50397961
PNG
(CHEMBL2179988)
Show SMILES NC(=O)c1cccc(NC(=O)\C=C\C(O)=O)c1
Show InChI InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+
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PubMed
n/an/a 1.78E+4n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed...


Eur J Med Chem 95: 546-51 (2015)

More data for this
Ligand-Target Pair
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM50397961
PNG
(CHEMBL2179988)
Show SMILES NC(=O)c1cccc(NC(=O)\C=C\C(O)=O)c1
Show InChI InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
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CHEMBL
PC cid
PC sid
PDB
UniChem

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Article
PubMed
n/an/a 3.63E+3n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of hexahistidine-tagged full length human recombinant ARTD1 expressed in Escherichia coli BL21(DE3) assessed as Inhibition of ADP-ribosylt...


Eur J Med Chem 95: 546-51 (2015)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD7 or PARP15)


(Homo sapiens (Human))
BDBM50397961
PNG
(CHEMBL2179988)
Show SMILES NC(=O)c1cccc(NC(=O)\C=C\C(O)=O)c1
Show InChI InChI=1S/C11H10N2O4/c12-11(17)7-2-1-3-8(6-7)13-9(14)4-5-10(15)16/h1-6H,(H2,12,17)(H,13,14)(H,15,16)/b5-4+
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

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AffyNet 
Article
PubMed
n/an/a 1.78E+4n/an/an/an/an/an/a



Karolinska Institutet

Curated by ChEMBL


Assay Description
Inhibition of hexahistidine-tagged human recombinant ARTD7 catalytic domain (459 to 656 amino acids) expressed in Escherichia coli BL21(DE3) assessed...


Eur J Med Chem 95: 546-51 (2015)

More data for this
Ligand-Target Pair