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BDBM103555 ME0354

SMILES: C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1

InChI Key: InChIKey=HWTVYWVFOWWESR-GFCCVEGCSA-N

Data: 5 IC50

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 5 hits for monomerid = 103555   
Target/Host
(Institution)
LigandTarget/Host
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 (ARTD3 or PARP3)


(Homo sapiens)
BDBM103555
PNG
(ME0354)
Show SMILES C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
Show InChI InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m1/s1
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KEGG

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PC sid
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PDB
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Ume£ University



Assay Description
Experiments todetermine IC50 values were conducted with compound concentrationsin the range between 10 nM and 450 μM with a DMSO concentrationof...


ACS Chem Biol 8: 1698-703 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM103555
PNG
(ME0354)
Show SMILES C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
Show InChI InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
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Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 900n/an/an/an/an/an/a



Ume£ University



Assay Description
Experiments todetermine IC50 values were conducted with compound concentrationsin the range between 10 nM and 450 μM with a DMSO concentrationof...


ACS Chem Biol 8: 1698-703 (2013)

More data for this
Ligand-Target Pair
Human diphtheria toxin-like ADP-ribosyltransferase (ARTD3 or PARP3)


(Homo sapiens)
BDBM103555
PNG
(ME0354)
Show SMILES C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
Show InChI InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m1/s1
PDB
MMDB

KEGG

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Inhibition of full length ATRD3 (unknown origin)


J Med Chem 56: 9556-68 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
poly-ADP-ribose polymerase 1 (PARP1)


(Homo sapiens (human))
BDBM103555
PNG
(ME0354)
Show SMILES C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
Show InChI InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 880n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Inhibition of catalytic domain of ATRD1 (unknown origin)


J Med Chem 56: 9556-68 (2014)

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


(Homo sapiens (human))
BDBM103555
PNG
(ME0354)
Show SMILES C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
Show InChI InChI=1S/C18H18N4O2/c1-12(14-7-4-5-11-19-14)20-17(23)10-9-16-21-15-8-3-2-6-13(15)18(24)22-16/h2-8,11-12H,9-10H2,1H3,(H,20,23)(H,21,22,24)/t12-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 900n/an/an/an/an/an/a



Ume£ University

Curated by ChEMBL


Assay Description
Inhibition of full length ATRD1 (unknown origin)


J Med Chem 56: 9556-68 (2014)

More data for this
Ligand-Target Pair