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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Poly [ADP-ribose] polymerase 1' and Ligand = 'BDBM27682'   
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
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27682
PNG
(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one | CHE...)
Show SMILES Cc1cccc2C(=O)NCCc12
Show InChI InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
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PDB
Article
PubMed
70n/an/an/an/an/an/an/an/a



Pfizer Global R&D--La Jolla Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme


J Med Chem 47: 5467-81 (2004)


Article DOI: 10.1021/jm030513r
BindingDB Entry DOI: 10.7270/Q2PK0FM4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens)
BDBM27682
PNG
(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one | CHE...)
Show SMILES Cc1cccc2C(=O)NCCc12
Show InChI InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
MMDB

KEGG

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n/an/a 150n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27682
PNG
(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one | CHE...)
Show SMILES Cc1cccc2C(=O)NCCc12
Show InChI InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
PDB
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PDB
Article
PubMed
n/an/a 160n/an/an/an/a8.023



Deltagen Research Laboratories



Assay Description
To assess the inhibitory activity of novel inhibitors, the PARP-1 enzyme assay was carried out in reaction mixture consisting of Escherichia coli str...


Bioorg Med Chem Lett 18: 5126-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.091
BindingDB Entry DOI: 10.7270/Q29S1PCX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27682
PNG
(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one | CHE...)
Show SMILES Cc1cccc2C(=O)NCCc12
Show InChI InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
PDB
MMDB

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Article
PubMed
n/an/a 420n/an/an/an/an/an/a



Nirma University

Curated by ChEMBL


Assay Description
Inhibition of PARP1 (unknown origin)


Eur J Med Chem 165: 198-215 (2019)


Article DOI: 10.1016/j.ejmech.2019.01.024
BindingDB Entry DOI: 10.7270/Q2Z03CPZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Mus musculus)
BDBM27682
PNG
(5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one | CHE...)
Show SMILES Cc1cccc2C(=O)NCCc12
Show InChI InChI=1S/C10H11NO/c1-7-3-2-4-9-8(7)5-6-11-10(9)12/h2-4H,5-6H2,1H3,(H,11,12)
PDB
MMDB

UniProtKB/SwissProt

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CHEMBL
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MCE
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PC cid
PC sid
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Article
PubMed
n/an/a 440n/an/an/an/an/an/a



The University

Curated by ChEMBL


Assay Description
Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells


J Med Chem 41: 5247-56 (1999)


Article DOI: 10.1021/jm980273t
BindingDB Entry DOI: 10.7270/Q2VX0FNK
More data for this
Ligand-Target Pair