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BDBM27682 5-methyl-1,2,3,4-tetrahydroisoquinolin-1-one::CHEMBL125200::dihydroisoquinolinone, 1

SMILES: Cc1cccc2C(=O)NCCc12

InChI Key: InChIKey=RLLZPXDJYADIEU-UHFFFAOYSA-N

Data: 1 KI  2 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 3 hits for monomerid = 27682   
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
poly-ADP-ribose polymerase 1 (PARP1)


(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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PC sid
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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)

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


(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

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
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CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


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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)

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

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

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)

More data for this
Ligand-Target Pair