< Back to small molecule database

BDBM50060702

E3L045121
Internal ID: BDB045121
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045121/BDB045121.sdf
Basic Properties
Compound ID
E3L045121
Internal ID
BDB045121
Molecular formula
C14H17NO3
Molecular weight
247.294000
Exact mass
247.120843
XLogP
1.9234
TPSA
38.7700
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 1371.00000000 nM
1 activity record(s) imported
InChIKey
KHTWOVBNKKCXDV-UHFFFAOYSA-N
SMILES
COc1cc2c(c(OC)c1)C1CCC(=O)N1CC2
Aliases
BDBM50060702 (preferred) 8,10-dimethoxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (source_name) BDBM50060702 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50060702 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50060702 Open - 10.1016/j.bmc.2014.12.017 PMID: 25555733
PubChem CID46918661 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(c(OC)c1)C1CCC(=O)N1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045121/BDB045121.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045121/BDB045121.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045121/BDB045121.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045121/BDB045121.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045121/BDB045121.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50060702 IC50 1371 nM Low DOI: 10.1016/j.bmc.2014.12.017
PMID: 25555733 		1