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BDBM50060696

E3L045117
Internal ID: BDB045117
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045117/BDB045117.sdf
Basic Properties
Compound ID
E3L045117
Internal ID
BDB045117
Molecular formula
C15H19NO3
Molecular weight
261.321000
Exact mass
261.136493
XLogP
2.3135
TPSA
38.7700
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 565.00000000 nM
1 activity record(s) imported
InChIKey
AAZLWQFGWZWJMK-UHFFFAOYSA-N
SMILES
COc1ccc2c(c1OC)CCN1C(=O)CCCC21
Aliases
BDBM50060696 (preferred) 8,9-Dimethoxy-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one (source_name) BDBM50060696 (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:BDBM50060696 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50060696 Open - 10.1016/j.bmc.2014.12.017 PMID: 25555733
PubChem CID118726258 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1OC)CCN1C(=O)CCCC21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045117/BDB045117.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045117/BDB045117.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045117/BDB045117.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045117/BDB045117.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045117/BDB045117.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50060696 IC50 565 nM Moderate DOI: 10.1016/j.bmc.2014.12.017
PMID: 25555733 		1