< Back to small molecule database

BDBM50154753

E3L046988
Internal ID: BDB046988
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046988/BDB046988.sdf
Basic Properties
Compound ID
E3L046988
Internal ID
BDB046988
Molecular formula
C13H14N2O2
Molecular weight
230.267000
Exact mass
230.105528
XLogP
1.4380
TPSA
54.2600
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
Ki unknown 692.00000000 nM
1 activity record(s) imported
InChIKey
ORGASAWJOVWBIJ-UHFFFAOYSA-N
SMILES
CC(O)c1cn2c3c(cccc13)C(=O)NCC2
Aliases
BDBM50154753 (preferred) 3-(1-Hydroxyethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50154753 (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:BDBM50154753 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154753 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID11817080 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(O)c1cn2c3c(cccc13)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046988/BDB046988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046988/BDB046988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046988/BDB046988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046988/BDB046988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046988/BDB046988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154753 Ki 692 nM Moderate DOI: 10.1021/jm030513r
PMID: 15481984 		1