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BDBM50255360

E3L050021
Internal ID: BDB050021
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050021/BDB050021.sdf
Basic Properties
Compound ID
E3L050021
Internal ID
BDB050021
Molecular formula
C18H17N3O
Molecular weight
291.354000
Exact mass
291.137162
XLogP
2.5649
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 26.00000000 nM
1 activity record(s) imported
InChIKey
KYJSWIHLMFXRJY-UHFFFAOYSA-N
SMILES
O=C1NCCn2c(CCc3ccccc3)nc3cccc1c32
Aliases
BDBM50255360 (preferred) 1-Phenethyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one (source_name) BDBM50255360 (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:BDBM50255360 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255360 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID9857216 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2c(CCc3ccccc3)nc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050021/BDB050021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050021/BDB050021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050021/BDB050021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050021/BDB050021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050021/BDB050021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255360 IC50 26 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1