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1,2,3,4,4a,5-hexahydrophenanthridin-6(10bH)-one

E3L046342
Internal ID: BDB046342
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046342/BDB046342.sdf
Basic Properties
Compound ID
E3L046342
Internal ID
BDB046342
Molecular formula
C13H15NO
Molecular weight
201.269000
Exact mass
201.115364
XLogP
2.4562
TPSA
29.1000
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 3
Activity summary
IC50 unknown 7500.00000000 nM
2 activity record(s) imported
InChIKey
CQQBPJQEIHYWQX-UHFFFAOYSA-N
SMILES
O=C1NC2CCCCC2c2ccccc21
Aliases
BDBM50131013 (preferred) 1,2,3,4,4a,5-hexahydrophenanthridin-6(10bH)-one (source_name) BDBM50131013 (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:BDBM50131013 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131013 Open - 10.1016/s0960-894x(03)00465-7; 10.1021/jm800902t PMID: 12852955; 19125579
PubChem CID345678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC2CCCCC2c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046342/BDB046342.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046342/BDB046342.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046342/BDB046342.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046342/BDB046342.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046342/BDB046342.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50131013 IC50 7500 nM Low DOI: 10.1021/jm800902t
PMID: 19125579 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50131013 IC50 7500 nM Low DOI: 10.1016/s0960-894x(03)00465-7
PMID: 12852955 		1