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4-Aminophenanthridin-6(5h)-one

E3L045757
Internal ID: BDB045757
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045757/BDB045757.sdf
Basic Properties
Compound ID
E3L045757
Internal ID
BDB045757
Molecular formula
C13H10N2O
Molecular weight
210.236000
Exact mass
210.079313
XLogP
2.2635
TPSA
58.8800
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
IC50 unknown 312.00000000 nM
1 activity record(s) imported
InChIKey
SWPBPTPKUYDBKQ-UHFFFAOYSA-N
SMILES
Nc1cccc2c1[nH]c(=O)c1ccccc12
Aliases
BDBM50101123 (preferred) 4-Aminophenanthridin-6(5h)-one (source_name) BDBM50101123 (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:BDBM50101123 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101123 Open - 10.1016/s0960-894x(01)00281-5 PMID: 11425538
PubChem CID269082 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cccc2c1[nH]c(=O)c1ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045757/BDB045757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045757/BDB045757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045757/BDB045757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045757/BDB045757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045757/BDB045757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101123 IC50 312 nM Moderate DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1