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3,8-Diamino-5H-phenanthridin-6-one

E3L045744
Internal ID: BDB045744
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045744/BDB045744.sdf
Basic Properties
Compound ID
E3L045744
Internal ID
BDB045744
Molecular formula
C13H11N3O
Molecular weight
225.251000
Exact mass
225.090212
XLogP
1.8457
TPSA
84.9000
HBA / HBD
3 / 3
Rotatable bonds
0
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 3260.00000000 nM
1 activity record(s) imported
InChIKey
MDTCBXNMVJATBJ-UHFFFAOYSA-N
SMILES
Nc1ccc2c(c1)[nH]c(=O)c1cc(N)ccc12
Aliases
BDBM50101109 (preferred) 3,8-Diamino-5H-phenanthridin-6-one (source_name) BDBM50101109 (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:BDBM50101109 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101109 Open - 10.1016/s0960-894x(01)00281-5 PMID: 11425538
PubChem CID283716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc2c(c1)[nH]c(=O)c1cc(N)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045744/BDB045744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045744/BDB045744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045744/BDB045744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045744/BDB045744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045744/BDB045744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101109 IC50 3260 nM Low DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1