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1,2,3,4,5,6-Hexahydrophenanthridin-6-one

E3L046350
Internal ID: BDB046350
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046350/BDB046350.sdf
Basic Properties
Compound ID
E3L046350
Internal ID
BDB046350
Molecular formula
C13H13NO
Molecular weight
199.253000
Exact mass
199.099714
XLogP
2.4069
TPSA
32.8600
HBA / HBD
1 / 1
Rotatable bonds
0
Heavy atoms / rings
15 / 3
Activity summary
IC50 unknown 167.00000000 nM
1 activity record(s) imported
InChIKey
VBEGERRPLBTERS-UHFFFAOYSA-N
SMILES
O=c1[nH]c2c(c3ccccc13)CCCC2
Aliases
BDBM50131021 (preferred) 1,2,3,4,5,6-Hexahydrophenanthridin-6-one (source_name) BDBM50131021 (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:BDBM50131021 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50131021 Open - 10.1016/s0960-894x(03)00465-7 PMID: 12852955
PubChem CID360876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c2c(c3ccccc13)CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046350/BDB046350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046350/BDB046350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046350/BDB046350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046350/BDB046350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046350/BDB046350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50131021 IC50 167 nM Moderate DOI: 10.1016/s0960-894x(03)00465-7
PMID: 12852955 		1