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BDBM50101108

E3L045743
Internal ID: BDB045743
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045743/BDB045743.sdf
Basic Properties
Compound ID
E3L045743
Internal ID
BDB045743
Molecular formula
C18H20N3O2+
Molecular weight
310.377000
Exact mass
310.155003
XLogP
2.3260
TPSA
61.9600
HBA / HBD
2 / 2
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 30.00000000 nM
1 activity record(s) imported
InChIKey
JVWYNEZZEUWVPP-UHFFFAOYSA-O
SMILES
C[N+](C)(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
Aliases
BDBM50101108 (preferred) Trimethyl-[(6-oxo-5,6-dihydro-phenanthridin-2-ylcarbamoyl)-methyl]-ammonium; chloride (source_name) BDBM50101108 (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:BDBM50101108 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50101108 Open - 10.1016/s0960-894x(01)00281-5 PMID: 11425538
PubChem CID9815170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[N+](C)(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045743/BDB045743.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045743/BDB045743.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045743/BDB045743.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045743/BDB045743.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045743/BDB045743.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50101108 IC50 30 nM High DOI: 10.1016/s0960-894x(01)00281-5
PMID: 11425538 		1