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BDBM50610941

E3L063071
Internal ID: BDB063071
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB063071/BDB063071.sdf
Basic Properties
Compound ID
E3L063071
Internal ID
BDB063071
Molecular formula
C17H16N2O2
Molecular weight
280.327000
Exact mass
280.121178
XLogP
2.3120
TPSA
53.1700
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 510.00000000 nM
1 activity record(s) imported
InChIKey
SAMPCPXASLJTOX-UHFFFAOYSA-N
SMILES
CN(C)C(=O)Cc1ccc2[nH]c(=O)c3ccccc3c2c1
Aliases
BDBM50610941 (preferred) N,N-dimethyl-2-(6-oxo-5,6-dihydrophenanthridin-2-yl)acetamide (source_name) BDBM50610941 (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:BDBM50610941 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50610941 Open - 10.7270/Q26977SF PMID: 34670362
PubChem CID53230029 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)Cc1ccc2[nH]c(=O)c3ccccc3c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063071/BDB063071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063071/BDB063071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063071/BDB063071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063071/BDB063071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063071/BDB063071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50610941 IC50 510 nM Moderate DOI: 10.7270/Q26977SF
PMID: 34670362 		1