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BDBM50154720

E3L046955
Internal ID: BDB046955
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046955/BDB046955.sdf
Basic Properties
Compound ID
E3L046955
Internal ID
BDB046955
Molecular formula
C19H15FN2O2
Molecular weight
322.339000
Exact mass
322.111756
XLogP
3.3934
TPSA
51.1000
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 306.00000000 nM
1 activity record(s) imported
InChIKey
YBSWEUVGLZUJGB-UHFFFAOYSA-N
SMILES
CC(=O)c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
Aliases
BDBM50154720 (preferred) 3-Acetyl-2-(4-fluorophenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (source_name) BDBM50154720 (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:BDBM50154720 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154720 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID11336230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046955/BDB046955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046955/BDB046955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046955/BDB046955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046955/BDB046955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046955/BDB046955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154720 Ki 306 nM Moderate DOI: 10.1021/jm030513r
PMID: 15481984 		1