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BDBM50154744

E3L046979
Internal ID: BDB046979
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046979/BDB046979.sdf
Basic Properties
Compound ID
E3L046979
Internal ID
BDB046979
Molecular formula
C18H12FN3O
Molecular weight
305.312000
Exact mass
305.096440
XLogP
3.0625
TPSA
57.8200
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 4
Activity summary
Ki unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
BYVZANXKKWSBJC-UHFFFAOYSA-N
SMILES
N#Cc1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2
Aliases
BDBM50154744 (preferred) 2-(4-Fluorophenyl)-9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-3-carbonitrile (source_name) BDBM50154744 (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:BDBM50154744 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154744 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID11381183 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046979/BDB046979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046979/BDB046979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046979/BDB046979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046979/BDB046979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046979/BDB046979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154744 Ki 54 nM High DOI: 10.1021/jm030513r
PMID: 15481984 		1