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BDBM50154719

E3L046954
Internal ID: BDB046954
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046954/BDB046954.sdf
Basic Properties
Compound ID
E3L046954
Internal ID
BDB046954
Molecular formula
C18H17FN4O2
Molecular weight
340.358000
Exact mass
340.133554
XLogP
2.1701
TPSA
88.4500
HBA / HBD
4 / 4
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
Ki unknown 87.00000000 nM
1 activity record(s) imported
InChIKey
DNFYHIZELWDCHJ-UHFFFAOYSA-N
SMILES
N=C(NO)C1c2cccc3c2N(CCNC3=O)C1c1ccc(F)cc1
Aliases
BDBM50154719 (preferred) 2-(4-fluorophenyl)-N'-hydroxy-9-oxo-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-3-carboximidamide (source_name) BDBM50154719 (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:BDBM50154719 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50154719 Open - 10.1021/jm030513r PMID: 15481984
PubChem CID44396942 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N=C(NO)C1c2cccc3c2N(CCNC3=O)C1c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046954/BDB046954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046954/BDB046954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046954/BDB046954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046954/BDB046954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046954/BDB046954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50154719 Ki 87 nM High DOI: 10.1021/jm030513r
PMID: 15481984 		1