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BDBM538053

E3L024009
Internal ID: BDB024009
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB024009/BDB024009.sdf
Basic Properties
Compound ID
E3L024009
Internal ID
BDB024009
Molecular formula
C24H24FN6O2P
Molecular weight
478.468000
Exact mass
478.168239
XLogP
2.4998
TPSA
105.4500
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
IGOSQCRGKHXLOP-SOYKGTTHSA-N
SMILES
N#C/N=C(\N1CCC1)N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM538053 (preferred) BDBM538053 (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:BDBM538053 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM538053 Open - 10.7270/Q20Z76F7
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#C/N=C(\N1CCC1)N1CCP(=O)(c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB024009/BDB024009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB024009/BDB024009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB024009/BDB024009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB024009/BDB024009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB024009/BDB024009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM538053 IC50 <100 nM High DOI: 10.7270/Q20Z76F7 1