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BDBM50427923

E3L055716
Internal ID: BDB055716
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055716/BDB055716.sdf
Basic Properties
Compound ID
E3L055716
Internal ID
BDB055716
Molecular formula
C27H21F2N3O2
Molecular weight
457.480000
Exact mass
457.160183
XLogP
4.8069
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 unknown 560.00000000 nM
1 activity record(s) imported
InChIKey
ZXMRGATUZMUIQI-UHFFFAOYSA-N
SMILES
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2cccc3c2C1CC3F
Aliases
BDBM50427923 (preferred) 4-[[4-fluoro-3-(2-fluoro-5-azatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-5-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50427923 (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:BDBM50427923 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427923 Open - 10.1021/jm301825t PMID: 23473053
PubChem CID71604868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2cccc3c2C1CC3F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055716/BDB055716.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055716/BDB055716.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055716/BDB055716.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055716/BDB055716.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055716/BDB055716.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50427923 IC50 560 nM Moderate DOI: 10.1021/jm301825t
PMID: 23473053 		1