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BDBM50165498

E3L047184
Internal ID: BDB047184
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047184/BDB047184.sdf
Basic Properties
Compound ID
E3L047184
Internal ID
BDB047184
Molecular formula
C25H18FN3O3
Molecular weight
427.435000
Exact mass
427.133220
XLogP
4.5219
TPSA
91.1400
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 6.80000000 nM
2 activity record(s) imported
InChIKey
SXGNMFNPTJQOIT-UHFFFAOYSA-N
SMILES
O=c1[nH]nc(Cc2ccc(F)c(-n3c(O)cc(-c4ccccc4)c3O)c2)c2ccccc12
Aliases
BDBM50165498 (preferred) 1-(2-Fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)-3-phenylpyrrolidine-2,5-dione (source_name) BDBM50165498 (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:BDBM50165498 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165498 Open - 10.1016/j.bmcl.2005.03.026; 10.1021/jm800902t PMID: 15837300; 19125579
PubChem CID90927523 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc(Cc2ccc(F)c(-n3c(O)cc(-c4ccccc4)c3O)c2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047184/BDB047184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047184/BDB047184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047184/BDB047184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047184/BDB047184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047184/BDB047184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165498 IC50 6.8 nM Very high DOI: 10.1016/j.bmcl.2005.03.026
PMID: 15837300 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50165498 IC50 6.8 nM Very high DOI: 10.1021/jm800902t
PMID: 19125579 		1