< Back to small molecule database

BDBM214446

E3L009340
Internal ID: BDB009340
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009340/BDB009340.sdf
Basic Properties
Compound ID
E3L009340
Internal ID
BDB009340
Molecular formula
C22H19F3N4O2
Molecular weight
428.414000
Exact mass
428.146011
XLogP
4.3008
TPSA
86.8800
HBA / HBD
3 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
Ki unknown 71.00000000 nM
1 activity record(s) imported
InChIKey
OOHJTBPQCPYEKE-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(F)cc1F)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM214446 (preferred) 1-(2,4-difluorophenyl)-3-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]urea (source_name) BDBM214446 (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:BDBM214446 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214446 Open - 10.7270/Q2BZ64XD
PubChem CID69323424 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(F)cc1F)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009340/BDB009340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009340/BDB009340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009340/BDB009340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009340/BDB009340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009340/BDB009340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214446 Ki 71 nM High DOI: 10.7270/Q2BZ64XD 1