< Back to small molecule database

BDBM214263

E3L009187
Internal ID: BDB009187
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009187/BDB009187.sdf
Basic Properties
Compound ID
E3L009187
Internal ID
BDB009187
Molecular formula
C19H21FN4O2
Molecular weight
356.401000
Exact mass
356.164854
XLogP
2.2983
TPSA
78.0900
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Ki unknown 70.00000000 nM
1 activity record(s) imported
InChIKey
DXRJFNMVCCFFSZ-UHFFFAOYSA-N
SMILES
O=C1NCCCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM214263 (preferred) 4-[[4-fluoro-3-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214263 (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:BDBM214263 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214263 Open - 10.7270/Q2BZ64XD
PubChem CID25007232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009187/BDB009187.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009187/BDB009187.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009187/BDB009187.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009187/BDB009187.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009187/BDB009187.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214263 Ki 70 nM High DOI: 10.7270/Q2BZ64XD 1