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BDBM214190

E3L009116
Internal ID: BDB009116
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009116/BDB009116.sdf
Basic Properties
Compound ID
E3L009116
Internal ID
BDB009116
Molecular formula
C24H24FN3O2
Molecular weight
405.473000
Exact mass
405.185255
XLogP
3.7474
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 229.00000000 nM
1 activity record(s) imported
InChIKey
HGZYUWIYUOWJNP-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1ccc(-c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)cc1
Aliases
BDBM214190 (preferred) 4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-N,N-dimethylbenzamide (source_name) BDBM214190 (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:BDBM214190 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214190 Open - 10.7270/Q2BZ64XD
PubChem CID25006472 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1ccc(-c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009116/BDB009116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009116/BDB009116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009116/BDB009116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009116/BDB009116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009116/BDB009116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214190 Ki 229 nM Moderate DOI: 10.7270/Q2BZ64XD 1