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BDBM214444

E3L009338
Internal ID: BDB009338
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009338/BDB009338.sdf
Basic Properties
Compound ID
E3L009338
Internal ID
BDB009338
Molecular formula
C19H23FN4O2
Molecular weight
358.417000
Exact mass
358.180504
XLogP
2.9101
TPSA
86.8800
HBA / HBD
3 / 3
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
Ki unknown 191.00000000 nM
1 activity record(s) imported
InChIKey
FWEIBKWGJGKXHE-UHFFFAOYSA-N
SMILES
CCCNC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM214444 (preferred) 1-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-3-propylurea (source_name) BDBM214444 (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:BDBM214444 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214444 Open - 10.7270/Q2BZ64XD
PubChem CID69319456 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCNC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009338/BDB009338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009338/BDB009338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009338/BDB009338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009338/BDB009338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009338/BDB009338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214444 Ki 191 nM Moderate DOI: 10.7270/Q2BZ64XD 1