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BDBM213945

E3L008883
Internal ID: BDB008883
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008883/BDB008883.sdf
Basic Properties
Compound ID
E3L008883
Internal ID
BDB008883
Molecular formula
C16H18FN3O
Molecular weight
287.338000
Exact mass
287.143390
XLogP
1.8373
TPSA
71.7700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Ki unknown 108.00000000 nM
1 activity record(s) imported
InChIKey
CTPYEGJWCKYEOW-UHFFFAOYSA-N
SMILES
NCc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM213945 (preferred) 4-[[3-(aminomethyl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213945 (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:BDBM213945 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213945 Open - 10.7270/Q2BZ64XD
PubChem CID25005359 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NCc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008883/BDB008883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008883/BDB008883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008883/BDB008883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008883/BDB008883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008883/BDB008883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213945 Ki 108 nM Moderate DOI: 10.7270/Q2BZ64XD 1