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BDBM213941

E3L008880
Internal ID: BDB008880
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008880/BDB008880.sdf
Basic Properties
Compound ID
E3L008880
Internal ID
BDB008880
Molecular formula
C15H16FN3O
Molecular weight
273.311000
Exact mass
273.127740
XLogP
1.9608
TPSA
71.7700
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
WXACUVGKHBIUMB-UHFFFAOYSA-N
SMILES
Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM213941 (preferred) 4-(3-Amino-4-fluorobenzyl)-5,6,7,8-tetrahydrophthalazin-1(2h)-one (source_name) BDBM213941 (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:BDBM213941 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213941 Open - 10.7270/Q2BZ64XD
PubChem CID25005020 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008880/BDB008880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008880/BDB008880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008880/BDB008880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008880/BDB008880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008880/BDB008880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213941 Ki 44 nM High DOI: 10.7270/Q2BZ64XD 1