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BDBM213940

E3L008879
Internal ID: BDB008879
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008879/BDB008879.sdf
Basic Properties
Compound ID
E3L008879
Internal ID
BDB008879
Molecular formula
C16H15FN2O3
Molecular weight
302.305000
Exact mass
302.106671
XLogP
2.0768
TPSA
83.0500
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
Ki unknown 91.00000000 nM
1 activity record(s) imported
InChIKey
GANAAPUWKMQPJU-UHFFFAOYSA-N
SMILES
O=C(O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM213940 (preferred) 2-Fluoro-5-(4-oxo-3,4,5,6,7,8-hexahydro-phthalazin-1-ylmethyl)-benzoic acid (source_name) BDBM213940 (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:BDBM213940 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213940 Open - 10.7270/Q2BZ64XD
PubChem CID25005019 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008879/BDB008879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008879/BDB008879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008879/BDB008879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008879/BDB008879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008879/BDB008879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213940 Ki 91 nM High DOI: 10.7270/Q2BZ64XD 1