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BDBM213890

E3L008830
Internal ID: BDB008830
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008830/BDB008830.sdf
Basic Properties
Compound ID
E3L008830
Internal ID
BDB008830
Molecular formula
C18H18FN3O2
Molecular weight
327.359000
Exact mass
327.138305
XLogP
2.1153
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
VNVAMXXJQPLBFP-UHFFFAOYSA-N
SMILES
O=C1CCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM213890 (preferred) 4-[[4-fluoro-3-(2-oxoazetidin-1-yl)phenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213890 (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:BDBM213890 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213890 Open - 10.7270/Q2BZ64XD
PubChem CID25007229 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCN1c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008830/BDB008830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008830/BDB008830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008830/BDB008830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008830/BDB008830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008830/BDB008830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213890 Ki 6 nM Very high DOI: 10.7270/Q2BZ64XD 2 source records