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BDBM213891

E3L008831
Internal ID: BDB008831
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008831/BDB008831.sdf
Basic Properties
Compound ID
E3L008831
Internal ID
BDB008831
Molecular formula
C17H16FN3O2
Molecular weight
313.332000
Exact mass
313.122655
XLogP
2.1915
TPSA
66.0600
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
Ki unknown 291.00000000 nM
2 activity record(s) imported
InChIKey
YZVYTBRTGNVMFI-UHFFFAOYSA-N
SMILES
O=C1CCN1c1cc(-c2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM213891 (preferred) 4-[4-fluoro-3-(2-oxoazetidin-1-yl)phenyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM213891 (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:BDBM213891 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213891 Open - 10.7270/Q2BZ64XD
PubChem CID59755767 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCN1c1cc(-c2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008831/BDB008831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008831/BDB008831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008831/BDB008831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008831/BDB008831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008831/BDB008831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213891 Ki 404 nM Moderate DOI: 10.7270/Q2BZ64XD 1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213891 Ki 291 nM Moderate DOI: 10.7270/Q2BZ64XD 1