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BDBM214589

E3L009481
Internal ID: BDB009481
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009481/BDB009481.sdf
Basic Properties
Compound ID
E3L009481
Internal ID
BDB009481
Molecular formula
C22H25FN4O3
Molecular weight
412.465000
Exact mass
412.191069
XLogP
1.7308
TPSA
95.1600
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
Ki unknown 0.80000000 nM
1 activity record(s) imported
InChIKey
GBXWXOPVZLZZNH-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCCC1=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM214589 (preferred) 2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214589 (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:BDBM214589 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214589 Open - 10.7270/Q2BZ64XD
PubChem CID69318583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCCC1=O)c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009481/BDB009481.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009481/BDB009481.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009481/BDB009481.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009481/BDB009481.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009481/BDB009481.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214589 Ki 0.8 nM Very high DOI: 10.7270/Q2BZ64XD 1