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BDBM214383

E3L009294
Internal ID: BDB009294
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009294/BDB009294.sdf
Basic Properties
Compound ID
E3L009294
Internal ID
BDB009294
Molecular formula
C21H23FN4O3
Molecular weight
398.438000
Exact mass
398.175419
XLogP
1.9395
TPSA
95.1600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
UYUTZDQMFUDTRB-UHFFFAOYSA-N
SMILES
O=C(CN1CCCC1=O)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM214383 (preferred) N-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]-2-(2-oxopyrrolidin-1-yl)acetamide (source_name) BDBM214383 (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:BDBM214383 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214383 Open - 10.7270/Q2BZ64XD
PubChem CID25002227 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCCC1=O)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009294/BDB009294.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009294/BDB009294.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009294/BDB009294.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009294/BDB009294.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009294/BDB009294.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214383 Ki 14 nM High DOI: 10.7270/Q2BZ64XD 1