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BDBM214264

E3L009188
Internal ID: BDB009188
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009188/BDB009188.sdf
Basic Properties
Compound ID
E3L009188
Internal ID
BDB009188
Molecular formula
C22H27FN4O2
Molecular weight
398.482000
Exact mass
398.211804
XLogP
3.4191
TPSA
69.3000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 1630.00000000 nM
1 activity record(s) imported
InChIKey
VOENODSCQBOKGH-UHFFFAOYSA-N
SMILES
CC(C)(C)N1CCN(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O
Aliases
BDBM214264 (preferred) 4-[[3-(3-tert-butyl-2-oxoimidazolidin-1-yl)-4-fluorophenyl]methyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (source_name) BDBM214264 (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:BDBM214264 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214264 Open - 10.7270/Q2BZ64XD
PubChem CID25007588 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)N1CCN(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009188/BDB009188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009188/BDB009188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009188/BDB009188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009188/BDB009188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009188/BDB009188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214264 Ki 1630 nM Low DOI: 10.7270/Q2BZ64XD 1