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BDBM214447

E3L009341
Internal ID: BDB009341
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009341/BDB009341.sdf
Basic Properties
Compound ID
E3L009341
Internal ID
BDB009341
Molecular formula
C20H25FN4O2
Molecular weight
372.444000
Exact mass
372.196154
XLogP
3.2986
TPSA
86.8800
HBA / HBD
3 / 3
Rotatable bonds
3
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 548.00000000 nM
1 activity record(s) imported
InChIKey
JMEYSBDXVDYRLT-UHFFFAOYSA-N
SMILES
CC(C)(C)NC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F
Aliases
BDBM214447 (preferred) 1-tert-butyl-3-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]urea (source_name) BDBM214447 (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:BDBM214447 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214447 Open - 10.7270/Q2BZ64XD
PubChem CID69322261 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)NC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009341/BDB009341.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009341/BDB009341.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009341/BDB009341.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009341/BDB009341.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009341/BDB009341.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214447 Ki 548 nM Moderate DOI: 10.7270/Q2BZ64XD 1