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BDBM50594896

E3L062233
Internal ID: BDB062233
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB062233/BDB062233.sdf
Basic Properties
Compound ID
E3L062233
Internal ID
BDB062233
Molecular formula
C27H33FN4O4
Molecular weight
496.583000
Exact mass
496.248584
XLogP
2.6683
TPSA
103.4400
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 4
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
UDVUZHWNFFVLLQ-UHFFFAOYSA-N
SMILES
CC(C)(C)CC(=O)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1
Aliases
BDBM50594896 (preferred) 1-[4-[2-fluoro-5-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4,4-dimethylpentane-1,2-dione (source_name) BDBM50594896 (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:BDBM50594896 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594896 Open - 10.7270/Q2XK8KKJ PMID: 35051747
PubChem CID72201273 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)CC(=O)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062233/BDB062233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062233/BDB062233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062233/BDB062233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062233/BDB062233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062233/BDB062233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50594896 IC50 <200 nM Uncertain DOI: 10.7270/Q2XK8KKJ
PMID: 35051747 		1