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BDBM50589156

E3L061904
Internal ID: BDB061904
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061904/BDB061904.sdf
Basic Properties
Compound ID
E3L061904
Internal ID
BDB061904
Molecular formula
C21H20FN3O3
Molecular weight
381.407000
Exact mass
381.148870
XLogP
2.5602
TPSA
84.0800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
UANLZMJREXBLIQ-UHFFFAOYSA-N
SMILES
COC1CC(NC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1
Aliases
BDBM50589156 (preferred) 2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM50589156 (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:BDBM50589156 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589156 Open - 10.7270/Q2WW7NNP PMID: 33129590
PubChem CID153339035 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CC(NC(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061904/BDB061904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061904/BDB061904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061904/BDB061904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061904/BDB061904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061904/BDB061904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50589156 IC50 44 nM High DOI: 10.7270/Q2WW7NNP
PMID: 33129590 		1