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BDBM50589155

E3L061903
Internal ID: BDB061903
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB061903/BDB061903.sdf
Basic Properties
Compound ID
E3L061903
Internal ID
BDB061903
Molecular formula
C23H24FN3O3
Molecular weight
409.461000
Exact mass
409.180170
XLogP
3.2941
TPSA
75.2900
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 4.70000000 nM
1 activity record(s) imported
InChIKey
JTWHJULZPHHSLX-UHFFFAOYSA-N
SMILES
COC1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
Aliases
BDBM50589155 (preferred) 4-[[4-fluoro-3-(4-methoxyazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (source_name) BDBM50589155 (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:BDBM50589155 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50589155 Open - 10.7270/Q2WW7NNP PMID: 33129590
PubChem CID153339069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC1CCCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061903/BDB061903.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061903/BDB061903.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061903/BDB061903.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061903/BDB061903.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061903/BDB061903.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50589155 IC50 4.7 nM Very high DOI: 10.7270/Q2WW7NNP
PMID: 33129590 		1