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BDBM214296

E3L009220
Internal ID: BDB009220
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009220/BDB009220.sdf
Basic Properties
Compound ID
E3L009220
Internal ID
BDB009220
Molecular formula
C24H24ClN3O4
Molecular weight
453.926000
Exact mass
453.145534
XLogP
4.1624
TPSA
93.3100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 151.00000000 nM
1 activity record(s) imported
InChIKey
YIFAKQGKUQWXQA-UHFFFAOYSA-N
SMILES
COc1cc(OC)c(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1Cl
Aliases
BDBM214296 (preferred) N-(5-chloro-2,4-dimethoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214296 (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:BDBM214296 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214296 Open - 10.7270/Q2BZ64XD
PubChem CID69044995 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009220/BDB009220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009220/BDB009220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009220/BDB009220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009220/BDB009220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009220/BDB009220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214296 Ki 151 nM Moderate DOI: 10.7270/Q2BZ64XD 1