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BDBM214282

E3L009206
Internal ID: BDB009206
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009206/BDB009206.sdf
Basic Properties
Compound ID
E3L009206
Internal ID
BDB009206
Molecular formula
C23H22BrN3O2
Molecular weight
452.352000
Exact mass
451.089539
XLogP
4.5627
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 149.00000000 nM
1 activity record(s) imported
InChIKey
XSSBVRAISXSMMT-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)ccc1Br
Aliases
BDBM214282 (preferred) N-(4-bromo-3-methylphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214282 (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:BDBM214282 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214282 Open - 10.7270/Q2BZ64XD
PubChem CID69043895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)c2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)ccc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009206/BDB009206.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009206/BDB009206.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009206/BDB009206.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009206/BDB009206.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009206/BDB009206.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214282 Ki 149 nM Moderate DOI: 10.7270/Q2BZ64XD 1