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BDBM214294

E3L009218
Internal ID: BDB009218
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009218/BDB009218.sdf
Basic Properties
Compound ID
E3L009218
Internal ID
BDB009218
Molecular formula
C25H26N4O4
Molecular weight
446.507000
Exact mass
446.195405
XLogP
3.4588
TPSA
113.1800
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 402.00000000 nM
1 activity record(s) imported
InChIKey
HNLYXKVDNXQGQG-UHFFFAOYSA-N
SMILES
COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214294 (preferred) N-(5-acetamido-2-methoxyphenyl)-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214294 (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:BDBM214294 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214294 Open - 10.7270/Q2BZ64XD
PubChem CID69043901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(C)=O)cc1NC(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009218/BDB009218.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009218/BDB009218.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009218/BDB009218.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009218/BDB009218.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009218/BDB009218.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214294 Ki 402 nM Moderate DOI: 10.7270/Q2BZ64XD 1