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BDBM214168

E3L009094
Internal ID: BDB009094
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009094/BDB009094.sdf
Basic Properties
Compound ID
E3L009094
Internal ID
BDB009094
Molecular formula
C26H23N3O2
Molecular weight
409.489000
Exact mass
409.179027
XLogP
4.6450
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
Ki unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
PPTHRJHKTGHIMP-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccc2ccccc2c1
Aliases
BDBM214168 (preferred) N-[3-[(3,4,5,6,7,8-Hexahydro-4-oxo-1-phthalazinyl)methyl]phenyl]-2-naphthalenecarboxamide (source_name) BDBM214168 (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:BDBM214168 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214168 Open - 10.7270/Q2BZ64XD
PubChem CID69047218 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)c1ccc2ccccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009094/BDB009094.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009094/BDB009094.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009094/BDB009094.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009094/BDB009094.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009094/BDB009094.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214168 Ki 110 nM Moderate DOI: 10.7270/Q2BZ64XD 1