< Back to small molecule database

BDBM214334

E3L009258
Internal ID: BDB009258
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009258/BDB009258.sdf
Basic Properties
Compound ID
E3L009258
Internal ID
BDB009258
Molecular formula
C34H37N3O2
Molecular weight
519.689000
Exact mass
519.288577
XLogP
5.6140
TPSA
74.8500
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
Ki unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
GXIRKDZXJMPELS-UHFFFAOYSA-N
SMILES
Cc1ccc(CCc2ccc(CCNC(=O)c3cccc(Cc4n[nH]c(=O)c5c4CCCC5)c3)cc2)cc1C
Aliases
BDBM214334 (preferred) N-[2-[4-[2-(3,4-dimethylphenyl)ethyl]phenyl]ethyl]-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214334 (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:BDBM214334 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214334 Open - 10.7270/Q2BZ64XD
PubChem CID134142516 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CCc2ccc(CCNC(=O)c3cccc(Cc4n[nH]c(=O)c5c4CCCC5)c3)cc2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009258/BDB009258.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009258/BDB009258.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009258/BDB009258.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009258/BDB009258.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009258/BDB009258.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214334 Ki 50 nM High DOI: 10.7270/Q2BZ64XD 1