< Back to small molecule database

BDBM214082

E3L009011
Internal ID: BDB009011
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009011/BDB009011.sdf
Basic Properties
Compound ID
E3L009011
Internal ID
BDB009011
Molecular formula
C26H29N3O4
Molecular weight
447.535000
Exact mass
447.215806
XLogP
3.8280
TPSA
93.3100
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 125.00000000 nM
1 activity record(s) imported
InChIKey
DGIKEUVECGBVQR-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c(CCC(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1
Aliases
BDBM214082 (preferred) 3-(2,5-dimethoxyphenyl)-N-[3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]phenyl]propanamide (source_name) BDBM214082 (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:BDBM214082 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214082 Open - 10.7270/Q2BZ64XD
PubChem CID69045513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c(CCC(=O)Nc2cccc(Cc3n[nH]c(=O)c4c3CCCC4)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009011/BDB009011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009011/BDB009011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009011/BDB009011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009011/BDB009011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009011/BDB009011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214082 Ki 125 nM Moderate DOI: 10.7270/Q2BZ64XD 1