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BDBM214224

E3L009150
Internal ID: BDB009150
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009150/BDB009150.sdf
Basic Properties
Compound ID
E3L009150
Internal ID
BDB009150
Molecular formula
C27H32N4O2
Molecular weight
444.579000
Exact mass
444.252526
XLogP
3.7589
TPSA
78.0900
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
Ki unknown 771.00000000 nM
1 activity record(s) imported
InChIKey
LSDXFEXCIQWPIY-UHFFFAOYSA-N
SMILES
CC(c1cccc(-c2cccc(C(=O)NCCN(C)C)c2)c1)c1n[nH]c(=O)c2c1CCCC2
Aliases
BDBM214224 (preferred) N-[2-(dimethylamino)ethyl]-3-[3-[1-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)ethyl]phenyl]benzamide (source_name) BDBM214224 (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:BDBM214224 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214224 Open - 10.7270/Q2BZ64XD
PubChem CID69090504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1cccc(-c2cccc(C(=O)NCCN(C)C)c2)c1)c1n[nH]c(=O)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009150/BDB009150.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009150/BDB009150.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009150/BDB009150.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009150/BDB009150.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009150/BDB009150.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214224 Ki 771 nM Moderate DOI: 10.7270/Q2BZ64XD 1