< Back to small molecule database

BDBM214352

E3L009276
Internal ID: BDB009276
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB009276/BDB009276.sdf
Basic Properties
Compound ID
E3L009276
Internal ID
BDB009276
Molecular formula
C22H30N4O2
Molecular weight
382.508000
Exact mass
382.236876
XLogP
2.2632
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
Ki unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
NDQUQWAJUSEJKG-UHFFFAOYSA-N
SMILES
CCN(CCN(C)C)C(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM214352 (preferred) N-[2-(dimethylamino)ethyl]-N-ethyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM214352 (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:BDBM214352 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214352 Open - 10.7270/Q2BZ64XD
PubChem CID69044869 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCN(C)C)C(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009276/BDB009276.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009276/BDB009276.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009276/BDB009276.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009276/BDB009276.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009276/BDB009276.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM214352 Ki 34 nM High DOI: 10.7270/Q2BZ64XD 1