< Back to small molecule database

BDBM213936

E3L008875
Internal ID: BDB008875
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB008875/BDB008875.sdf
Basic Properties
Compound ID
E3L008875
Internal ID
BDB008875
Molecular formula
C21H28N4O2
Molecular weight
368.481000
Exact mass
368.221226
XLogP
1.8731
TPSA
69.3000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
Ki unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
SSYZRIIHNMILKB-UHFFFAOYSA-N
SMILES
CN(C)CCN(C)C(=O)c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1
Aliases
BDBM213936 (preferred) N-[2-(dimethylamino)ethyl]-N-methyl-3-[(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)methyl]benzamide (source_name) BDBM213936 (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:BDBM213936 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213936 Open - 10.7270/Q2BZ64XD
PubChem CID59830121 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)CCN(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/BDB008875/BDB008875.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008875/BDB008875.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008875/BDB008875.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008875/BDB008875.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008875/BDB008875.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM213936 Ki 13 nM High DOI: 10.7270/Q2BZ64XD 1