< Back to small molecule database

BDBM50306268

E3L051662
Internal ID: BDB051662
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051662/BDB051662.sdf
Basic Properties
Compound ID
E3L051662
Internal ID
BDB051662
Molecular formula
C17H21N3O3
Molecular weight
315.373000
Exact mass
315.158292
XLogP
0.7242
TPSA
69.7200
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 9.00000000 nM
2 activity record(s) imported
InChIKey
HRFMEINHGNOYPO-UHFFFAOYSA-N
SMILES
CN(C)C(=O)CCC(=O)N1CCc2cccc3c2C1CNC3=O
Aliases
BDBM50306268 (preferred) N,N-dimethyl-4-oxo-4-(10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-2-yl)butanamide (source_name) BDBM50306268 (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:BDBM50306268 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50306268 Open - 10.1016/j.bmcl.2009.12.002 PMID: 20015648
PubChem CID24771899 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)CCC(=O)N1CCc2cccc3c2C1CNC3=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051662/BDB051662.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051662/BDB051662.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051662/BDB051662.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051662/BDB051662.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051662/BDB051662.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306268 IC50 9 nM Very high DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50306268 EC50 2800 nM Low DOI: 10.1016/j.bmcl.2009.12.002
PMID: 20015648 		1