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BDBM50297843

E3L051355
Internal ID: BDB051355
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051355/BDB051355.sdf
Basic Properties
Compound ID
E3L051355
Internal ID
BDB051355
Molecular formula
C15H17N3O
Molecular weight
255.321000
Exact mass
255.137162
XLogP
1.7823
TPSA
37.2700
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Ki unknown 589.00000000 nM
1 activity record(s) imported
InChIKey
BJLWOLJWHSDWAY-UHFFFAOYSA-N
SMILES
CN(C)Cc1ccc2c(c1)CNC(=O)c1cccn1-2
Aliases
BDBM50297843 (preferred) 8-((dimethylamino)methyl)-5,6-dihydro-4H-benzo[f]pyrrolo[1,2-a][1,4]diazepin-4-one (source_name) BDBM50297843 (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:BDBM50297843 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50297843 Open - 10.1016/j.bmcl.2009.06.016 PMID: 19553114
PubChem CID45272031 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)Cc1ccc2c(c1)CNC(=O)c1cccn1-2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051355/BDB051355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051355/BDB051355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051355/BDB051355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051355/BDB051355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051355/BDB051355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50297843 Ki 589 nM Moderate DOI: 10.1016/j.bmcl.2009.06.016
PMID: 19553114 		1