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BDBM293925

E3L013253
Internal ID: BDB013253
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB013253/BDB013253.sdf
Basic Properties
Compound ID
E3L013253
Internal ID
BDB013253
Molecular formula
C17H19N5O
Molecular weight
309.373000
Exact mass
309.158960
XLogP
2.0549
TPSA
64.5900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
VUZVSXKVIPVGLB-UHFFFAOYSA-N
SMILES
C=C(C)CCN1CCN2C(=Nc3cccc4c(=O)[nH]nc2c34)C1
Aliases
BDBM293925 (preferred) 5-(3-Methylbut-3-enyl)-2,5,8,15,16-pentazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),7,9,11,13(17)-pentaen-14-one (source_name) BDBM293925 (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:BDBM293925 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM293925 Open - 10.7270/Q29C70G4
PubChem CID134405430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C)CCN1CCN2C(=Nc3cccc4c(=O)[nH]nc2c34)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013253/BDB013253.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013253/BDB013253.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013253/BDB013253.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013253/BDB013253.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013253/BDB013253.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM293925 IC50 39 nM High DOI: 10.7270/Q29C70G4 1