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BDBM293924

E3L013252
Internal ID: BDB013252
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB013252/BDB013252.sdf
Basic Properties
Compound ID
E3L013252
Internal ID
BDB013252
Molecular formula
C19H17N5O
Molecular weight
331.379000
Exact mass
331.143310
XLogP
2.2889
TPSA
64.5900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 59.00000000 nM
1 activity record(s) imported
InChIKey
YCYBDAIMDDNGBM-UHFFFAOYSA-N
SMILES
O=c1[nH]nc2c3c(cccc13)N=C1CN(Cc3ccccc3)CCN12
Aliases
BDBM293924 (preferred) 5-Benzyl-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) BDBM293924 (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:BDBM293924 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM293924 Open - 10.7270/Q29C70G4
PubChem CID134405433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]nc2c3c(cccc13)N=C1CN(Cc3ccccc3)CCN12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013252/BDB013252.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013252/BDB013252.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013252/BDB013252.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013252/BDB013252.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013252/BDB013252.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM293924 IC50 59 nM High DOI: 10.7270/Q29C70G4 1