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BDBM50255359

E3L050020
Internal ID: BDB050020
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050020/BDB050020.sdf
Basic Properties
Compound ID
E3L050020
Internal ID
BDB050020
Molecular formula
C10H9N3O
Molecular weight
187.202000
Exact mass
187.074562
XLogP
0.7797
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
14 / 3
Activity summary
IC50 unknown 299.00000000 nM
1 activity record(s) imported
InChIKey
OCWIBGIXQMKKSP-UHFFFAOYSA-N
SMILES
O=C1NCCn2cnc3cccc1c32
Aliases
BDBM50255359 (preferred) 1,3,10-Triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (source_name) BDBM50255359 (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:BDBM50255359 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255359 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID20779872 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NCCn2cnc3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050020/BDB050020.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050020/BDB050020.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050020/BDB050020.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050020/BDB050020.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050020/BDB050020.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255359 IC50 299 nM Moderate DOI: 10.1021/jm800902t
PMID: 19125579 		1