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BDBM50255794

E3L050041
Internal ID: BDB050041
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050041/BDB050041.sdf
Basic Properties
Compound ID
E3L050041
Internal ID
BDB050041
Molecular formula
C21H21N3O3
Molecular weight
363.417000
Exact mass
363.158292
XLogP
2.7416
TPSA
73.2200
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 97.00000000 nM
1 activity record(s) imported
InChIKey
KQDWABVCWKXSHQ-UHFFFAOYSA-N
SMILES
CCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1
Aliases
BDBM50255794 (preferred) Ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate (source_name) BDBM50255794 (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:BDBM50255794 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255794 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID20779947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050041/BDB050041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050041/BDB050041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050041/BDB050041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050041/BDB050041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050041/BDB050041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255794 IC50 97 nM High DOI: 10.1021/jm800902t
PMID: 19125579 		1