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BDBM50255355

E3L050016
Internal ID: BDB050016
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050016/BDB050016.sdf
Basic Properties
Compound ID
E3L050016
Internal ID
BDB050016
Molecular formula
C20H18N2O3S
Molecular weight
366.442000
Exact mass
366.103813
XLogP
4.4792
TPSA
60.4500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 4533.00000000 nM
1 activity record(s) imported
InChIKey
BWBYUECOZPJPMH-CMDGGOBGSA-N
SMILES
COc1cc(/C=C/C(=O)Nc2nc(-c3ccccc3)cs2)cc(OC)c1
Aliases
BDBM50255355 (preferred) (E)-3-(3,5-Dimethoxyphenyl)-N-(4-phenylthiazol-2-yl)acrylamide (source_name) BDBM50255355 (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:BDBM50255355 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255355 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID25208412 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C=C/C(=O)Nc2nc(-c3ccccc3)cs2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050016/BDB050016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050016/BDB050016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050016/BDB050016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050016/BDB050016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050016/BDB050016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255355 IC50 4533 nM Low DOI: 10.1021/jm800902t
PMID: 19125579 		1