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BDBM50255357

E3L050018
Internal ID: BDB050018
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050018/BDB050018.sdf
Basic Properties
Compound ID
E3L050018
Internal ID
BDB050018
Molecular formula
C18H20N2O3S
Molecular weight
344.436000
Exact mass
344.119463
XLogP
3.6910
TPSA
60.4500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 9332.00000000 nM
1 activity record(s) imported
InChIKey
FUNCDLLJRBQKKA-BQYQJAHWSA-N
SMILES
COc1cc(/C=C/C(=O)Nc2nc3c(s2)CCCC3)cc(OC)c1
Aliases
BDBM50255357 (preferred) (E)-4-(3,5-Dimethoxyphenyl)-1-(4,5,6,7-tetrahydrobenzo[d]thiazol-2-ylamino)but-3-en-2-one (source_name) BDBM50255357 (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:BDBM50255357 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255357 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID25208414 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C=C/C(=O)Nc2nc3c(s2)CCCC3)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050018/BDB050018.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050018/BDB050018.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050018/BDB050018.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050018/BDB050018.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050018/BDB050018.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255357 IC50 9332 nM Low DOI: 10.1021/jm800902t
PMID: 19125579 		1