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BDBM50249335

E3L049851
Internal ID: BDB049851
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049851/BDB049851.sdf
Basic Properties
Compound ID
E3L049851
Internal ID
BDB049851
Molecular formula
C21H18N2O2S
Molecular weight
362.454000
Exact mass
362.108899
XLogP
4.5759
TPSA
51.1000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 1560.00000000 nM
1 activity record(s) imported
InChIKey
MYKFZJGEVOKMED-ODLFYWEKSA-N
SMILES
CCc1ccc(Cn2cc(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1
Aliases
BDBM50249335 (preferred) (5Z)-5-[[1-[(4-ethylphenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (source_name) BDBM50249335 (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:BDBM50249335 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50249335 Open - 10.1016/j.bmcl.2017.04.038 PMID: 28438542
PubChem CID137636259 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(Cn2cc(/C=C3\SC(=O)NC3=O)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049851/BDB049851.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049851/BDB049851.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049851/BDB049851.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049851/BDB049851.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049851/BDB049851.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50249335 IC50 1560 nM Low DOI: 10.1016/j.bmcl.2017.04.038
PMID: 28438542 		1