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BDBM50255358

E3L050019
Internal ID: BDB050019
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050019/BDB050019.sdf
Basic Properties
Compound ID
E3L050019
Internal ID
BDB050019
Molecular formula
C22H21N3O2S
Molecular weight
391.496000
Exact mass
391.135448
XLogP
5.8394
TPSA
59.5000
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
BQOKRGNGLBKKAI-ZMOGYAJESA-N
SMILES
CCOc1ccc(-c2csc(/N=C/c3c[nH]c4ccccc34)n2)c(OCC)c1
Aliases
BDBM50255358 (preferred) (E)-N-((1H-Indol-3-yl)methylene)-4-(2,4-diethoxyphenyl)thiazol-2-amine (source_name) BDBM50255358 (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:BDBM50255358 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255358 Open - 10.1021/jm800902t PMID: 19125579
PubChem CID135931723 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(-c2csc(/N=C/c3c[nH]c4ccccc34)n2)c(OCC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050019/BDB050019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050019/BDB050019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050019/BDB050019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050019/BDB050019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050019/BDB050019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255358 IC50 240 nM Moderate DOI: 10.1021/jm800902t
PMID: 19125579 		1