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4-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenol

E3L057228
Internal ID: BDB057228
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB057228/BDB057228.sdf
Basic Properties
Compound ID
E3L057228
Internal ID
BDB057228
Molecular formula
C11H10N2OS
Molecular weight
218.281000
Exact mass
218.051384
XLogP
2.3614
TPSA
38.0500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
15 / 3
Activity summary
Ki > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
ZAKNXVYBQHMJDW-UHFFFAOYSA-N
SMILES
Oc1ccc(-c2cn3c(n2)SCC3)cc1
Aliases
BDBM50465562 (preferred) 4-(2,3-Dihydroimidazo[2,1-b][1,3]thiazol-6-yl)phenol (source_name) BDBM50465562 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50465562 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465562 Open - 10.1021/acs.jmedchem.8b00375 PMID: 29889518
PubChem CID700755 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc(-c2cn3c(n2)SCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057228/BDB057228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057228/BDB057228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057228/BDB057228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057228/BDB057228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057228/BDB057228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50465562 Ki >1000000 nM Low DOI: 10.1021/acs.jmedchem.8b00375
PMID: 29889518 		1