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BDBM50299083

E3L051405
Internal ID: BDB051405
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB051405/BDB051405.sdf
Basic Properties
Compound ID
E3L051405
Internal ID
BDB051405
Molecular formula
C21H18O3S
Molecular weight
350.439000
Exact mass
350.097665
XLogP
5.7957
TPSA
49.3400
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
NCGGCRHITOMNJS-VWLOTQADSA-N
SMILES
CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1
Aliases
BDBM50299083 (preferred) (S)-3-(4-(ethylsulfinyl)phenyl)-5-(5-methylfuran-2-yl)benzofuran (source_name) BDBM50299083 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13233 MAP3K1;MAPKKK1;MEKK;MEKK1
Mitogen-activated protein kinase kinase kinase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50299083 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299083 Open - 10.1021/jm900647e PMID: 19775160
PubChem CID45482750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[S@+]([O-])c1ccc(-c2coc3ccc(-c4ccc(C)o4)cc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051405/BDB051405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051405/BDB051405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051405/BDB051405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051405/BDB051405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051405/BDB051405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Mitogen-activated protein kinase kinase kinase 1
Q13233
E3 ligase component 		BindingDB:BDBM50299083 IC50 >10000 nM Low DOI: 10.1021/jm900647e
PMID: 19775160 		1