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BDBM50299081

E3L051404
Internal ID: BDB051404
Activity data available Local docking-ready structure
Dock with Q13233
Structure
/e3_file/ligand_db/generated/BDB051404/BDB051404.sdf
Basic Properties
Compound ID
E3L051404
Internal ID
BDB051404
Molecular formula
C20H16O3S
Molecular weight
336.412000
Exact mass
336.082015
XLogP
5.4056
TPSA
49.3400
HBA / HBD
3 / 0
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
WAODYHWCESZZOF-DEOSSOPVSA-N
SMILES
Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1
Aliases
BDBM50299081 (preferred) (S)-5-(5-methylfuran-2-yl)-3-(4-(methylsulfinyl)phenyl)benzofuran (source_name) BDBM50299081 (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:BDBM50299081 medium
; target=Mitogen-activated protein kinase kinase kinase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299081 Open - 10.1021/jm900647e PMID: 19775160
PubChem CID45482700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2ccc3occ(-c4ccc([S@+](C)[O-])cc4)c3c2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051404/BDB051404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051404/BDB051404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051404/BDB051404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051404/BDB051404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051404/BDB051404.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:BDBM50299081 IC50 >10000 nM Low DOI: 10.1021/jm900647e
PMID: 19775160 		1