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Dimethyl Sulfoxide

E3L044558
Internal ID: BDB044558
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB044558/BDB044558.sdf
Basic Properties
Compound ID
E3L044558
Internal ID
BDB044558
Molecular formula
C2H6OS
Molecular weight
78.136000
Exact mass
78.013936
XLogP
-0.0053
TPSA
23.0600
HBA / HBD
1 / 0
Rotatable bonds
0
Heavy atoms / rings
4 / 0
Activity summary
Ki unknown 137000.00000000 nM
3 activity record(s) imported
InChIKey
IAZDPXIOMUYVGZ-UHFFFAOYSA-N
SMILES
C[S+](C)[O-]
Aliases
BDBM50026472 (preferred) Dimethyl Sulfoxide (source_name) BDBM50026472 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50026472 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50026472 Open - 10.1021/acsmedchemlett.0c00440 PMID: 33488967
PubChem CID679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[S+](C)[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044558/BDB044558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044558/BDB044558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044558/BDB044558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044558/BDB044558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044558/BDB044558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50026472 IC50 264000 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50026472 Ki 137000 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50026472 Ki 137000000 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1