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Dasabuvir

E3L060392
Internal ID: BDB060392
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB060392/BDB060392.sdf
Basic Properties
Compound ID
E3L060392
Internal ID
BDB060392
Molecular formula
C26H27N3O5S
Molecular weight
493.585000
Exact mass
493.167142
XLogP
4.0236
TPSA
110.2600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 4710.00000000 nM
2 activity record(s) imported
InChIKey
NBRBXGKOEOGLOI-UHFFFAOYSA-N
SMILES
COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
Aliases
BDBM50549803 (preferred) Dasabuvir (source_name) BDBM50549803 (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:BDBM50549803 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549803 Open - 10.1021/acsmedchemlett.0c00440 PMID: 33488967
PubChem CID56640146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060392/BDB060392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060392/BDB060392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060392/BDB060392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060392/BDB060392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060392/BDB060392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549803 IC50 15600 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549803 Ki 4710 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1