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BDBM581787

E3L028817
Internal ID: BDB028817
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028817/BDB028817.sdf
Basic Properties
Compound ID
E3L028817
Internal ID
BDB028817
Molecular formula
C11H10N2O4S
Molecular weight
266.278000
Exact mass
266.036128
XLogP
0.6771
TPSA
96.3600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
18 / 2
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
WBHUIPFRXLCPJP-UHFFFAOYSA-N
SMILES
O=C1CCC(Sc2cc(C(=O)O)ccn2)C(=O)N1
Aliases
BDBM581787 (preferred) 2-(2,6-Dioxopiperidin-3-yl)sulfanylpyridine-4-carboxylic acid (source_name) BDBM581787 (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:BDBM581787 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581787 Open - 10.7270/Q24B3549
PubChem CID142623476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Sc2cc(C(=O)O)ccn2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028817/BDB028817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028817/BDB028817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028817/BDB028817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028817/BDB028817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028817/BDB028817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581787 IC50 5500 nM Low DOI: 10.7270/Q24B3549 1