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BDBM581810

E3L028834
Internal ID: BDB028834
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028834/BDB028834.sdf
Basic Properties
Compound ID
E3L028834
Internal ID
BDB028834
Molecular formula
C12H13N3O3S
Molecular weight
279.321000
Exact mass
279.067762
XLogP
0.3385
TPSA
88.1600
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
MZROUBHSVZRAMC-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccnc(SC2CCC(=O)NC2=O)c1
Aliases
BDBM581810 (preferred) 2-(2,6-dioxopiperidin-3-yl)sulfanyl-N-methylpyridine-4-carboxamide (source_name) BDBM581810 (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:BDBM581810 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581810 Open - 10.7270/Q24B3549
PubChem CID142623452 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccnc(SC2CCC(=O)NC2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028834/BDB028834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028834/BDB028834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028834/BDB028834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028834/BDB028834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028834/BDB028834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581810 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1