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BDBM581811

E3L028835
Internal ID: BDB028835
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028835/BDB028835.sdf
Basic Properties
Compound ID
E3L028835
Internal ID
BDB028835
Molecular formula
C13H15N3O3S
Molecular weight
293.348000
Exact mass
293.083412
XLogP
0.6807
TPSA
79.3700
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
OCPMLTYESHDLPY-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1ccnc(SC2CCC(=O)NC2=O)c1
Aliases
BDBM581811 (preferred) 2-(2,6-dioxopiperidin-3-yl)sulfanyl-N,N-dimethylpyridine-4-carboxamide (source_name) BDBM581811 (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:BDBM581811 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581811 Open - 10.7270/Q24B3549
PubChem CID142623379 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1ccnc(SC2CCC(=O)NC2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028835/BDB028835.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028835/BDB028835.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028835/BDB028835.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028835/BDB028835.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028835/BDB028835.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581811 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1