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BDBM616159

E3L030642
Internal ID: BDB030642
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB030642/BDB030642.sdf
Basic Properties
Compound ID
E3L030642
Internal ID
BDB030642
Molecular formula
C16H12N4O5S
Molecular weight
372.362000
Exact mass
372.052840
XLogP
1.1905
TPSA
125.3700
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
Kd > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
KKCJHXASUNDBBB-MRXNPFEDSA-N
SMILES
C[C@@]1(N2C(=O)c3ccc(-c4n[nH]c(=S)o4)cc3C2=O)CCC(=O)NC1=O
Aliases
BDBM616159 (preferred) (R)-2-(3-methyl-2,6-dioxopiperidin-3-yl)-5-(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl) isoindoline-1,3-dione (source_name) BDBM616159 (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:BDBM616159 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM616159 Open - 10.7270/Q2XD15TB
PubChem CID166923667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@]1(N2C(=O)c3ccc(-c4n[nH]c(=S)o4)cc3C2=O)CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB030642/BDB030642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB030642/BDB030642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB030642/BDB030642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB030642/BDB030642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB030642/BDB030642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM616159 Kd >1000000 nM Low DOI: 10.7270/Q2XD15TB 1