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BDBM653947

E3L032726
Internal ID: BDB032726
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032726/BDB032726.sdf
Basic Properties
Compound ID
E3L032726
Internal ID
BDB032726
Molecular formula
C24H24ClN3O5
Molecular weight
469.925000
Exact mass
469.140449
XLogP
3.7205
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 1700.00000000 nM
1 activity record(s) imported
InChIKey
UDBPPDPMIHALLQ-UHFFFAOYSA-N
SMILES
CCc1cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc(Cl)c1C
Aliases
BDBM653947 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(3-chloro-5-ethyl-4-methylphenyl)carbamate (source_name) BDBM653947 (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:BDBM653947 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653947 Open - 10.7270/Q2ZW1R6F
PubChem CID164584291 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc(Cl)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032726/BDB032726.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032726/BDB032726.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032726/BDB032726.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032726/BDB032726.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032726/BDB032726.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653947 IC50 >1700 nM Low DOI: 10.7270/Q2ZW1R6F 1