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BDBM653936

E3L032715
Internal ID: BDB032715
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032715/BDB032715.sdf
Basic Properties
Compound ID
E3L032715
Internal ID
BDB032715
Molecular formula
C28H29F3N4O7
Molecular weight
590.555000
Exact mass
590.198834
XLogP
3.2355
TPSA
126.5100
HBA / HBD
8 / 2
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
IC50 > 1700.00000000 nM
1 activity record(s) imported
InChIKey
YDLUGQXGXGXYAE-UHFFFAOYSA-N
SMILES
Cc1c(CN2CCOCC2)cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OC(F)(F)F
Aliases
BDBM653936 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl]carbamate (source_name) BDBM653936 (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:BDBM653936 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653936 Open - 10.7270/Q2ZW1R6F
PubChem CID164583927 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(CN2CCOCC2)cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1OC(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032715/BDB032715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032715/BDB032715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032715/BDB032715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032715/BDB032715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032715/BDB032715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653936 IC50 >1700 nM Low DOI: 10.7270/Q2ZW1R6F 1