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BDBM654022

E3L032801
Internal ID: BDB032801
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032801/BDB032801.sdf
Basic Properties
Compound ID
E3L032801
Internal ID
BDB032801
Molecular formula
C23H20F3N3O6
Molecular weight
491.422000
Exact mass
491.130420
XLogP
3.6559
TPSA
114.0400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 1700.00000000 nM
1 activity record(s) imported
InChIKey
VNHCOEOQWCOOGK-UHFFFAOYSA-N
SMILES
CC(OC(=O)Nc1cccc(OC(F)(F)F)c1)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
Aliases
BDBM654022 (preferred) 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]ethyl N-[3-(trifluoromethoxy)phenyl]carbamate (source_name) BDBM654022 (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:BDBM654022 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM654022 Open - 10.7270/Q2ZW1R6F
PubChem CID164584139 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(OC(=O)Nc1cccc(OC(F)(F)F)c1)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032801/BDB032801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032801/BDB032801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032801/BDB032801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032801/BDB032801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032801/BDB032801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM654022 IC50 >1700 nM Low DOI: 10.7270/Q2ZW1R6F 1