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BDBM654029

E3L032808
Internal ID: BDB032808
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032808/BDB032808.sdf
Basic Properties
Compound ID
E3L032808
Internal ID
BDB032808
Molecular formula
C23H20F3N3O6
Molecular weight
491.422000
Exact mass
491.130420
XLogP
3.4033
TPSA
114.0400
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
HIKATBJJSDHHEY-UHFFFAOYSA-N
SMILES
Cc1ccc(OC(F)(F)F)cc1NC(=O)OCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
Aliases
BDBM654029 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[2-methyl-5-(trifluoromethoxy)phenyl]carbamate (source_name) BDBM654029 (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:BDBM654029 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM654029 Open - 10.7270/Q2ZW1R6F
PubChem CID164584159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(OC(F)(F)F)cc1NC(=O)OCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032808/BDB032808.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032808/BDB032808.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032808/BDB032808.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032808/BDB032808.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032808/BDB032808.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM654029 IC50 800 nM Moderate DOI: 10.7270/Q2ZW1R6F 1