< Back to small molecule database

BDBM654023

E3L032802
Internal ID: BDB032802
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032802/BDB032802.sdf
Basic Properties
Compound ID
E3L032802
Internal ID
BDB032802
Molecular formula
C23H22FN3O5
Molecular weight
439.443000
Exact mass
439.154349
XLogP
2.9522
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
HXUHSJGKEFGEDN-UHFFFAOYSA-N
SMILES
Cc1cc(C)c(F)c(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1
Aliases
BDBM654023 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2-fluoro-3,5-dimethylphenyl)carbamate (source_name) BDBM654023 (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:BDBM654023 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM654023 Open - 10.7270/Q2ZW1R6F
PubChem CID164584293 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)c(F)c(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032802/BDB032802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032802/BDB032802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032802/BDB032802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032802/BDB032802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032802/BDB032802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM654023 IC50 <500 nM Uncertain DOI: 10.7270/Q2ZW1R6F 1