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BDBM50052428

E3L044957
Internal ID: BDB044957
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB044957/BDB044957.sdf
Basic Properties
Compound ID
E3L044957
Internal ID
BDB044957
Molecular formula
C13H6F4N2O4
Molecular weight
330.193000
Exact mass
330.026370
XLogP
0.6442
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 6080.00000000 nM
1 activity record(s) imported
InChIKey
PIJMHCCGPUSELZ-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)C(=O)N1
Aliases
BDBM50052428 (preferred) 2-(2,6-dioxopiperidin-3-yl)-4,5,6,7-tetrafluoro-2,3-dihydro-1H-isoindole-1,3-dione (source_name) BDBM50052428 (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:BDBM50052428 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50052428 Open - 10.7270/Q20K2F7R PMID: 38917956
PubChem CID467265 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3c(F)c(F)c(F)c(F)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044957/BDB044957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044957/BDB044957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044957/BDB044957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044957/BDB044957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044957/BDB044957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50052428 Ki 6080 nM Low DOI: 10.7270/Q20K2F7R
PMID: 38917956 		1