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BDBM730440

E3L036421
Internal ID: BDB036421
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036421/BDB036421.sdf
Basic Properties
Compound ID
E3L036421
Internal ID
BDB036421
Molecular formula
C22H16ClF4N3O4
Molecular weight
497.832000
Exact mass
497.076547
XLogP
3.1889
TPSA
95.5800
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 4
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
KYQWSRIFEGVWAX-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(CNC(=O)c4cc(C(F)(F)F)cc(Cl)c4F)cccc3C2=O)C(=O)N1
Aliases
BDBM730440 (preferred) 3-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide (source_name) BDBM730440 (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:BDBM730440 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730440 Open - 10.7270/Q2794978
PubChem CID176511255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(CNC(=O)c4cc(C(F)(F)F)cc(Cl)c4F)cccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036421/BDB036421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036421/BDB036421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036421/BDB036421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036421/BDB036421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036421/BDB036421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM730440 IC50 <1000 nM Uncertain DOI: 10.7270/Q2794978 1