< Back to small molecule database

BDBM730437

E3L036418
Internal ID: BDB036418
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036418/BDB036418.sdf
Basic Properties
Compound ID
E3L036418
Internal ID
BDB036418
Molecular formula
C22H20FN3O4
Molecular weight
409.417000
Exact mass
409.143784
XLogP
1.8251
TPSA
95.5800
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
LQIGOWHBXVRGPO-UHFFFAOYSA-N
SMILES
Cc1ccc(F)cc1C(=O)NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM730437 (preferred) N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]methyl]-5-fluoro-2-methylbenzamide (source_name) BDBM730437 (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:BDBM730437 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM730437 Open - 10.7270/Q2794978
PubChem CID176511252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(F)cc1C(=O)NCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036418/BDB036418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036418/BDB036418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036418/BDB036418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036418/BDB036418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036418/BDB036418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM730437 IC50 5500 nM Low DOI: 10.7270/Q2794978 1