< Back to small molecule database

BDBM765815

E3L040728
Internal ID: BDB040728
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040728/BDB040728.sdf
Basic Properties
Compound ID
E3L040728
Internal ID
BDB040728
Molecular formula
C21H24F2N4O6S
Molecular weight
498.508000
Exact mass
498.138462
XLogP
0.5762
TPSA
125.1200
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
UXMYEKMZHNQIAS-UHFFFAOYSA-N
SMILES
O=C1CCC(c2c(F)cc(N3CC(NC(=O)OC4CN(S(=O)(=O)C5CC5)C4)C3)cc2F)C(=O)N1
Aliases
BDBM765815 (preferred) (1-cyclopropylsulfonylazetidin-3-yl) N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765815 (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:BDBM765815 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765815 Open - 10.7270/Q2DJ5MDK
PubChem CID171540966 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(c2c(F)cc(N3CC(NC(=O)OC4CN(S(=O)(=O)C5CC5)C4)C3)cc2F)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040728/BDB040728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040728/BDB040728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040728/BDB040728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040728/BDB040728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040728/BDB040728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765815 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1