< Back to small molecule database

BDBM765840

E3L040753
Internal ID: BDB040753
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040753/BDB040753.sdf
Basic Properties
Compound ID
E3L040753
Internal ID
BDB040753
Molecular formula
C24H29F2N3O4
Molecular weight
461.509000
Exact mass
461.212613
XLogP
3.5127
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
UQOVYTXLTOPUMV-UHFFFAOYSA-N
SMILES
O=C1CCC(c2c(F)cc(N3CC(NC(=O)OC4CC5(CCCCC5)C4)C3)cc2F)C(=O)N1
Aliases
BDBM765840 (preferred) spiro[3.5]nonan-2-yl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765840 (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:BDBM765840 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765840 Open - 10.7270/Q2DJ5MDK
PubChem CID171540983 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)OC4CC5(CCCCC5)C4)C3)cc2F)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040753/BDB040753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040753/BDB040753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040753/BDB040753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040753/BDB040753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040753/BDB040753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765840 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1