< Back to small molecule database

BDBM765897

E3L040810
Internal ID: BDB040810
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040810/BDB040810.sdf
Basic Properties
Compound ID
E3L040810
Internal ID
BDB040810
Molecular formula
C29H27F5N4O6
Molecular weight
622.547000
Exact mass
622.185076
XLogP
3.8841
TPSA
117.2800
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
44 / 7
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
UFRQJHZTZRNBRH-UHFFFAOYSA-N
SMILES
CN(C(=O)C12CC(OC(=O)NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)(C1)C2)c1ccc(OC(F)(F)F)cc1
Aliases
BDBM765897 (preferred) [3-[methyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-1-bicyclo[1.1.1]pentanyl] N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765897 (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:BDBM765897 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765897 Open - 10.7270/Q2DJ5MDK
PubChem CID171541231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)C12CC(OC(=O)NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)(C1)C2)c1ccc(OC(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040810/BDB040810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040810/BDB040810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040810/BDB040810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040810/BDB040810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040810/BDB040810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765897 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1