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BDBM765867

E3L040780
Internal ID: BDB040780
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040780/BDB040780.sdf
Basic Properties
Compound ID
E3L040780
Internal ID
BDB040780
Molecular formula
C23H18F2N6O3
Molecular weight
464.432000
Exact mass
464.140845
XLogP
2.7074
TPSA
124.1500
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 5
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
MPJRTXDZVYSLHR-UHFFFAOYSA-N
SMILES
N#Cc1ccc(-c2nnc(NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)o2)cc1
Aliases
BDBM765867 (preferred) 4-[5-[[1-[4-(2,6-Dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]amino]-1,3,4-oxadiazol-2-yl]benzonitrile (source_name) BDBM765867 (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:BDBM765867 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765867 Open - 10.7270/Q2DJ5MDK
PubChem CID171540918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(-c2nnc(NC3CN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040780/BDB040780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040780/BDB040780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040780/BDB040780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040780/BDB040780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040780/BDB040780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765867 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1