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BDBM765900

E3L040813
Internal ID: BDB040813
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040813/BDB040813.sdf
Basic Properties
Compound ID
E3L040813
Internal ID
BDB040813
Molecular formula
C21H18F2N6O3
Molecular weight
440.410000
Exact mass
440.140845
XLogP
2.2307
TPSA
113.2500
HBA / HBD
8 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
OKYOMTKKHAZWID-UHFFFAOYSA-N
SMILES
O=C1CCC(c2c(F)cc(N3CC(Nc4nnc(-c5cccnc5)o4)C3)cc2F)C(=O)N1
Aliases
BDBM765900 (preferred) 3-[2,6-Difluoro-4-[3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)amino]azetidin-1-yl]phenyl]piperidine-2,6-dione (source_name) BDBM765900 (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:BDBM765900 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765900 Open - 10.7270/Q2DJ5MDK
PubChem CID171540837 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(c2c(F)cc(N3CC(Nc4nnc(-c5cccnc5)o4)C3)cc2F)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040813/BDB040813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040813/BDB040813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040813/BDB040813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040813/BDB040813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040813/BDB040813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765900 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1