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BDBM765877

E3L040790
Internal ID: BDB040790
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040790/BDB040790.sdf
Basic Properties
Compound ID
E3L040790
Internal ID
BDB040790
Molecular formula
C23H26F2N6O2
Molecular weight
456.497000
Exact mass
456.208531
XLogP
2.8824
TPSA
92.1500
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
Ki unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
PPVZYJCELXHCLO-UHFFFAOYSA-N
SMILES
O=C1CCC(c2c(F)cc(N3CC(Nc4ncn(C5CC6(CCC6)C5)n4)C3)cc2F)C(=O)N1
Aliases
BDBM765877 (preferred) 3-[2,6-Difluoro-4-[3-[(1-spiro[3.3]heptan-2-yl-1,2,4-triazol-3-yl)amino]azetidin-1-yl]phenyl]piperidine-2,6-dione (source_name) BDBM765877 (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:BDBM765877 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765877 Open - 10.7270/Q2DJ5MDK
PubChem CID171541302 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(c2c(F)cc(N3CC(Nc4ncn(C5CC6(CCC6)C5)n4)C3)cc2F)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040790/BDB040790.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040790/BDB040790.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040790/BDB040790.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040790/BDB040790.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040790/BDB040790.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765877 Ki 550 nM Moderate DOI: 10.7270/Q2DJ5MDK 1