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BDBM765899

E3L040812
Internal ID: BDB040812
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040812/BDB040812.sdf
Basic Properties
Compound ID
E3L040812
Internal ID
BDB040812
Molecular formula
C21H23F2N5O3
Molecular weight
431.443000
Exact mass
431.176896
XLogP
2.5113
TPSA
100.3600
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 5
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
VBNPLTNBUWMUOU-UHFFFAOYSA-N
SMILES
O=C1CCC(c2c(F)cc(N3CC(Nc4nnc(CCC5CC5)o4)C3)cc2F)C(=O)N1
Aliases
BDBM765899 (preferred) 3-[4-[3-[[5-(2-Cyclopropylethyl)-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (source_name) BDBM765899 (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:BDBM765899 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765899 Open - 10.7270/Q2DJ5MDK
PubChem CID171540878 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(CCC5CC5)o4)C3)cc2F)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040812/BDB040812.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040812/BDB040812.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040812/BDB040812.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040812/BDB040812.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040812/BDB040812.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765899 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1