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BDBM765911

E3L040824
Internal ID: BDB040824
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040824/BDB040824.sdf
Basic Properties
Compound ID
E3L040824
Internal ID
BDB040824
Molecular formula
C23H25F2N5O4
Molecular weight
473.480000
Exact mass
473.187461
XLogP
2.3777
TPSA
109.5900
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 7
Activity summary
Ki unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
OVHMMMSSADKXJT-RCWBWRNKSA-N
SMILES
COC12CC(c3nnc(N[C@H]4CN(c5cc(F)c(C6CCC(=O)NC6=O)c(F)c5)[C@@H]4C)o3)(C1)C2
Aliases
BDBM765911 (preferred) 3-[2,6-difluoro-4-[(2R,3S)-3-[[5-(3-methoxy-1-bicyclo[1.1.1]pentanyl)-1,3,4-oxadiazol-2-yl]amino]-2-methylazetidin-1-yl]phenyl]piperidine-2,6-dione (source_name) BDBM765911 (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:BDBM765911 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765911 Open - 10.7270/Q2DJ5MDK
PubChem CID171541248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC12CC(c3nnc(N[C@H]4CN(c5cc(F)c(C6CCC(=O)NC6=O)c(F)c5)[C@@H]4C)o3)(C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040824/BDB040824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040824/BDB040824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040824/BDB040824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040824/BDB040824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040824/BDB040824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765911 Ki 550 nM Moderate DOI: 10.7270/Q2DJ5MDK 1