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BDBM765863

E3L040776
Internal ID: BDB040776
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040776/BDB040776.sdf
Basic Properties
Compound ID
E3L040776
Internal ID
BDB040776
Molecular formula
C24H28ClN5O4
Molecular weight
485.972000
Exact mass
485.182982
XLogP
3.6002
TPSA
109.5900
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 6
Activity summary
Ki unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
CHWHEPSLPVWMNC-UHFFFAOYSA-N
SMILES
COc1c(N2CC(Nc3nnc(C4CC5(CCC5)C4)o3)C2)ccc(C2CCC(=O)NC2=O)c1Cl
Aliases
BDBM765863 (preferred) 3-[2-Chloro-3-methoxy-4-[3-[(5-spiro[3.3]heptan-2-yl-1,3,4-oxadiazol-2-yl)amino]azetidin-1-yl]phenyl]piperidine-2,6-dione (source_name) BDBM765863 (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:BDBM765863 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765863 Open - 10.7270/Q2DJ5MDK
PubChem CID171540887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(N2CC(Nc3nnc(C4CC5(CCC5)C4)o3)C2)ccc(C2CCC(=O)NC2=O)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040776/BDB040776.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040776/BDB040776.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040776/BDB040776.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040776/BDB040776.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040776/BDB040776.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765863 Ki 550 nM Moderate DOI: 10.7270/Q2DJ5MDK 1