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BDBM765862

E3L040775
Internal ID: BDB040775
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040775/BDB040775.sdf
Basic Properties
Compound ID
E3L040775
Internal ID
BDB040775
Molecular formula
C24H21F4N5O5
Molecular weight
535.454000
Exact mass
535.147882
XLogP
3.6038
TPSA
118.8200
HBA / HBD
9 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
Ki unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
WRRAGYRMLASCAJ-UHFFFAOYSA-N
SMILES
COc1c(N2CC(Nc3nnc(-c4ccc(OC(F)(F)F)cc4)o3)C2)ccc(C2CCC(=O)NC2=O)c1F
Aliases
BDBM765862 (preferred) 3-[2-Fluoro-3-methoxy-4-[3-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]amino]azetidin-1-yl]phenyl]piperidine-2,6-dione (source_name) BDBM765862 (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:BDBM765862 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765862 Open - 10.7270/Q2DJ5MDK
PubChem CID171541347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(N2CC(Nc3nnc(-c4ccc(OC(F)(F)F)cc4)o3)C2)ccc(C2CCC(=O)NC2=O)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040775/BDB040775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040775/BDB040775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040775/BDB040775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040775/BDB040775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040775/BDB040775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765862 Ki 550 nM Moderate DOI: 10.7270/Q2DJ5MDK 1