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BDBM765838

E3L040751
Internal ID: BDB040751
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040751/BDB040751.sdf
Basic Properties
Compound ID
E3L040751
Internal ID
BDB040751
Molecular formula
C23H29F2N3O4
Molecular weight
449.498000
Exact mass
449.212613
XLogP
3.2261
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
QRYAIBPBUSOVBB-UHFFFAOYSA-N
SMILES
CC(C)(CCOC(=O)NC1CN(c2cc(F)c(C3CCC(=O)NC3=O)c(F)c2)C1)C1CC1
Aliases
BDBM765838 (preferred) (3-cyclopropyl-3-methylbutyl) N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765838 (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:BDBM765838 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765838 Open - 10.7270/Q2DJ5MDK
PubChem CID171541328 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CCOC(=O)NC1CN(c2cc(F)c(C3CCC(=O)NC3=O)c(F)c2)C1)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040751/BDB040751.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040751/BDB040751.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040751/BDB040751.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040751/BDB040751.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040751/BDB040751.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765838 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1