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BDBM765826

E3L040739
Internal ID: BDB040739
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040739/BDB040739.sdf
Basic Properties
Compound ID
E3L040739
Internal ID
BDB040739
Molecular formula
C24H31F2N3O4
Molecular weight
463.525000
Exact mass
463.228263
XLogP
3.6162
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
Ki < 100.00000000 nM
1 activity record(s) imported
InChIKey
RQBGEGLIAASJHO-UHFFFAOYSA-N
SMILES
CC1(C)CCC(COC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)CC1
Aliases
BDBM765826 (preferred) (4,4-dimethylcyclohexyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765826 (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:BDBM765826 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765826 Open - 10.7270/Q2DJ5MDK
PubChem CID171541109 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)CCC(COC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040739/BDB040739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040739/BDB040739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040739/BDB040739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040739/BDB040739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040739/BDB040739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765826 Ki <100 nM High DOI: 10.7270/Q2DJ5MDK 1