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BDBM765841

E3L040754
Internal ID: BDB040754
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040754/BDB040754.sdf
Basic Properties
Compound ID
E3L040754
Internal ID
BDB040754
Molecular formula
C23H29F2N3O4
Molecular weight
449.498000
Exact mass
449.212613
XLogP
3.0820
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
Ki unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
LDASKYZEBXOOQS-UHFFFAOYSA-N
SMILES
CC(C)C1CC(COC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)C1
Aliases
BDBM765841 (preferred) (3-propan-2-ylcyclobutyl)methyl N-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamate (source_name) BDBM765841 (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:BDBM765841 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765841 Open - 10.7270/Q2DJ5MDK
PubChem CID171541295 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C1CC(COC(=O)NC2CN(c3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040754/BDB040754.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040754/BDB040754.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040754/BDB040754.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040754/BDB040754.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040754/BDB040754.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765841 Ki 550 nM Moderate DOI: 10.7270/Q2DJ5MDK 1