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BDBM765859

E3L040772
Internal ID: BDB040772
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040772/BDB040772.sdf
Basic Properties
Compound ID
E3L040772
Internal ID
BDB040772
Molecular formula
C24H30ClN5O5
Molecular weight
503.987000
Exact mass
503.193547
XLogP
1.9818
TPSA
111.2900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
XFVYKFNNYLYWJP-UHFFFAOYSA-N
SMILES
Cc1cc(N2CC(NC(=O)OC3CN(C(=O)N(C)C4CC4)C3)C2)cc(Cl)c1C1CCC(=O)NC1=O
Aliases
BDBM765859 (preferred) [1-[cyclopropyl(methyl)carbamoyl]azetidin-3-yl] N-[1-[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-methylphenyl]azetidin-3-yl]carbamate (source_name) BDBM765859 (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:BDBM765859 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM765859 Open - 10.7270/Q2DJ5MDK
PubChem CID171540879 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(N2CC(NC(=O)OC3CN(C(=O)N(C)C4CC4)C3)C2)cc(Cl)c1C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040772/BDB040772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040772/BDB040772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040772/BDB040772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040772/BDB040772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040772/BDB040772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM765859 Ki 550 nM Moderate DOI: 10.7270/Q2DJ5MDK 1