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BDBM654008

E3L032787
Internal ID: BDB032787
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032787/BDB032787.sdf
Basic Properties
Compound ID
E3L032787
Internal ID
BDB032787
Molecular formula
C28H29F3N4O8
Molecular weight
606.554000
Exact mass
606.193749
XLogP
2.8059
TPSA
135.7400
HBA / HBD
9 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
MRDTUBDYVVAAEV-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(COC(=O)Nc4cc(OCCN5CCOCC5)cc(OC(F)(F)F)c4)cc3C2=O)C(=O)N1
Aliases
BDBM654008 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamate (source_name) BDBM654008 (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:BDBM654008 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM654008 Open - 10.7270/Q2ZW1R6F
PubChem CID164584142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3ccc(COC(=O)Nc4cc(OCCN5CCOCC5)cc(OC(F)(F)F)c4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032787/BDB032787.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032787/BDB032787.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032787/BDB032787.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032787/BDB032787.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032787/BDB032787.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM654008 IC50 800 nM Moderate DOI: 10.7270/Q2ZW1R6F 1