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US20240287037, Example 24

E3L034527
Internal ID: BDB034527
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034527/BDB034527.sdf
Basic Properties
Compound ID
E3L034527
Internal ID
BDB034527
Molecular formula
C25H30FN3O4
Molecular weight
455.530000
Exact mass
455.222035
XLogP
2.6185
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 6
Activity summary
EC50 unknown 49.00000000 nM
1 activity record(s) imported
InChIKey
GMXCJFQOYYTAIG-WMEOFMBSSA-N
SMILES
O=C1CCC(N2Cc3c(ccc(O[C@H]4CCCC[C@@H]4N4CC(C5CC5)C4)c3F)C2=O)C(=O)N1
Aliases
BDBM693810 (preferred) US20240287037, Example 24 (source_name) BDBM693810 (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:BDBM693810 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM693810 Open - 10.7270/Q26W9GFG
PubChem CID166470150 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(ccc(O[C@H]4CCCC[C@@H]4N4CC(C5CC5)C4)c3F)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034527/BDB034527.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034527/BDB034527.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034527/BDB034527.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034527/BDB034527.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034527/BDB034527.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM693810 EC50 49 nM High DOI: 10.7270/Q26W9GFG 1