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US20240287037, Example 15

E3L034519
Internal ID: BDB034519
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034519/BDB034519.sdf
Basic Properties
Compound ID
E3L034519
Internal ID
BDB034519
Molecular formula
C29H35F2N3O4
Molecular weight
527.612000
Exact mass
527.259563
XLogP
3.8949
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 8
Activity summary
EC50 unknown 6210.00000000 nM
1 activity record(s) imported
InChIKey
KDHFTQSPMAYMCQ-NLCPVOBASA-N
SMILES
O=C1NC(=O)C2(N3Cc4cc(O[C@H]5CCCC[C@@H]5N5CC(C6CCC(F)(F)CC6)C5)ccc4C3=O)CC1C2
Aliases
BDBM693801 (preferred) US20240287037, Example 15 (source_name) BDBM693801 (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:BDBM693801 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM693801 Open - 10.7270/Q26W9GFG
PubChem CID166470208 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C2(N3Cc4cc(O[C@H]5CCCC[C@@H]5N5CC(C6CCC(F)(F)CC6)C5)ccc4C3=O)CC1C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034519/BDB034519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034519/BDB034519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034519/BDB034519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034519/BDB034519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034519/BDB034519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM693801 EC50 6210 nM Low DOI: 10.7270/Q26W9GFG 1