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US20240246935, Example 82

E3L034219
Internal ID: BDB034219
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034219/BDB034219.sdf
Basic Properties
Compound ID
E3L034219
Internal ID
BDB034219
Molecular formula
C28H28ClN3O4
Molecular weight
506.002000
Exact mass
505.176834
XLogP
3.5003
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 8
Activity summary
EC50 unknown 921.00000000 nM
1 activity record(s) imported
InChIKey
FMWPHIIDMRKFRP-VPBDZVEJSA-N
SMILES
O=C1NC(=O)C2(N3Cc4cc(O[C@H]5CCC[C@@H]5N5CC(c6ccccc6Cl)C5)ccc4C3=O)CC1C2
Aliases
BDBM686503 (preferred) US20240246935, Example 82 (source_name) BDBM686503 (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:BDBM686503 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM686503 Open - 10.7270/Q2V410J9
PubChem CID167306891 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]5CCC[C@@H]5N5CC(c6ccccc6Cl)C5)ccc4C3=O)CC1C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034219/BDB034219.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034219/BDB034219.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034219/BDB034219.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034219/BDB034219.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034219/BDB034219.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM686503 EC50 921 nM Moderate DOI: 10.7270/Q2V410J9 1