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US20240246935, Example 79

E3L034216
Internal ID: BDB034216
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034216/BDB034216.sdf
Basic Properties
Compound ID
E3L034216
Internal ID
BDB034216
Molecular formula
C30H35N3O4
Molecular weight
501.627000
Exact mass
501.262757
XLogP
4.0172
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
37 / 6
Activity summary
EC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
XHCDFDXBDMNSNN-LLOGBAKRSA-N
SMILES
O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CCC(c5ccccc5)CC4)ccc3C2=O)C(=O)N1
Aliases
BDBM686500 (preferred) US20240246935, Example 79 (source_name) BDBM686500 (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:BDBM686500 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM686500 Open - 10.7270/Q2V410J9
PubChem CID166469230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CCC(c5ccccc5)CC4)ccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034216/BDB034216.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034216/BDB034216.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034216/BDB034216.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034216/BDB034216.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034216/BDB034216.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM686500 EC50 12 nM High DOI: 10.7270/Q2V410J9 1