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US20240246935, Example 55

E3L034195
Internal ID: BDB034195
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034195/BDB034195.sdf
Basic Properties
Compound ID
E3L034195
Internal ID
BDB034195
Molecular formula
C28H31N3O4
Molecular weight
473.573000
Exact mass
473.231456
XLogP
3.5846
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
EC50 unknown 158.00000000 nM
1 activity record(s) imported
InChIKey
KODSUWFQBIOQCO-CZKABKHRSA-N
SMILES
O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@@H]4N4CCC4c4ccccc4)ccc3C2=O)C(=O)N1
Aliases
BDBM686476 (preferred) US20240246935, Example 55 (source_name) BDBM686476 (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:BDBM686476 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM686476 Open - 10.7270/Q2V410J9
PubChem CID166469120 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]4N4CCC4c4ccccc4)ccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034195/BDB034195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034195/BDB034195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034195/BDB034195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034195/BDB034195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034195/BDB034195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM686476 EC50 158 nM Moderate DOI: 10.7270/Q2V410J9 1