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US12172992, Example 15

E3L033538
Internal ID: BDB033538
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB033538/BDB033538.sdf
Basic Properties
Compound ID
E3L033538
Internal ID
BDB033538
Molecular formula
C43H51N11O5
Molecular weight
801.953000
Exact mass
801.407464
XLogP
5.5881
TPSA
183.8400
HBA / HBD
13 / 3
Rotatable bonds
13
Heavy atoms / rings
59 / 7
Activity summary
IC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
HWIOHEPNEVRULC-LHXZUMEBSA-N
SMILES
COC[C@H]1CN(CCc2ccc(N3CCC(=O)NC3=O)cc2)CCN1c1ccc(Nc2cc(-c3ccc([C@@H](C)NC(=O)c4nc(C(C)(C)C)no4)c(C)c3)ncn2)nc1
Aliases
BDBM662961 (preferred) US12172992, Example 15 (source_name) BDBM662961 (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:BDBM662961 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662961 Open - 10.7270/Q22N573X; 10.7270/Q27W6HGH
PubChem CID169081308 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@H]1CN(CCc2ccc(N3CCC(=O)NC3=O)cc2)CCN1c1ccc(Nc2cc(-c3ccc([C@@H](C)NC(=O)c4nc(C(C)(C)C)no4)c(C)c3)ncn2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033538/BDB033538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033538/BDB033538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033538/BDB033538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033538/BDB033538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033538/BDB033538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM662961 IC50 >10000 nM Low DOI: 10.7270/Q22N573X 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM662961 IC50 >10000 nM Low DOI: 10.7270/Q27W6HGH 1