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US12172992, Example 17

E3L033540
Internal ID: BDB033540
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB033540/BDB033540.sdf
Basic Properties
Compound ID
E3L033540
Internal ID
BDB033540
Molecular formula
C41H46FN11O4
Molecular weight
775.890000
Exact mass
775.371827
XLogP
5.7923
TPSA
174.6100
HBA / HBD
12 / 3
Rotatable bonds
11
Heavy atoms / rings
57 / 7
Activity summary
IC50 unknown 3870.00000000 nM
2 activity record(s) imported
InChIKey
WCKXKIOIVQPJQO-IZZNHLLZSA-N
SMILES
C[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)C[C@@H]4C)cn3)ncn2)cc1F
Aliases
BDBM662963 (preferred) US12172992, Example 17 (source_name) BDBM662963 (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:BDBM662963 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM662963 Open - 10.7270/Q22N573X; 10.7270/Q27W6HGH
PubChem CID169081268 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](NC(=O)c1nc(C(C)(C)C)no1)c1ccc(-c2cc(Nc3ccc(N4CCN(CCc5ccc(N6CCC(=O)NC6=O)cc5)C[C@@H]4C)cn3)ncn2)cc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB033540/BDB033540.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB033540/BDB033540.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB033540/BDB033540.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB033540/BDB033540.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB033540/BDB033540.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM662963 IC50 3870 nM Low DOI: 10.7270/Q27W6HGH 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM662963 IC50 3870 nM Low DOI: 10.7270/Q22N573X 1