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US11401256, Example 3

E3L026660
Internal ID: BDB026660
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026660/BDB026660.sdf
Basic Properties
Compound ID
E3L026660
Internal ID
BDB026660
Molecular formula
C20H20N4O2
Molecular weight
348.406000
Exact mass
348.158626
XLogP
2.8322
TPSA
76.0200
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
Kd unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
ODJADIRVHYABHQ-UHFFFAOYSA-N
SMILES
CCc1nc2cc(C(=O)NC)ccc2n1-c1ccc2c(c1)CCC(=O)N2
Aliases
BDBM562110 (preferred) US11401256, Example 3 (source_name) BDBM562110 (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:BDBM562110 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562110 Open - 10.7270/Q26976S1
PubChem CID137526021 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1nc2cc(C(=O)NC)ccc2n1-c1ccc2c(c1)CCC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026660/BDB026660.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026660/BDB026660.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026660/BDB026660.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026660/BDB026660.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026660/BDB026660.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562110 Kd 190 nM Moderate DOI: 10.7270/Q26976S1 1