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US11401256, Example 7

E3L026664
Internal ID: BDB026664
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026664/BDB026664.sdf
Basic Properties
Compound ID
E3L026664
Internal ID
BDB026664
Molecular formula
C21H20N4O2
Molecular weight
360.417000
Exact mass
360.158626
XLogP
3.1472
TPSA
76.0200
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
Kd unknown 456.00000000 nM
1 activity record(s) imported
InChIKey
JXGSPMMTSNVXPO-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2c(c1)nc(C1CC1)n2-c1ccc2c(c1)CCC(=O)N2
Aliases
BDBM562114 (preferred) US11401256, Example 7 (source_name) BDBM562114 (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:BDBM562114 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562114 Open - 10.7270/Q26976S1
PubChem CID137526476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(c1)nc(C1CC1)n2-c1ccc2c(c1)CCC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026664/BDB026664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026664/BDB026664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026664/BDB026664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026664/BDB026664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026664/BDB026664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562114 Kd 456 nM Moderate DOI: 10.7270/Q26976S1 1