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US11401256, Example 12

E3L026669
Internal ID: BDB026669
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026669/BDB026669.sdf
Basic Properties
Compound ID
E3L026669
Internal ID
BDB026669
Molecular formula
C21H18N6O2
Molecular weight
386.415000
Exact mass
386.149124
XLogP
2.6599
TPSA
104.7000
HBA / HBD
4 / 3
Rotatable bonds
3
Heavy atoms / rings
29 / 5
Activity summary
Kd unknown 250.00000000 nM
1 activity record(s) imported
InChIKey
KLGNJSLQORTQDR-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2c(c1)nc(-c1cn[nH]c1)n2-c1ccc2c(c1)CCC(=O)N2
Aliases
BDBM562119 (preferred) US11401256, Example 12 (source_name) BDBM562119 (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:BDBM562119 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562119 Open - 10.7270/Q26976S1
PubChem CID137526757 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(c1)nc(-c1cn[nH]c1)n2-c1ccc2c(c1)CCC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026669/BDB026669.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026669/BDB026669.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026669/BDB026669.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026669/BDB026669.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026669/BDB026669.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562119 Kd 250 nM Moderate DOI: 10.7270/Q26976S1 1