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US11401256, Example 34

E3L026690
Internal ID: BDB026690
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026690/BDB026690.sdf
Basic Properties
Compound ID
E3L026690
Internal ID
BDB026690
Molecular formula
C27H25N5O3
Molecular weight
467.529000
Exact mass
467.195740
XLogP
3.5729
TPSA
105.1200
HBA / HBD
4 / 3
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
Kd unknown 431.00000000 nM
1 activity record(s) imported
InChIKey
HFNNUHWSXATQAE-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2c(c1)nc(-c1ccc(CNC(C)=O)cc1)n2-c1ccc2c(c1)CCC(=O)N2
Aliases
BDBM562141 (preferred) US11401256, Example 34 (source_name) BDBM562141 (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:BDBM562141 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562141 Open - 10.7270/Q26976S1
PubChem CID137526015 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(c1)nc(-c1ccc(CNC(C)=O)cc1)n2-c1ccc2c(c1)CCC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026690/BDB026690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026690/BDB026690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026690/BDB026690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026690/BDB026690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026690/BDB026690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562141 Kd 431 nM Moderate DOI: 10.7270/Q26976S1 1