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US11401256, Example 46

E3L026702
Internal ID: BDB026702
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026702/BDB026702.sdf
Basic Properties
Compound ID
E3L026702
Internal ID
BDB026702
Molecular formula
C24H21N5O3
Molecular weight
427.464000
Exact mass
427.164440
XLogP
2.8241
TPSA
109.1400
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
Kd unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
PHKAXVHMPACGRX-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2c(c1)nc(-c1ccnc(CO)c1)n2-c1ccc2c(c1)CCC(=O)N2
Aliases
BDBM562153 (preferred) US11401256, Example 46 (source_name) BDBM562153 (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:BDBM562153 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562153 Open - 10.7270/Q26976S1
PubChem CID137527167 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(c1)nc(-c1ccnc(CO)c1)n2-c1ccc2c(c1)CCC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026702/BDB026702.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026702/BDB026702.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026702/BDB026702.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026702/BDB026702.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026702/BDB026702.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562153 Kd 14 nM High DOI: 10.7270/Q26976S1 1