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US11401256, Example 32

E3L026689
Internal ID: BDB026689
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026689/BDB026689.sdf
Basic Properties
Compound ID
E3L026689
Internal ID
BDB026689
Molecular formula
C25H22N4O3
Molecular weight
426.476000
Exact mass
426.169191
XLogP
3.9454
TPSA
85.2500
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
Kd unknown 17.00000000 nM
2 activity record(s) imported
InChIKey
MLLQYLLQHDISEU-UHFFFAOYSA-N
SMILES
CNC(=O)c1ccc2c(c1)nc(-c1cccc(OC)c1)n2-c1ccc2c(c1)CCC(=O)N2
Aliases
BDBM562139 (preferred) US11401256, Example 32 (source_name) BDBM562139 (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:BDBM562139 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562139 Open - 10.7270/Q26976S1
PubChem CID148505360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1ccc2c(c1)nc(-c1cccc(OC)c1)n2-c1ccc2c(c1)CCC(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026689/BDB026689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026689/BDB026689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026689/BDB026689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026689/BDB026689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026689/BDB026689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562139 Kd 45 nM High DOI: 10.7270/Q26976S1 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562139 Kd 17 nM High DOI: 10.7270/Q26976S1 1