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US11584748, Example 43

E3L029504
Internal ID: BDB029504
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029504/BDB029504.sdf
Basic Properties
Compound ID
E3L029504
Internal ID
BDB029504
Molecular formula
C15H18N4O3
Molecular weight
302.334000
Exact mass
302.137890
XLogP
0.6731
TPSA
91.4000
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
JTPHDUQRXRKFJN-UHFFFAOYSA-N
SMILES
CC(=O)Nc1ccc(N2CCC3(CCC(=O)NC3=O)C2)nc1
Aliases
BDBM594676 (preferred) US11584748, Example 43 (source_name) BDBM594676 (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:BDBM594676 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM594676 Open - 10.7270/Q2TH8RMF
PubChem CID155790117 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(N2CCC3(CCC(=O)NC3=O)C2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029504/BDB029504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029504/BDB029504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029504/BDB029504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029504/BDB029504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029504/BDB029504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM594676 Kd 12 nM High DOI: 10.7270/Q2TH8RMF 1