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US11584748, Example 31

E3L029492
Internal ID: BDB029492
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029492/BDB029492.sdf
Basic Properties
Compound ID
E3L029492
Internal ID
BDB029492
Molecular formula
C16H19N3O3
Molecular weight
301.346000
Exact mass
301.142641
XLogP
0.8404
TPSA
79.3700
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 77.00000000 nM
1 activity record(s) imported
InChIKey
RWVKSCPEKGEEHN-UHFFFAOYSA-N
SMILES
CC(C(=O)N1CCC2(CCC(=O)NC2=O)C1)c1cccnc1
Aliases
BDBM594664 (preferred) US11584748, Example 31 (source_name) BDBM594664 (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:BDBM594664 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM594664 Open - 10.7270/Q2TH8RMF
PubChem CID146198271 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C(=O)N1CCC2(CCC(=O)NC2=O)C1)c1cccnc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029492/BDB029492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029492/BDB029492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029492/BDB029492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029492/BDB029492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029492/BDB029492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM594664 Kd 77 nM High DOI: 10.7270/Q2TH8RMF 1