< Back to small molecule database

US11584748, Example 63

E3L029523
Internal ID: BDB029523
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029523/BDB029523.sdf
Basic Properties
Compound ID
E3L029523
Internal ID
BDB029523
Molecular formula
C14H16N4O4
Molecular weight
304.306000
Exact mass
304.117155
XLogP
0.0466
TPSA
100.6300
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 34.00000000 nM
1 activity record(s) imported
InChIKey
JEMKXWPYGUBKAE-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(N2CCC3(CC2)NC(=O)NC3=O)nc1
Aliases
BDBM594696 (preferred) US11584748, Example 63 (source_name) BDBM594696 (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:BDBM594696 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM594696 Open - 10.7270/Q2TH8RMF
PubChem CID146189653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(N2CCC3(CC2)NC(=O)NC3=O)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029523/BDB029523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029523/BDB029523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029523/BDB029523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029523/BDB029523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029523/BDB029523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component
BindingDB:BDBM594696 Kd 34 nM High DOI: 10.7270/Q2TH8RMF 1