< Back to small molecule database

US20250388593, Example 45

E3L003841
Internal ID: BDB003841
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003841/BDB003841.sdf
Basic Properties
Compound ID
E3L003841
Internal ID
BDB003841
Molecular formula
C21H24N4O6
Molecular weight
428.445000
Exact mass
428.169584
XLogP
0.4074
TPSA
125.9800
HBA / HBD
8 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 4
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
FRTFKWJYECPXBY-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)c1ccc(N2CC3(CC(=O)N(C4CCC(=O)NC4=O)C3=O)C2)nc1
Aliases
BDBM88440 (preferred) US20250388593, Example 45 (source_name) BDBM88440 (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:BDBM88440 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88440 Open - 10.7270/Q2TX3M56
PubChem CID171843960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)c1ccc(N2CC3(CC(=O)N(C4CCC(=O)NC4=O)C3=O)C2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003841/BDB003841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003841/BDB003841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003841/BDB003841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003841/BDB003841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003841/BDB003841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88440 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1