< Back to small molecule database

BDBM50639853

E3L064860
Internal ID: BDB064860
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064860/BDB064860.sdf
Basic Properties
Compound ID
E3L064860
Internal ID
BDB064860
Molecular formula
C45H48F3N7O6S
Molecular weight
871.983000
Exact mass
871.333888
XLogP
7.0790
TPSA
173.9300
HBA / HBD
11 / 4
Rotatable bonds
11
Heavy atoms / rings
62 / 9
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
WDRJGMSUTPVXDH-JWCTYCETSA-N
SMILES
CC(C)(O)c1cc2nc([C@H]3CC[C@H](CN4CC5(CC(CCNc6cccc7c6C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)C5)C4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1
Aliases
BDBM50639853 (preferred) BDBM50639853 (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:BDBM50639853 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639853 Open - 10.7270/Q23F4V8G PMID: 38920289
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1cc2nc([C@H]3CC[C@H](CN4CC5(CC(CCNc6cccc7c6C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)C5)C4)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064860/BDB064860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064860/BDB064860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064860/BDB064860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064860/BDB064860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064860/BDB064860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639853 IC50 110 nM Moderate DOI: 10.7270/Q23F4V8G
PMID: 38920289 		1