< Back to small molecule database

BDBM50639839

E3L064855
Internal ID: BDB064855
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064855/BDB064855.sdf
Basic Properties
Compound ID
E3L064855
Internal ID
BDB064855
Molecular formula
C44H51F3N8O7
Molecular weight
860.935000
Exact mass
860.383281
XLogP
5.9030
TPSA
188.0900
HBA / HBD
11 / 4
Rotatable bonds
16
Heavy atoms / rings
62 / 7
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
INCVUGCZQZUSSU-XFISEFNXSA-N
SMILES
CN(CCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1
Aliases
BDBM50639839 (preferred) BDBM50639839 (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:BDBM50639839 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639839 Open - 10.7270/Q23F4V8G PMID: 38920289
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064855/BDB064855.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064855/BDB064855.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064855/BDB064855.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064855/BDB064855.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064855/BDB064855.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639839 IC50 32 nM High DOI: 10.7270/Q23F4V8G
PMID: 38920289 		1