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BDBM50639838

E3L064854
Internal ID: BDB064854
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064854/BDB064854.sdf
Basic Properties
Compound ID
E3L064854
Internal ID
BDB064854
Molecular formula
C42H46F3N7O6
Molecular weight
801.867000
Exact mass
801.346167
XLogP
6.0170
TPSA
166.8300
HBA / HBD
9 / 3
Rotatable bonds
12
Heavy atoms / rings
58 / 7
Activity summary
IC50 unknown 91.00000000 nM
1 activity record(s) imported
InChIKey
TXXHHAICAYYMLP-SCXZZJSSSA-N
SMILES
CN(CCCCc1cccc2c1C(=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
BDBM50639838 (preferred) BDBM50639838 (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:BDBM50639838 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639838 Open - 10.7270/Q23F4V8G PMID: 38920289
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCCCc1cccc2c1C(=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/BDB064854/BDB064854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064854/BDB064854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064854/BDB064854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064854/BDB064854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064854/BDB064854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639838 IC50 91 nM High DOI: 10.7270/Q23F4V8G
PMID: 38920289 		1