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BDBM50639840

E3L064856
Internal ID: BDB064856
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064856/BDB064856.sdf
Basic Properties
Compound ID
E3L064856
Internal ID
BDB064856
Molecular formula
C45H51F3N8O7
Molecular weight
872.946000
Exact mass
872.383281
XLogP
6.0439
TPSA
188.0900
HBA / HBD
11 / 4
Rotatable bonds
14
Heavy atoms / rings
63 / 8
Activity summary
IC50 unknown 75.00000000 nM
1 activity record(s) imported
InChIKey
CKFOAVDINFHZIR-MOQYISRKSA-N
SMILES
CN(CCCO[C@H]1C[C@@H](Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)C[C@H]1CC[C@H](n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)CC1
Aliases
BDBM50639840 (preferred) BDBM50639840 (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:BDBM50639840 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639840 Open - 10.7270/Q23F4V8G PMID: 38920289
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(CCCO[C@H]1C[C@@H](Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1)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/BDB064856/BDB064856.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064856/BDB064856.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064856/BDB064856.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064856/BDB064856.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064856/BDB064856.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639840 IC50 75 nM High DOI: 10.7270/Q23F4V8G
PMID: 38920289 		1