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BDBM50646101

E3L065024
Internal ID: BDB065024
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB065024/BDB065024.sdf
Basic Properties
Compound ID
E3L065024
Internal ID
BDB065024
Molecular formula
C28H32F3N7O
Molecular weight
539.606000
Exact mass
539.262043
XLogP
4.5804
TPSA
73.2500
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
MIDJBXBDZRDWNR-RWYJCYHVSA-N
SMILES
C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)n3c2)C1
Aliases
BDBM50646101 (preferred) BDBM50646101 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646101 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646101 Open - 10.7270/Q2VQ37CK PMID: 39132828
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)n3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065024/BDB065024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065024/BDB065024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065024/BDB065024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065024/BDB065024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065024/BDB065024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50646101 IC50 11 nM High DOI: 10.7270/Q2VQ37CK
PMID: 39132828 		1