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Cbl-b-IN-12

E3L064933
Internal ID: BDB064933
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064933/BDB064933.sdf
Basic Properties
Compound ID
E3L064933
Internal ID
BDB064933
Molecular formula
C28H29F3N6O2
Molecular weight
538.574000
Exact mass
538.230409
XLogP
3.7341
TPSA
69.5900
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
39 / 7
Activity summary
IC50 < 100000.00000000 nM
1 activity record(s) imported
InChIKey
QWIYHMAATGUUNQ-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC6(CC6)C5)cn4c3=O)c2)COC1
Aliases
BDBM50642754 (preferred) Cbl-b-IN-12 (source_name) BDBM50642754 (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:BDBM50642754 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642754 Open - 10.7270/Q2930ZTS PMID: 38181380
PubChem CID166079710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC6(CC6)C5)cn4c3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064933/BDB064933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064933/BDB064933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064933/BDB064933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064933/BDB064933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064933/BDB064933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642754 IC50 <100000 nM Uncertain DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1