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BDBM723424

E3L036026
Internal ID: BDB036026
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB036026/BDB036026.sdf
Basic Properties
Compound ID
E3L036026
Internal ID
BDB036026
Molecular formula
C30H34F3N5O2
Molecular weight
553.629000
Exact mass
553.266460
XLogP
5.3211
TPSA
63.4900
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 5.00000000 nM
1 activity record(s) imported
InChIKey
VZMUPPTXNCVYKG-IFCAXNDLSA-N
SMILES
CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM723424 (preferred) BDBM723424 (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:BDBM723424 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM723424 Open - 10.7270/Q2251PQ1
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036026/BDB036026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036026/BDB036026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036026/BDB036026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036026/BDB036026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036026/BDB036026.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM723424 IC50 <5 nM Very high DOI: 10.7270/Q2251PQ1 1