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BDBM710865

E3L035573
Internal ID: BDB035573
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035573/BDB035573.sdf
Basic Properties
Compound ID
E3L035573
Internal ID
BDB035573
Molecular formula
C32H39F3N6O2
Molecular weight
596.698000
Exact mass
596.308659
XLogP
5.9417
TPSA
84.3100
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
43 / 6
Activity summary
Kd unknown 2.90000000 nM
2 activity record(s) imported
InChIKey
OUQCWTKXHVIBQY-YKAHFMHQSA-N
SMILES
CO[C@H]1C[C@@](c2cc(NC(C)C)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM710865 (preferred) BDBM710865 (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:BDBM710865 medium
; target=E3 ubiquitin-protein ligase CBL-B; Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710865 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@@](c2cc(NC(C)C)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035573/BDB035573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035573/BDB035573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035573/BDB035573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035573/BDB035573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035573/BDB035573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710865 Kd 2.9 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710865 IC50 15 nM High DOI: 10.7270/Q2G44VSH 1