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BDBM710744

E3L035453
Internal ID: BDB035453
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035453/BDB035453.sdf
Basic Properties
Compound ID
E3L035453
Internal ID
BDB035453
Molecular formula
C29H31F4N5O
Molecular weight
541.593000
Exact mass
541.246473
XLogP
5.6921
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
Kd unknown 0.83000000 nM
2 activity record(s) imported
InChIKey
CJYCKAYGDBEFOV-GCSLNTQSSA-N
SMILES
Cn1cnnc1[C@]1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[C@H](CF)C1
Aliases
BDBM710744 (preferred) BDBM710744 (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:BDBM710744 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 BDBM710744 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@]1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)C[C@H](CF)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035453/BDB035453.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035453/BDB035453.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035453/BDB035453.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035453/BDB035453.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035453/BDB035453.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710744 Kd 0.83 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710744 IC50 7.2 nM Very high DOI: 10.7270/Q2G44VSH 1