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BDBM711147

E3L035849
Internal ID: BDB035849
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035849/BDB035849.sdf
Basic Properties
Compound ID
E3L035849
Internal ID
BDB035849
Molecular formula
C29H30F5N5O2
Molecular weight
575.582000
Exact mass
575.231966
XLogP
5.2225
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 22.00000000 nM
2 activity record(s) imported
InChIKey
ZJEYVWREWRETNW-TYYKAFGVSA-N
SMILES
CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CN[C@@H]5C[C@H]5C(C)(F)F)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM711147 (preferred) BDBM711147 (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:BDBM711147 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 BDBM711147 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@](c2cccc(N3Cc4c(cc(CN[C@@H]5C[C@H]5C(C)(F)F)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035849/BDB035849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035849/BDB035849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035849/BDB035849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035849/BDB035849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035849/BDB035849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711147 Kd 55 nM High DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711147 IC50 22 nM High DOI: 10.7270/Q2G44VSH 1