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BDBM711114

E3L035817
Internal ID: BDB035817
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035817/BDB035817.sdf
Basic Properties
Compound ID
E3L035817
Internal ID
BDB035817
Molecular formula
C28H30F3N5O3
Molecular weight
541.574000
Exact mass
541.230074
XLogP
3.7037
TPSA
92.5100
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
Kd unknown 7.60000000 nM
2 activity record(s) imported
InChIKey
DBRQJIDNJIDEEK-DXKIZBQOSA-N
SMILES
CO[C@H]1C[C@](c2cccc(N3Cc4c(cc(CNCC5(O)CC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM711114 (preferred) BDBM711114 (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:BDBM711114 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 BDBM711114 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(CNCC5(O)CC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035817/BDB035817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035817/BDB035817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035817/BDB035817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035817/BDB035817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035817/BDB035817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM711114 Kd 7.6 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711114 IC50 14 nM High DOI: 10.7270/Q2G44VSH 1