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BDBM710950

E3L035658
Internal ID: BDB035658
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035658/BDB035658.sdf
Basic Properties
Compound ID
E3L035658
Internal ID
BDB035658
Molecular formula
C26H25F6N5O2
Molecular weight
553.507000
Exact mass
553.191244
XLogP
4.8247
TPSA
83.2800
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 27.00000000 nM
2 activity record(s) imported
InChIKey
OAWJNNNQDIZSIN-DEOSSOPVSA-N
SMILES
Cn1cnnc1[C@@](O)(c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)C(F)(F)F
Aliases
BDBM710950 (preferred) (S)-6-(((1-methylcyclobutyl)amino)methyl)-2-(3-(2,2,2-trifluoro-1-hydroxy-1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl)phenyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM710950 (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:BDBM710950 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 BDBM710950 Open - 10.7270/Q2G44VSH
PubChem CID168835335 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@@](O)(c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035658/BDB035658.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035658/BDB035658.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035658/BDB035658.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035658/BDB035658.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035658/BDB035658.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710950 Kd 37 nM High DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710950 IC50 27 nM High DOI: 10.7270/Q2G44VSH 1