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BDBM711098

E3L035801
Internal ID: BDB035801
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035801/BDB035801.sdf
Basic Properties
Compound ID
E3L035801
Internal ID
BDB035801
Molecular formula
C31H34F3N5O2
Molecular weight
565.640000
Exact mass
565.266460
XLogP
5.7559
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 7100.00000000 nM
1 activity record(s) imported
InChIKey
NHYQTRZJXXIGIG-SXOMAYOGSA-N
SMILES
Cn1cnnc1[C@H](c1cccc(N2Cc3c(cc([C@@H](NC4(C)CCC4)C4CC4)cc3C(F)(F)F)C2=O)c1)C1COC1
Aliases
BDBM711098 (preferred) 6-((S)-cyclopropyl((1-methylcyclobutyl)amino)methyl)-2-(3-((S)-(4-methyl-4H-1,2,4-triazol-3-yl)(oxetan-3-yl)methyl)phenyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM711098 (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:BDBM711098 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM711098 Open - 10.7270/Q2G44VSH
PubChem CID168262914 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@H](c1cccc(N2Cc3c(cc([C@@H](NC4(C)CCC4)C4CC4)cc3C(F)(F)F)C2=O)c1)C1COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035801/BDB035801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035801/BDB035801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035801/BDB035801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035801/BDB035801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035801/BDB035801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM711098 IC50 7100 nM Low DOI: 10.7270/Q2G44VSH 1