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BDBM710683

E3L035392
Internal ID: BDB035392
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035392/BDB035392.sdf
Basic Properties
Compound ID
E3L035392
Internal ID
BDB035392
Molecular formula
C28H31F3N6O
Molecular weight
524.591000
Exact mass
524.251144
XLogP
4.8216
TPSA
66.2900
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 150.00000000 nM
1 activity record(s) imported
InChIKey
JNDMDMNJJJWLGI-XMMPIXPASA-N
SMILES
Cn1cnnc1[C@@H](c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)N1CCC1
Aliases
BDBM710683 (preferred) (R)-2-(3-(azetidin-1-yl)(4-methyl-4H-1,2,4-triazol-3-yl)methyl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM710683 (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:BDBM710683 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710683 Open - 10.7270/Q2G44VSH
PubChem CID168262727 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@@H](c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1)N1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035392/BDB035392.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035392/BDB035392.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035392/BDB035392.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035392/BDB035392.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035392/BDB035392.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710683 IC50 150 nM Moderate DOI: 10.7270/Q2G44VSH 1