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BDBM710710

E3L035419
Internal ID: BDB035419
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035419/BDB035419.sdf
Basic Properties
Compound ID
E3L035419
Internal ID
BDB035419
Molecular formula
C28H29F5N6O
Molecular weight
560.571000
Exact mass
560.232301
XLogP
5.4451
TPSA
75.9400
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
DVWZRVJBTIQCSD-UHFFFAOYSA-N
SMILES
Cc1cc(C2(c3nncn3C)CC(F)(F)C2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM710710 (preferred) 2-(4-(3,3-difluoro-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl)-6-methylpyridin-2-yl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM710710 (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:BDBM710710 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710710 Open - 10.7270/Q2G44VSH
PubChem CID168262868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C2(c3nncn3C)CC(F)(F)C2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035419/BDB035419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035419/BDB035419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035419/BDB035419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035419/BDB035419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035419/BDB035419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710710 IC50 110 nM Moderate DOI: 10.7270/Q2G44VSH 1