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BDBM710667

E3L035376
Internal ID: BDB035376
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035376/BDB035376.sdf
Basic Properties
Compound ID
E3L035376
Internal ID
BDB035376
Molecular formula
C30H33F5N6O
Molecular weight
588.625000
Exact mass
588.263601
XLogP
6.1735
TPSA
75.0800
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
Kd unknown 0.37000000 nM
2 activity record(s) imported
InChIKey
CUMCRGNQXBJWCW-UHFFFAOYSA-N
SMILES
CCNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(c3nncn3C)CC(F)(F)C2)c1
Aliases
BDBM710667 (preferred) 2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]-5-(ethylamino)phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM710667 (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:BDBM710667 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 BDBM710667 Open - 10.7270/Q2G44VSH
PubChem CID170038927 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(c3nncn3C)CC(F)(F)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035376/BDB035376.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035376/BDB035376.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035376/BDB035376.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035376/BDB035376.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035376/BDB035376.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710667 Kd 0.37 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710667 IC50 5.5 nM Very high DOI: 10.7270/Q2G44VSH 1