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BDBM710687

E3L035396
Internal ID: BDB035396
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035396/BDB035396.sdf
Basic Properties
Compound ID
E3L035396
Internal ID
BDB035396
Molecular formula
C28H28F5N5O
Molecular weight
545.556000
Exact mass
545.221402
XLogP
5.9126
TPSA
63.0500
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
Kd unknown 0.80000000 nM
2 activity record(s) imported
InChIKey
YISJYTBPXCDWRG-INIZCTEOSA-N
SMILES
C[C@H](NC1CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC(F)(F)C3)c1)C2=O
Aliases
BDBM710687 (preferred) (S)-6-(1-(cyclobutylamino)ethyl)-2-(3-(3,3-difluoro-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl)phenyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM710687 (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:BDBM710687 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 BDBM710687 Open - 10.7270/Q2G44VSH
PubChem CID168835318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC1CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(c4nncn4C)CC(F)(F)C3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035396/BDB035396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035396/BDB035396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035396/BDB035396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035396/BDB035396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035396/BDB035396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710687 Kd 0.8 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710687 IC50 6.6 nM Very high DOI: 10.7270/Q2G44VSH 1