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BDBM710716

E3L035425
Internal ID: BDB035425
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035425/BDB035425.sdf
Basic Properties
Compound ID
E3L035425
Internal ID
BDB035425
Molecular formula
C31H34F3N5O2
Molecular weight
565.640000
Exact mass
565.266460
XLogP
5.3227
TPSA
63.4900
HBA / HBD
5 / 0
Rotatable bonds
5
Heavy atoms / rings
41 / 7
Activity summary
Kd unknown 16.00000000 nM
2 activity record(s) imported
InChIKey
KOOHGEPKDRNWTM-FQEVSTJZSA-N
SMILES
C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC5(COC5)C4)c2)C3=O)C1
Aliases
BDBM710716 (preferred) (S)-2-(3-(6-(4-methyl-4H-1,2,4-triazol-3-yl)-2-oxaspiro[3.3]heptan-6-yl)phenyl)-6-((3-methylpiperidin-1-yl)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM710716 (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:BDBM710716 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 BDBM710716 Open - 10.7270/Q2G44VSH
PubChem CID168263075 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(c5nncn5C)CC5(COC5)C4)c2)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035425/BDB035425.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035425/BDB035425.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035425/BDB035425.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035425/BDB035425.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035425/BDB035425.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710716 Kd 16 nM High DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710716 IC50 25 nM High DOI: 10.7270/Q2G44VSH 1