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BDBM710939

E3L035647
Internal ID: BDB035647
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035647/BDB035647.sdf
Basic Properties
Compound ID
E3L035647
Internal ID
BDB035647
Molecular formula
C30H34F3N5O3
Molecular weight
569.628000
Exact mass
569.261375
XLogP
4.9639
TPSA
81.5100
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 1300.00000000 nM
2 activity record(s) imported
InChIKey
WRAKTDGEPIERFS-DHIUTWEWSA-N
SMILES
Cn1cnnc1[C@H](C[C@@H]1COCCO1)c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1
Aliases
BDBM710939 (preferred) 2-(3-((R)-2-((R)-1,4-dioxan-2-yl)-1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM710939 (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:BDBM710939 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 BDBM710939 Open - 10.7270/Q2G44VSH
PubChem CID168262611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@H](C[C@@H]1COCCO1)c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035647/BDB035647.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035647/BDB035647.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035647/BDB035647.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035647/BDB035647.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035647/BDB035647.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710939 Kd 2800 nM Low DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710939 IC50 1300 nM Low DOI: 10.7270/Q2G44VSH 1