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BDBM758061

E3L040114
Internal ID: BDB040114
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040114/BDB040114.sdf
Basic Properties
Compound ID
E3L040114
Internal ID
BDB040114
Molecular formula
C28H30F3N5O3S
Molecular weight
573.641000
Exact mass
573.202145
XLogP
3.9354
TPSA
97.1900
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 31.00000000 nM
1 activity record(s) imported
InChIKey
ILUVQNYXNCHURS-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CS(=O)(=O)C1
Aliases
BDBM758061 (preferred) 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothietan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM758061 (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:BDBM758061 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758061 Open - 10.7270/Q22N572G
PubChem CID164868863 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CS(=O)(=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040114/BDB040114.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040114/BDB040114.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040114/BDB040114.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040114/BDB040114.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040114/BDB040114.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758061 IC50 31 nM High DOI: 10.7270/Q22N572G 1