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BDBM747458

E3L038450
Internal ID: BDB038450
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB038450/BDB038450.sdf
Basic Properties
Compound ID
E3L038450
Internal ID
BDB038450
Molecular formula
C33H34F3N7O
Molecular weight
601.677000
Exact mass
601.277693
XLogP
6.5311
TPSA
79.1800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
44 / 7
Activity summary
IC50 < 200.00000000 nM
1 activity record(s) imported
InChIKey
NZBPBIBSKYMKDJ-UHFFFAOYSA-N
SMILES
CCNc1cc(-c2ccccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC5(CC4)CC5)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM747458 (preferred) 6-(6-azaspiro[2.5]octan-6-ylmethyl)-2-[6-(ethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (source_name) BDBM747458 (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:BDBM747458 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM747458 Open - 10.7270/Q279498Q
PubChem CID165411469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(-c2ccccc2-c2nncn2C)cc(N2Cc3c(cc(CN4CCC5(CC4)CC5)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038450/BDB038450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038450/BDB038450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038450/BDB038450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038450/BDB038450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038450/BDB038450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM747458 IC50 <200 nM Uncertain DOI: 10.7270/Q279498Q 1