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BDBM758293

E3L040340
Internal ID: BDB040340
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040340/BDB040340.sdf
Basic Properties
Compound ID
E3L040340
Internal ID
BDB040340
Molecular formula
C30H35F3N6O2
Molecular weight
568.644000
Exact mass
568.277359
XLogP
4.9690
TPSA
84.3100
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
UQAWHMKUUOKPPR-UHFFFAOYSA-N
SMILES
CCNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)COC2)c1
Aliases
BDBM758293 (preferred) 2-(3-(ethylamino)-5-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758293 (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:BDBM758293 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758293 Open - 10.7270/Q22N572G
PubChem CID164868981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)cc(C2(Cc3nncn3C)COC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040340/BDB040340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040340/BDB040340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040340/BDB040340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040340/BDB040340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040340/BDB040340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758293 IC50 11 nM High DOI: 10.7270/Q22N572G 1