< Back to small molecule database

BDBM757883

E3L039948
Internal ID: BDB039948
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB039948/BDB039948.sdf
Basic Properties
Compound ID
E3L039948
Internal ID
BDB039948
Molecular formula
C29H33F3N6O2
Molecular weight
554.617000
Exact mass
554.261709
XLogP
5.1201
TPSA
76.3800
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
SUKDOBSNGAGJED-GOSISDBHSA-N
SMILES
CCOc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM757883 (preferred) (R)-6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-(6-ethoxy-4-(1-(4-methyl-4H-1,2,4-triazol-3-yl)propan-2-yl)pyridin-2-yl)-4-(trifluoromethyl)isoindolin-1-one formate (source_name) BDBM757883 (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:BDBM757883 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757883 Open - 10.7270/Q22N572G
PubChem CID164868851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039948/BDB039948.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039948/BDB039948.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039948/BDB039948.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039948/BDB039948.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039948/BDB039948.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757883 IC50 16 nM High DOI: 10.7270/Q22N572G 1