< Back to small molecule database

BDBM575649

E3L028054
Internal ID: BDB028054
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB028054/BDB028054.sdf
Basic Properties
Compound ID
E3L028054
Internal ID
BDB028054
Molecular formula
C29H29F3N6O2
Molecular weight
550.585000
Exact mass
550.230409
XLogP
4.2406
TPSA
87.2800
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
WLVILALZNCPKAL-LJQANCHMSA-N
SMILES
Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM575649 (preferred) (3S)-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-3-carbonitrile (source_name) BDBM575649 (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:BDBM575649 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575649 Open - 10.7270/Q2V98CBJ
PubChem CID155190748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC[C@H](C#N)C5)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028054/BDB028054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028054/BDB028054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028054/BDB028054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028054/BDB028054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028054/BDB028054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM575649 IC50 3 nM Very high DOI: 10.7270/Q2V98CBJ 1