< Back to small molecule database

BDBM50646108

E3L065031
Internal ID: BDB065031
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB065031/BDB065031.sdf
Basic Properties
Compound ID
E3L065031
Internal ID
BDB065031
Molecular formula
C26H30F3N5O2
Molecular weight
501.553000
Exact mass
501.235160
XLogP
3.9036
TPSA
71.6400
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 37000.00000000 nM
1 activity record(s) imported
InChIKey
RNNGOKAOZYGEFA-GKVSMKOHSA-N
SMILES
C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@@]5(C)CCNC(=O)C5)c4)c(=O)n3c2)C1
Aliases
BDBM50646108 (preferred) 2-[3-[(4S)-4-methyl-2-oxopiperidin-4-yl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (source_name) BDBM50646108 (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:BDBM50646108 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646108 Open - 10.7270/Q2VQ37CK PMID: 39132828
PubChem CID177377716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@@]5(C)CCNC(=O)C5)c4)c(=O)n3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065031/BDB065031.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065031/BDB065031.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065031/BDB065031.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065031/BDB065031.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065031/BDB065031.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50646108 IC50 37000 nM Low DOI: 10.7270/Q2VQ37CK
PMID: 39132828 		1