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BDBM50646103

E3L065026
Internal ID: BDB065026
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB065026/BDB065026.sdf
Basic Properties
Compound ID
E3L065026
Internal ID
BDB065026
Molecular formula
C28H31F3N6O
Molecular weight
524.591000
Exact mass
524.251144
XLogP
5.1059
TPSA
60.3600
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UEJHKAMQNRQSOJ-DIQZNMANSA-N
SMILES
CC1CC(c2cccc(-n3nc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(n2cccn2)C1
Aliases
BDBM50646103 (preferred) 6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-(3-methyl-1-pyrazol-1-ylcyclobutyl)phenyl]-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (source_name) BDBM50646103 (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:BDBM50646103 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646103 Open - 10.7270/Q2VQ37CK PMID: 39132828
PubChem CID177377712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC(c2cccc(-n3nc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)(n2cccn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065026/BDB065026.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065026/BDB065026.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065026/BDB065026.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065026/BDB065026.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065026/BDB065026.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50646103 IC50 >10000 nM Low DOI: 10.7270/Q2VQ37CK
PMID: 39132828 		1