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BDBM50646106

E3L065029
Internal ID: BDB065029
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB065029/BDB065029.sdf
Basic Properties
Compound ID
E3L065029
Internal ID
BDB065029
Molecular formula
C26H28F3N5O3
Molecular weight
515.536000
Exact mass
515.214424
XLogP
3.4302
TPSA
88.7100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 6600.00000000 nM
1 activity record(s) imported
InChIKey
PJMGLEDIZLGUTG-INIZCTEOSA-N
SMILES
C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc(C5(C)CC(=O)NC(=O)C5)c4)c(=O)n3c2)C1
Aliases
BDBM50646106 (preferred) 4-methyl-4-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]phenyl]piperidine-2,6-dione (source_name) BDBM50646106 (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:BDBM50646106 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646106 Open - 10.7270/Q2VQ37CK PMID: 39132828
PubChem CID177377715 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(C5(C)CC(=O)NC(=O)C5)c4)c(=O)n3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065029/BDB065029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065029/BDB065029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065029/BDB065029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065029/BDB065029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065029/BDB065029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50646106 IC50 6600 nM Low DOI: 10.7270/Q2VQ37CK
PMID: 39132828 		1