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BDBM50646121

E3L065044
Internal ID: BDB065044
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB065044/BDB065044.sdf
Basic Properties
Compound ID
E3L065044
Internal ID
BDB065044
Molecular formula
C27H30F3N5O3
Molecular weight
529.563000
Exact mass
529.230074
XLogP
4.4711
TPSA
80.8700
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 7800.00000000 nM
1 activity record(s) imported
InChIKey
UFYSXVVCYZMHCI-QLXKLKPCSA-N
SMILES
C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nn(-c4cccc([C@@]5(C6CC6)CCNC(=O)O5)c4)c(=O)n3c2)C1
Aliases
BDBM50646121 (preferred) (6S)-6-cyclopropyl-6-[3-[6-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-2-yl]phenyl]-1,3-oxazinan-2-one (source_name) BDBM50646121 (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:BDBM50646121 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646121 Open - 10.7270/Q2VQ37CK PMID: 39132828
PubChem CID177377727 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(C6CC6)CCNC(=O)O5)c4)c(=O)n3c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065044/BDB065044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065044/BDB065044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065044/BDB065044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065044/BDB065044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065044/BDB065044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50646121 IC50 7800 nM Low DOI: 10.7270/Q2VQ37CK
PMID: 39132828 		1