< Back to small molecule database

BDBM50644673

E3L064984
Internal ID: BDB064984
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064984/BDB064984.sdf
Basic Properties
Compound ID
E3L064984
Internal ID
BDB064984
Molecular formula
C22H22F3N7O2
Molecular weight
473.459000
Exact mass
473.178708
XLogP
2.9597
TPSA
97.2000
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
34 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
IVBFKTPMUQKRAZ-HXUWFJFHSA-N
SMILES
Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(NC(=O)N2CC3(CNC3)Oc3cccnc32)c1
Aliases
BDBM50644673 (preferred) N-[3-[(2R)-1,1,2-trifluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]spiro[3H-pyrido[3,2-b][1,4]oxazine-2,3'-azetidine]-4-carboxamide (source_name) BDBM50644673 (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:BDBM50644673 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644673 Open - 10.7270/Q24Q80M6 PMID: 38457911
PubChem CID155597005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(NC(=O)N2CC3(CNC3)Oc3cccnc32)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064984/BDB064984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064984/BDB064984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064984/BDB064984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064984/BDB064984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064984/BDB064984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644673 IC50 <100 nM High DOI: 10.7270/Q24Q80M6
PMID: 38457911 		2 source records