< Back to small molecule database

BDBM757871

E3L039936
Internal ID: BDB039936
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB039936/BDB039936.sdf
Basic Properties
Compound ID
E3L039936
Internal ID
BDB039936
Molecular formula
C26H25F6N5O
Molecular weight
537.508000
Exact mass
537.196330
XLogP
5.4336
TPSA
54.2600
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 4500.00000000 nM
1 activity record(s) imported
InChIKey
VRVWPFYAEYJLSZ-BWKNWUBXSA-N
SMILES
Cn1cnnc1[C@@H](F)[C@@](C)(F)c1cccc(N2Cc3c(cc(CN4CC(C)(F)C4)cc3C(F)(F)F)C2=O)c1
Aliases
BDBM757871 (preferred) 2-(3-((1R,2S)-1,2-difluoro-1-(4-methyl-4H-1,2,4-triazol-3-yl)propan-2-yl)phenyl)-6-((3-fluoro-3-methylazetidin-1-yl)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM757871 (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:BDBM757871 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757871 Open - 10.7270/Q22N572G
PubChem CID164869058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@@H](F)[C@@](C)(F)c1cccc(N2Cc3c(cc(CN4CC(C)(F)C4)cc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039936/BDB039936.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039936/BDB039936.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039936/BDB039936.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039936/BDB039936.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039936/BDB039936.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757871 IC50 4500 nM Low DOI: 10.7270/Q22N572G 1