< Back to small molecule database

BDBM758214

E3L040263
Internal ID: BDB040263
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040263/BDB040263.sdf
Basic Properties
Compound ID
E3L040263
Internal ID
BDB040263
Molecular formula
C28H27F6N5O
Molecular weight
563.546000
Exact mass
563.211980
XLogP
5.9678
TPSA
54.2600
HBA / HBD
4 / 0
Rotatable bonds
6
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
WVWZSCYBDDLCRE-QHCPKHFHSA-N
SMILES
Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCCC5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1
Aliases
BDBM758214 (preferred) (R)-2-(3-(3,3-difluoro-1-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)cyclobutyl)phenyl)-6-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758214 (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:BDBM758214 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758214 Open - 10.7270/Q22N572G
PubChem CID167404292 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCCC5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040263/BDB040263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040263/BDB040263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040263/BDB040263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040263/BDB040263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040263/BDB040263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758214 IC50 110 nM Moderate DOI: 10.7270/Q22N572G 1