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BDBM757877

E3L039942
Internal ID: BDB039942
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB039942/BDB039942.sdf
Basic Properties
Compound ID
E3L039942
Internal ID
BDB039942
Molecular formula
C26H26F3N5O2
Molecular weight
497.521000
Exact mass
497.203860
XLogP
3.5819
TPSA
72.2800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 54.00000000 nM
1 activity record(s) imported
InChIKey
RTGSWZFJVLLAOD-UHFFFAOYSA-N
SMILES
Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CCNC5)cc4C(F)(F)F)C3=O)c2)COC1
Aliases
BDBM757877 (preferred) (+-)-2-(3-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(pyrrolidin-3-yl)-4-(trifluoromethyl)isoindolin-1-one formate (source_name) BDBM757877 (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:BDBM757877 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM757877 Open - 10.7270/Q22N572G
PubChem CID167404250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5CCNC5)cc4C(F)(F)F)C3=O)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039942/BDB039942.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039942/BDB039942.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039942/BDB039942.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039942/BDB039942.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039942/BDB039942.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM757877 IC50 54 nM High DOI: 10.7270/Q22N572G 1