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BDBM758300

E3L040346
Internal ID: BDB040346
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB040346/BDB040346.sdf
Basic Properties
Compound ID
E3L040346
Internal ID
BDB040346
Molecular formula
C25H27F3N6O2
Molecular weight
500.525000
Exact mass
500.214759
XLogP
4.1104
TPSA
85.1700
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
CZNGKSGDTWYDFR-HNNXBMFYSA-N
SMILES
CC[C@H](C)Nc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
Aliases
BDBM758300 (preferred) (S)-2-(6-(sec-butylamino)-4-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)pyridin-2-yl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM758300 (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:BDBM758300 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM758300 Open - 10.7270/Q22N572G
PubChem CID164868942 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)Nc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040346/BDB040346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040346/BDB040346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040346/BDB040346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040346/BDB040346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040346/BDB040346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM758300 IC50 110 nM Moderate DOI: 10.7270/Q22N572G 1