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BDBM50646102

E3L065025
Internal ID: BDB065025
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB065025/BDB065025.sdf
Basic Properties
Compound ID
E3L065025
Internal ID
BDB065025
Molecular formula
C21H19F3N6O
Molecular weight
428.418000
Exact mass
428.157244
XLogP
3.3485
TPSA
70.0100
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
FNXVMILWZUOFQU-NXHRWCDGSA-N
SMILES
Cn1cnnc1[C@]1(c2cccc(-n3nc4c(C(F)(F)F)cccn4c3=O)c2)C[C@H](C)C1
Aliases
BDBM50646102 (preferred) BDBM50646102 (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:BDBM50646102 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646102 Open - 10.7270/Q2VQ37CK PMID: 39132828
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@]1(c2cccc(-n3nc4c(C(F)(F)F)cccn4c3=O)c2)C[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065025/BDB065025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065025/BDB065025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065025/BDB065025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065025/BDB065025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065025/BDB065025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50646102 IC50 230 nM Moderate DOI: 10.7270/Q2VQ37CK
PMID: 39132828 		1