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BDBM50642853

E3L064951
Internal ID: BDB064951
Activity data available Local docking-ready structure
Dock with P22681 Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064951/BDB064951.sdf
Basic Properties
Compound ID
E3L064951
Internal ID
BDB064951
Molecular formula
C20H19F3N4O
Molecular weight
388.393000
Exact mass
388.151096
XLogP
3.9052
TPSA
63.5700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 84.00000000 nM
2 activity record(s) imported
InChIKey
NNRHRDJYTZZMMS-HHCCDPJTSA-N
SMILES
Cn1cnnc1[C@]1(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)C[C@H](C)C1
Aliases
BDBM50642853 (preferred) BDBM50642853 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P22681 CBL;CBL2;RNF55
E3 ubiquitin-protein ligase CBL		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50642853 medium
; target=E3 ubiquitin-protein ligase CBL
Q13191 CBLB;RNF56;Nbla00127
E3 ubiquitin-protein ligase CBL-B		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50642853 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642853 Open - 10.7270/Q2GM8CXV PMID: 38227216
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@]1(c2cccc(-c3cc(C(F)(F)F)c[nH]c3=O)c2)C[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064951/BDB064951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064951/BDB064951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064951/BDB064951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064951/BDB064951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064951/BDB064951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL
P22681
E3 ligase component 		BindingDB:BDBM50642853 IC50 580 nM Moderate DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642853 IC50 84 nM High DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1