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BDBM50642842

E3L064940
Internal ID: BDB064940
Activity data available Local docking-ready structure
Dock with P22681 Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064940/BDB064940.sdf
Basic Properties
Compound ID
E3L064940
Internal ID
BDB064940
Molecular formula
C23H22F3N5O
Molecular weight
441.457000
Exact mass
441.177645
XLogP
4.3969
TPSA
68.5000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 190.00000000 nM
2 activity record(s) imported
InChIKey
QPXAPWFYSQHTAQ-NHPVSCMHSA-N
SMILES
Cn1cc(C(F)(F)F)c2cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c(=O)[nH]c21
Aliases
BDBM50642842 (preferred) BDBM50642842 (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:BDBM50642842 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:BDBM50642842 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642842 Open - 10.7270/Q2GM8CXV PMID: 38227216
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(C(F)(F)F)c2cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c(=O)[nH]c21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064940/BDB064940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064940/BDB064940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064940/BDB064940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064940/BDB064940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064940/BDB064940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL
P22681
E3 ligase component 		BindingDB:BDBM50642842 IC50 860 nM Moderate DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642842 IC50 190 nM Moderate DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1