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BDBM50642859

E3L064957
Internal ID: BDB064957
Activity data available Local docking-ready structure
Dock with P22681 Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064957/BDB064957.sdf
Basic Properties
Compound ID
E3L064957
Internal ID
BDB064957
Molecular formula
C27H32F3N5O
Molecular weight
499.581000
Exact mass
499.255895
XLogP
4.7204
TPSA
55.9500
HBA / HBD
4 / 0
Rotatable bonds
5
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 74.00000000 nM
2 activity record(s) imported
InChIKey
ODEWBEJBFOOPCV-SKUGRUHMSA-N
SMILES
CN1CCC(Cn2cc(C(F)(F)F)cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c2=O)CC1
Aliases
BDBM50642859 (preferred) BDBM50642859 (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:BDBM50642859 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:BDBM50642859 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642859 Open - 10.7270/Q2GM8CXV PMID: 38227216
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(Cn2cc(C(F)(F)F)cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064957/BDB064957.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064957/BDB064957.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064957/BDB064957.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064957/BDB064957.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064957/BDB064957.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL
P22681
E3 ligase component 		BindingDB:BDBM50642859 IC50 460 nM Moderate DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642859 IC50 74 nM High DOI: 10.7270/Q2GM8CXV
PMID: 38227216 		1