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BDBM695965

E3L034581
Internal ID: BDB034581
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034581/BDB034581.sdf
Basic Properties
Compound ID
E3L034581
Internal ID
BDB034581
Molecular formula
C24H28F3N7O
Molecular weight
487.530000
Exact mass
487.230743
XLogP
4.1414
TPSA
91.7300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
CXGQRFNTJMSHTL-OAHLLOKOSA-N
SMILES
C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2nc(C(F)(F)F)c(CN3CCC4(CC4)C3)[nH]2)c1
Aliases
BDBM695965 (preferred) (R)-5-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-(3-(1-(4-methyl-4H-1,2,4-triazol-3-yl)propan-2-yl)phenyl)-4-(trifluoromethyl)-1H-imidazole-2-carboxamide (source_name) BDBM695965 (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:BDBM695965 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM695965 Open - 10.7270/Q2377F6P
PubChem CID164869469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2nc(C(F)(F)F)c(CN3CCC4(CC4)C3)[nH]2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034581/BDB034581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034581/BDB034581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034581/BDB034581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034581/BDB034581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034581/BDB034581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM695965 IC50 1500 nM Low DOI: 10.7270/Q2377F6P 1