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BDBM695981

E3L034596
Internal ID: BDB034596
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034596/BDB034596.sdf
Basic Properties
Compound ID
E3L034596
Internal ID
BDB034596
Molecular formula
C28H32FN7O2
Molecular weight
517.609000
Exact mass
517.260151
XLogP
3.6995
TPSA
98.0600
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 7
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
VPDLXUZRAXKLDC-HSZRJFAPSA-N
SMILES
Cn1cnnc1[C@@H](F)C1(c2cccc(NC(=O)c3cc(CN4CCC5(CC5)C4)nc(C4CC4)n3)c2)COC1
Aliases
BDBM695981 (preferred) (S)-6-((5-azaspiro[2.4]heptan-5-yl)methyl)-2-cyclopropyl-N-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)pyrimidine-4-carboxamide (source_name) BDBM695981 (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:BDBM695981 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM695981 Open - 10.7270/Q2377F6P
PubChem CID164869416 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@@H](F)C1(c2cccc(NC(=O)c3cc(CN4CCC5(CC5)C4)nc(C4CC4)n3)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034596/BDB034596.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034596/BDB034596.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034596/BDB034596.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034596/BDB034596.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034596/BDB034596.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM695981 IC50 170 nM Moderate DOI: 10.7270/Q2377F6P 1