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BDBM695963

E3L034579
Internal ID: BDB034579
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034579/BDB034579.sdf
Basic Properties
Compound ID
E3L034579
Internal ID
BDB034579
Molecular formula
C30H35FN6O2
Molecular weight
530.648000
Exact mass
530.280553
XLogP
4.8655
TPSA
85.1700
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 63.00000000 nM
1 activity record(s) imported
InChIKey
PUYCNQVWOQJNFM-AFMDSPMNSA-N
SMILES
C[C@@H](c1cc(C(=O)Nc2cccc(C3([C@H](F)c4nncn4C)COC3)c2)nc(C2CC2)c1)N1CCC2(CC2)C1
Aliases
BDBM695963 (preferred) 4-((S)-1-(5-azaspiro[2.4]heptan-5-yl)ethyl)-6-cyclopropyl-N-(3-(3-((S)-fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)picolinamide (source_name) BDBM695963 (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:BDBM695963 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM695963 Open - 10.7270/Q2377F6P
PubChem CID164869403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](c1cc(C(=O)Nc2cccc(C3([C@H](F)c4nncn4C)COC3)c2)nc(C2CC2)c1)N1CCC2(CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034579/BDB034579.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034579/BDB034579.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034579/BDB034579.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034579/BDB034579.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034579/BDB034579.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM695963 IC50 63 nM High DOI: 10.7270/Q2377F6P 1