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BDBM695975

E3L034590
Internal ID: BDB034590
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034590/BDB034590.sdf
Basic Properties
Compound ID
E3L034590
Internal ID
BDB034590
Molecular formula
C25H28F3N7O
Molecular weight
499.541000
Exact mass
499.230743
XLogP
4.1741
TPSA
88.8300
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
USTUDQXLAUNNGQ-CPJSRVTESA-N
SMILES
Cn1cnnc1[C@H](F)[C@@](C)(F)c1cccc(NC(=O)c2cc(CN3CC(C)(F)C3)nc(C3CC3)n2)c1
Aliases
BDBM695975 (preferred) 2-cyclopropyl-N-(3-((1S,2S)-1,2-difluoro-1-(4-methyl-4H-1,2,4-triazol-3-yl)propan-2-yl)phenyl)-6-((3-fluoro-3-methylazetidin-1-yl)methyl)pyrimidine-4-carboxamid (source_name) BDBM695975 (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:BDBM695975 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM695975 Open - 10.7270/Q2377F6P
PubChem CID164869486 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@H](F)[C@@](C)(F)c1cccc(NC(=O)c2cc(CN3CC(C)(F)C3)nc(C3CC3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034590/BDB034590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034590/BDB034590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034590/BDB034590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034590/BDB034590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034590/BDB034590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM695975 IC50 2300 nM Low DOI: 10.7270/Q2377F6P 1