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BDBM695960

E3L034576
Internal ID: BDB034576
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB034576/BDB034576.sdf
Basic Properties
Compound ID
E3L034576
Internal ID
BDB034576
Molecular formula
C26H29F2N7O2
Molecular weight
509.561000
Exact mass
509.235080
XLogP
3.2574
TPSA
98.0600
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 510.00000000 nM
1 activity record(s) imported
InChIKey
YNZKORFXUFIALE-OAQYLSRUSA-N
SMILES
Cn1cnnc1[C@@H](F)C1(c2cccc(NC(=O)c3cc(CN4CC(C)(F)C4)nc(C4CC4)n3)c2)COC1
Aliases
BDBM695960 (preferred) 2-cyclopropyl-6-[(3-fluoro-3-methyl-azetidin-1-yl)methyl]-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide (source_name) BDBM695960 (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:BDBM695960 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM695960 Open - 10.7270/Q2377F6P
PubChem CID164869468 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(CN4CC(C)(F)C4)nc(C4CC4)n3)c2)COC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034576/BDB034576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034576/BDB034576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034576/BDB034576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034576/BDB034576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034576/BDB034576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM695960 IC50 510 nM Moderate DOI: 10.7270/Q2377F6P 1