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BDBM710661

E3L035370
Internal ID: BDB035370
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035370/BDB035370.sdf
Basic Properties
Compound ID
E3L035370
Internal ID
BDB035370
Molecular formula
C31H38F2N6O2
Molecular weight
564.681000
Exact mass
564.302431
XLogP
4.4634
TPSA
66.7300
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 5100.00000000 nM
1 activity record(s) imported
InChIKey
JRZCPGJUGHWRQT-VSGBNLITSA-N
SMILES
CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)F)c1)CN(c1cccc([C@@H](c3nncn3C)C3COC3)c1)C2=O
Aliases
BDBM710661 (preferred) 6-(((S)-2-isopropyl-4-methylpiperazin-1-yl)methyl)-2-(3-((S)-(4-methyl-4H-1,2,4-triazol-3-yl)(oxetan-3-yl)methyl)phenyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM710661 (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:BDBM710661 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710661 Open - 10.7270/Q2G44VSH
PubChem CID175664872 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H]1CN(C)CCN1Cc1cc2c(c(C(F)F)c1)CN(c1cccc([C@@H](c3nncn3C)C3COC3)c1)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035370/BDB035370.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035370/BDB035370.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035370/BDB035370.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035370/BDB035370.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035370/BDB035370.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710661 IC50 5100 nM Low DOI: 10.7270/Q2G44VSH 1