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BDBM710796

E3L035504
Internal ID: BDB035504
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035504/BDB035504.sdf
Basic Properties
Compound ID
E3L035504
Internal ID
BDB035504
Molecular formula
C31H30F3N5O2
Molecular weight
561.608000
Exact mass
561.235160
XLogP
5.3107
TPSA
83.2800
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 6
Activity summary
IC50 unknown 20000.00000000 nM
1 activity record(s) imported
InChIKey
RUQRYDVNNMGHDM-PMERELPUSA-N
SMILES
Cn1cnnc1[C@](O)(c1ccccc1)c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1
Aliases
BDBM710796 (preferred) (S)-2-(3-(hydroxy(4-methyl-4H-1,2,4-triazol-3-yl)(phenyl)methyl)phenyl)-6-(((1-methylcyclobutyl)amino)methyl)-4-(trifluoromethyl)isoindolin-1-one (source_name) BDBM710796 (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:BDBM710796 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710796 Open - 10.7270/Q2G44VSH
PubChem CID168262667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1[C@](O)(c1ccccc1)c1cccc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035504/BDB035504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035504/BDB035504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035504/BDB035504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035504/BDB035504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035504/BDB035504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710796 IC50 20000 nM Low DOI: 10.7270/Q2G44VSH 1