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BDBM710740

E3L035449
Internal ID: BDB035449
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035449/BDB035449.sdf
Basic Properties
Compound ID
E3L035449
Internal ID
BDB035449
Molecular formula
C31H35F3N6O3S
Molecular weight
628.721000
Exact mass
628.244345
XLogP
4.3680
TPSA
100.4300
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
44 / 7
Activity summary
IC50 unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
YWCKMNUFFBLOPH-UHFFFAOYSA-N
SMILES
Cn1cnnc1C1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC2(CN(S(C)(=O)=O)C2)C1
Aliases
BDBM710740 (preferred) BDBM710740 (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:BDBM710740 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710740 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnnc1C1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC2(CN(S(C)(=O)=O)C2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035449/BDB035449.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035449/BDB035449.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035449/BDB035449.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035449/BDB035449.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035449/BDB035449.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710740 IC50 1300 nM Low DOI: 10.7270/Q2G44VSH 1