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BDBM710657

E3L035366
Internal ID: BDB035366
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035366/BDB035366.sdf
Basic Properties
Compound ID
E3L035366
Internal ID
BDB035366
Molecular formula
C31H36F3N7O2
Molecular weight
595.670000
Exact mass
595.288258
XLogP
4.9498
TPSA
97.2000
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
43 / 7
Activity summary
Kd unknown 1.30000000 nM
2 activity record(s) imported
InChIKey
IQTVWALDAQLAGA-UHFFFAOYSA-N
SMILES
CCNc1cc(C2(c3nncn3C)CC3(COC3)C2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM710657 (preferred) BDBM710657 (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:BDBM710657 medium
; target=E3 ubiquitin-protein ligase CBL-B; Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710657 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc(C2(c3nncn3C)CC3(COC3)C2)cc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035366/BDB035366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035366/BDB035366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035366/BDB035366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035366/BDB035366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035366/BDB035366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM710657 Kd 1.3 nM Very high DOI: 10.7270/Q2G44VSH 1
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710657 IC50 27 nM High DOI: 10.7270/Q2G44VSH 1