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BDBM710729

E3L035438
Internal ID: BDB035438
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035438/BDB035438.sdf
Basic Properties
Compound ID
E3L035438
Internal ID
BDB035438
Molecular formula
C33H39F3N6O3
Molecular weight
624.708000
Exact mass
624.303574
XLogP
5.8378
TPSA
94.4000
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
45 / 7
Activity summary
IC50 unknown 32.00000000 nM
1 activity record(s) imported
InChIKey
JAJJGVWYJBWVIX-FVQXVRMNSA-N
SMILES
CO[C@H]1C[C@](c2cc(OC3CCCC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1
Aliases
BDBM710729 (preferred) BDBM710729 (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:BDBM710729 medium
; target=Tyrosine-protein kinase Lck
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710729 Open - 10.7270/Q2G44VSH
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@H]1C[C@](c2cc(OC3CCCC3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)(c2nncn2C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035438/BDB035438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035438/BDB035438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035438/BDB035438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035438/BDB035438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035438/BDB035438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Tyrosine-protein kinase Lck
Q13191
E3 ligase component 		BindingDB:BDBM710729 IC50 32 nM High DOI: 10.7270/Q2G44VSH 1