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BDBM774980

E3L041553
Internal ID: BDB041553
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041553/BDB041553.sdf
Basic Properties
Compound ID
E3L041553
Internal ID
BDB041553
Molecular formula
C36H43F3N8O4S
Molecular weight
740.853000
Exact mass
740.308008
XLogP
3.6070
TPSA
117.0000
HBA / HBD
9 / 0
Rotatable bonds
10
Heavy atoms / rings
52 / 7
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
KRRRUUCHDAYAOD-VWLOTQADSA-N
SMILES
C#CCCS(=O)(=O)N1CCN(c2cc(C3(Cc4nncn4C)COC3)cc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)n2)CC1
Aliases
BDBM774980 (preferred) BDBM774980 (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:BDBM774980 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774980 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCCS(=O)(=O)N1CCN(c2cc(C3(Cc4nncn4C)COC3)cc(N3Cc4c(cc(CN5CCC[C@H](C)C5)cc4C(F)(F)F)C3=O)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041553/BDB041553.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041553/BDB041553.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041553/BDB041553.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041553/BDB041553.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041553/BDB041553.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM774980 IC50 12 nM High DOI: 10.7270/Q26D5ZSD 1