< Back to small molecule database

BDBM774983

E3L041556
Internal ID: BDB041556
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041556/BDB041556.sdf
Basic Properties
Compound ID
E3L041556
Internal ID
BDB041556
Molecular formula
C31H37F3N6OS
Molecular weight
598.739000
Exact mass
598.270165
XLogP
6.4492
TPSA
67.1500
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
AGPYJRMZABEVNN-PBWJEYPYSA-N
SMILES
CCSc1cc([C@]2(c3nncn3C)C[C@H](C)C2)cc(N2Cc3c(cc(CN4CCC[C@H](C)C4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM774983 (preferred) BDBM774983 (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:BDBM774983 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774983 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCSc1cc([C@]2(c3nncn3C)C[C@H](C)C2)cc(N2Cc3c(cc(CN4CCC[C@H](C)C4)cc3C(F)(F)F)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041556/BDB041556.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041556/BDB041556.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041556/BDB041556.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041556/BDB041556.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041556/BDB041556.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM774983 IC50 60 nM High DOI: 10.7270/Q26D5ZSD 1