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BDBM774971

E3L041544
Internal ID: BDB041544
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041544/BDB041544.sdf
Basic Properties
Compound ID
E3L041544
Internal ID
BDB041544
Molecular formula
C30H35F3N6O2S
Molecular weight
600.711000
Exact mass
600.249430
XLogP
5.2439
TPSA
76.3800
HBA / HBD
7 / 0
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
XUOPGQOISUIWDU-IBGZPJMESA-N
SMILES
CCSc1cc(C2(Cc3nncn3C)COC2)cc(N2Cc3c(cc(CN4CCC[C@H](C)C4)cc3C(F)(F)F)C2=O)n1
Aliases
BDBM774971 (preferred) BDBM774971 (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:BDBM774971 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM774971 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCSc1cc(C2(Cc3nncn3C)COC2)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/BDB041544/BDB041544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041544/BDB041544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041544/BDB041544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041544/BDB041544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041544/BDB041544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM774971 IC50 12 nM High DOI: 10.7270/Q26D5ZSD 1