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BDBM775032

E3L041605
Internal ID: BDB041605
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041605/BDB041605.sdf
Basic Properties
Compound ID
E3L041605
Internal ID
BDB041605
Molecular formula
C34H39F3N5O2+
Molecular weight
606.713000
Exact mass
606.305037
XLogP
5.6236
TPSA
71.2500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
DAXJEDDLHRPBRP-NFACIZQVSA-N
SMILES
C#CC[N+]1(C(CO)c2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c2)C3=O)CCC[C@H](C)C1
Aliases
BDBM775032 (preferred) BDBM775032 (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:BDBM775032 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775032 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CC[N+]1(C(CO)c2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c2)C3=O)CCC[C@H](C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041605/BDB041605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041605/BDB041605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041605/BDB041605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041605/BDB041605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041605/BDB041605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM775032 IC50 550 nM Moderate DOI: 10.7270/Q26D5ZSD 1