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BDBM775027

E3L041600
Internal ID: BDB041600
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB041600/BDB041600.sdf
Basic Properties
Compound ID
E3L041600
Internal ID
BDB041600
Molecular formula
C31H41N7O3S
Molecular weight
591.782000
Exact mass
591.299159
XLogP
4.1537
TPSA
113.3200
HBA / HBD
8 / 1
Rotatable bonds
8
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 550.00000000 nM
1 activity record(s) imported
InChIKey
PGJDWAJKJOODBJ-VAKBQEFHSA-N
SMILES
CCNc1cc([C@]2(c3nncn3C)C[C@@H](C)C2)cc(N2Cc3c(cc(CN4CCC[C@H](C)C4)cc3S(C)(=O)=O)C2=O)n1
Aliases
BDBM775027 (preferred) BDBM775027 (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:BDBM775027 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM775027 Open - 10.7270/Q26D5ZSD
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNc1cc([C@]2(c3nncn3C)C[C@@H](C)C2)cc(N2Cc3c(cc(CN4CCC[C@H](C)C4)cc3S(C)(=O)=O)C2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041600/BDB041600.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041600/BDB041600.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041600/BDB041600.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041600/BDB041600.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041600/BDB041600.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM775027 IC50 550 nM Moderate DOI: 10.7270/Q26D5ZSD 1