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BDBM585773

E3L029286
Internal ID: BDB029286
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB029286/BDB029286.sdf
Basic Properties
Compound ID
E3L029286
Internal ID
BDB029286
Molecular formula
C24H25N7O
Molecular weight
427.512000
Exact mass
427.212058
XLogP
3.4573
TPSA
109.3800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1.50000000 nM
3 activity record(s) imported
InChIKey
AVHROJXYFUWPQG-BCTVQRCUSA-N
SMILES
Cc1cc(C(=O)Nc2cccc([C@]3(Cc4nncn4C)C[C@@H](C#N)C3)c2)nc(C2CC2)n1
Aliases
BDBM585773 (preferred) BDBM585773 (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:BDBM585773 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM585773 Open - 10.7270/Q2280CGT
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cccc([C@]3(Cc4nncn4C)C[C@@H](C#N)C3)c2)nc(C2CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029286/BDB029286.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029286/BDB029286.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029286/BDB029286.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029286/BDB029286.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029286/BDB029286.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585773 IC50 1.5 nM Very high DOI: 10.7270/Q2280CGT 1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585773 IC50 3 nM Very high DOI: 10.7270/Q2280CGT 1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585773 IC50 3.5 nM Very high DOI: 10.7270/Q2280CGT 1