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BDBM585794

E3L029294
Internal ID: BDB029294
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB029294/BDB029294.sdf
Basic Properties
Compound ID
E3L029294
Internal ID
BDB029294
Molecular formula
C25H27N7O
Molecular weight
441.539000
Exact mass
441.227708
XLogP
3.8474
TPSA
109.3800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
WMCOEMPWXJRFMB-PLQXJYEYSA-N
SMILES
Cc1cc(C(=O)Nc2cccc([C@]3(Cc4nncn4C)C[C@](C)(C#N)C3)c2)nc(C2CC2)n1
Aliases
BDBM585794 (preferred) BDBM585794 (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:BDBM585794 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM585794 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@](C)(C#N)C3)c2)nc(C2CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029294/BDB029294.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029294/BDB029294.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029294/BDB029294.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029294/BDB029294.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029294/BDB029294.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM585794 IC50 12 nM High DOI: 10.7270/Q2280CGT 1