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US20240425497, Example 45

E3L035319
Internal ID: BDB035319
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB035319/BDB035319.sdf
Basic Properties
Compound ID
E3L035319
Internal ID
BDB035319
Molecular formula
C31H33FN8O2
Molecular weight
568.657000
Exact mass
568.271051
XLogP
3.8892
TPSA
115.8400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
42 / 7
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
HEKNRJKRJWAAJH-SFHVURJKSA-N
SMILES
C[C@H]1CCCN(Cc2cc3c(C#N)cn(-c4cc(-c5c(C(=O)N6CC(F)C6)cnn5C)cc(C5CC5)n4)c(=O)c3[nH]2)C1
Aliases
BDBM708717 (preferred) US20240425497, Example 45 (source_name) BDBM708717 (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:BDBM708717 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM708717 Open - 10.7270/Q2FB57G5
PubChem CID172580965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1CCCN(Cc2cc3c(C#N)cn(-c4cc(-c5c(C(=O)N6CC(F)C6)cnn5C)cc(C5CC5)n4)c(=O)c3[nH]2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035319/BDB035319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035319/BDB035319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035319/BDB035319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035319/BDB035319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035319/BDB035319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM708717 IC50 <100 nM High DOI: 10.7270/Q2FB57G5 1