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BDBM723400

E3L036002
Internal ID: BDB036002
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB036002/BDB036002.sdf
Basic Properties
Compound ID
E3L036002
Internal ID
BDB036002
Molecular formula
C23H26N6O
Molecular weight
402.502000
Exact mass
402.216809
XLogP
3.9752
TPSA
85.5900
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 unknown 65.00000000 nM
1 activity record(s) imported
InChIKey
LIRJTOLUYPZNAU-HXUWFJFHSA-N
SMILES
Cc1cc(C(=O)Nc2cccc([C@H](c3nncn3C)C3CCC3)c2)nc(C2CC2)n1
Aliases
BDBM723400 (preferred) N-[3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-cyclopropyl-6-methylpyrimidine-4-carboxamide (source_name) BDBM723400 (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:BDBM723400 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM723400 Open - 10.7270/Q2251PQ1
PubChem CID155449678 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cccc([C@H](c3nncn3C)C3CCC3)c2)nc(C2CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036002/BDB036002.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036002/BDB036002.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036002/BDB036002.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036002/BDB036002.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036002/BDB036002.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM723400 IC50 65 nM High DOI: 10.7270/Q2251PQ1 1