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BDBM50646115

E3L065038
Internal ID: BDB065038
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB065038/BDB065038.sdf
Basic Properties
Compound ID
E3L065038
Internal ID
BDB065038
Molecular formula
C21H25N5O2
Molecular weight
379.464000
Exact mass
379.200825
XLogP
3.1750
TPSA
87.2200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
RDBOXUQBSWYKLE-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2cccc(C3(C)CCNC(=O)N3C)c2)nc(C2CC2)n1
Aliases
BDBM50646115 (preferred) 2-cyclopropyl-N-[3-(3,4-dimethyl-2-oxo-1,3-diazinan-4-yl)phenyl]-6-methylpyrimidine-4-carboxamide (source_name) BDBM50646115 (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:BDBM50646115 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646115 Open - 10.7270/Q2VQ37CK PMID: 39132828
PubChem CID177377722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cccc(C3(C)CCNC(=O)N3C)c2)nc(C2CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065038/BDB065038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065038/BDB065038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065038/BDB065038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065038/BDB065038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065038/BDB065038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50646115 IC50 >100000 nM Low DOI: 10.7270/Q2VQ37CK
PMID: 39132828 		1