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BDBM50642753

E3L064932
Internal ID: BDB064932
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064932/BDB064932.sdf
Basic Properties
Compound ID
E3L064932
Internal ID
BDB064932
Molecular formula
C23H24N4O3
Molecular weight
404.470000
Exact mass
404.184841
XLogP
3.7218
TPSA
90.1400
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 5
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
HKRBJBLHHFYFBE-UHFFFAOYSA-N
SMILES
Cc1cc(C(=O)Nc2cccc(C3(Cc4nocc4C)COC3)c2)nc(C2CC2)n1
Aliases
BDBM50642753 (preferred) 2-cyclopropyl-6-methyl-N-[3-[3-[(4-methyl-1,2-oxazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide (source_name) BDBM50642753 (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:BDBM50642753 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50642753 Open - 10.7270/Q2930ZTS PMID: 38181380
PubChem CID139350360 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cccc(C3(Cc4nocc4C)COC3)c2)nc(C2CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064932/BDB064932.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064932/BDB064932.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064932/BDB064932.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064932/BDB064932.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064932/BDB064932.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50642753 IC50 <100 nM High DOI: 10.7270/Q2930ZTS
PMID: 38181380 		1