< Back to small molecule database

BDBM50646117

E3L065040
Internal ID: BDB065040
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB065040/BDB065040.sdf
Basic Properties
Compound ID
E3L065040
Internal ID
BDB065040
Molecular formula
C21H24N4O3
Molecular weight
380.448000
Exact mass
380.184841
XLogP
3.6499
TPSA
93.2100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PVCBVOSRDBMIPM-OAQYLSRUSA-N
SMILES
CC[C@]1(c2cccc(NC(=O)c3cc(C)nc(C4CC4)n3)c2)CCNC(=O)O1
Aliases
BDBM50646117 (preferred) 2-cyclopropyl-N-[3-[(6R)-6-ethyl-2-oxo-1,3-oxazinan-6-yl]phenyl]-6-methylpyrimidine-4-carboxamide (source_name) BDBM50646117 (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:BDBM50646117 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646117 Open - 10.7270/Q2VQ37CK PMID: 39132828
PubChem CID177377724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@]1(c2cccc(NC(=O)c3cc(C)nc(C4CC4)n3)c2)CCNC(=O)O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065040/BDB065040.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065040/BDB065040.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065040/BDB065040.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065040/BDB065040.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065040/BDB065040.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50646117 IC50 >100000 nM Low DOI: 10.7270/Q2VQ37CK
PMID: 39132828 		1