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BDBM50646118

E3L065041
Internal ID: BDB065041
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB065041/BDB065041.sdf
Basic Properties
Compound ID
E3L065041
Internal ID
BDB065041
Molecular formula
C22H24N4O3
Molecular weight
392.459000
Exact mass
392.184841
XLogP
3.6499
TPSA
93.2100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
LSHOZLJIDDUIQL-JOCHJYFZSA-N
SMILES
Cc1cc(C(=O)Nc2cccc([C@]3(C4CC4)CCNC(=O)O3)c2)nc(C2CC2)n1
Aliases
BDBM50646118 (preferred) 2-cyclopropyl-N-[3-[(6R)-6-cyclopropyl-2-oxo-1,3-oxazinan-6-yl]phenyl]-6-methylpyrimidine-4-carboxamide (source_name) BDBM50646118 (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:BDBM50646118 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646118 Open - 10.7270/Q2VQ37CK PMID: 39132828
PubChem CID177377725 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C(=O)Nc2cccc([C@]3(C4CC4)CCNC(=O)O3)c2)nc(C2CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065041/BDB065041.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065041/BDB065041.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065041/BDB065041.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065041/BDB065041.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065041/BDB065041.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50646118 IC50 170 nM Moderate DOI: 10.7270/Q2VQ37CK
PMID: 39132828 		1