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BDBM50644677

E3L064988
Internal ID: BDB064988
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064988/BDB064988.sdf
Basic Properties
Compound ID
E3L064988
Internal ID
BDB064988
Molecular formula
C30H34N4O2
Molecular weight
482.628000
Exact mass
482.268176
XLogP
5.6451
TPSA
72.9500
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
36 / 6
Activity summary
IC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
KTQXWMYOQVQUSK-ZOXYEEGJSA-N
SMILES
Cc1cc(CNC2(C)CCC2)cc2c(=O)c(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)coc12
Aliases
BDBM50644677 (preferred) BDBM50644677 (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:BDBM50644677 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50644677 Open - 10.7270/Q24Q80M6 PMID: 38457911
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CNC2(C)CCC2)cc2c(=O)c(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)coc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064988/BDB064988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064988/BDB064988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064988/BDB064988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064988/BDB064988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064988/BDB064988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644677 IC50 10 nM Very high DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50644677 IC50 13 nM High DOI: 10.7270/Q24Q80M6
PMID: 38457911 		1