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BDBM50641994

E3L064913
Internal ID: BDB064913
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064913/BDB064913.sdf
Basic Properties
Compound ID
E3L064913
Internal ID
BDB064913
Molecular formula
C28H29BrN4O10
Molecular weight
661.462000
Exact mass
660.106705
XLogP
3.7152
TPSA
170.8700
HBA / HBD
10 / 1
Rotatable bonds
11
Heavy atoms / rings
43 / 4
Activity summary
IC50 unknown 650.00000000 nM
1 activity record(s) imported
InChIKey
AYUAFZQMPRNAQC-PGGUUEOZSA-N
SMILES
CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1nc2c(CC(=O)O)c(OC)ccc2cc1Br
Aliases
BDBM50641994 (preferred) 2-[3-bromo-2-[2-[(2R,5S)-2-(2-ethoxy-3-methoxy-5-nitrophenyl)-3,5-dimethyl-4-oxoimidazolidin-1-yl]-2-oxoethoxy]-7-methoxyquinolin-8-yl]acetic acid (source_name) BDBM50641994 (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:BDBM50641994 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50641994 Open - 10.7270/Q2RF60P5 PMID: 38894924
PubChem CID177381711 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1nc2c(CC(=O)O)c(OC)ccc2cc1Br keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064913/BDB064913.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064913/BDB064913.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064913/BDB064913.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064913/BDB064913.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064913/BDB064913.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641994 IC50 650 nM Moderate DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1