< Back to small molecule database

BDBM50641987

E3L064906
Internal ID: BDB064906
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064906/BDB064906.sdf
Basic Properties
Compound ID
E3L064906
Internal ID
BDB064906
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 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
SJXFJMKMKAUUQT-PGGUUEOZSA-N
SMILES
CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1ccc2cc(Br)c(OC)c(CC(=O)O)c2n1
Aliases
BDBM50641987 (preferred) 2-[6-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) BDBM50641987 (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:BDBM50641987 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50641987 Open - 10.7270/Q2RF60P5 PMID: 38894924
PubChem CID177381704 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)COc1ccc2cc(Br)c(OC)c(CC(=O)O)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064906/BDB064906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064906/BDB064906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064906/BDB064906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064906/BDB064906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064906/BDB064906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641987 IC50 >20000 nM Low DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1