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BDBM50641989

E3L064908
Internal ID: BDB064908
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064908/BDB064908.sdf
Basic Properties
Compound ID
E3L064908
Internal ID
BDB064908
Molecular formula
C28H28N4O11
Molecular weight
596.549000
Exact mass
596.175458
XLogP
2.6728
TPSA
180.1000
HBA / HBD
11 / 1
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 3600.00000000 nM
1 activity record(s) imported
InChIKey
BMHPAPCXOIHBQQ-PGGUUEOZSA-N
SMILES
CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)COc1ccc2cc3c(c(CC(=O)O)c2n1)OCO3
Aliases
BDBM50641989 (preferred) 2-[6-[2-[(2R,5S)-2-(2-ethoxy-3-methoxy-5-nitrophenyl)-3,5-dimethyl-4-oxoimidazolidin-1-yl]-2-oxoethoxy]-[1,3]dioxolo[4,5-g]quinolin-4-yl]acetic acid (source_name) BDBM50641989 (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:BDBM50641989 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50641989 Open - 10.7270/Q2RF60P5 PMID: 38894924
PubChem CID177381706 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)COc1ccc2cc3c(c(CC(=O)O)c2n1)OCO3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064908/BDB064908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064908/BDB064908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064908/BDB064908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064908/BDB064908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064908/BDB064908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641989 IC50 3600 nM Low DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1