< Back to small molecule database

BDBM50641973

E3L064892
Internal ID: BDB064892
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064892/BDB064892.sdf
Basic Properties
Compound ID
E3L064892
Internal ID
BDB064892
Molecular formula
C35H37N3O13
Molecular weight
707.689000
Exact mass
707.232638
XLogP
4.0731
TPSA
204.5100
HBA / HBD
11 / 2
Rotatable bonds
12
Heavy atoms / rings
51 / 5
Activity summary
IC50 > 20000.00000000 nM
2 activity record(s) imported
InChIKey
PGHDTEOXCASCRK-GTOJURISSA-N
SMILES
COc1ccc2c(c1CC(=O)O)Oc1c(ccc(OC)c1CC(=O)N1[C@@H](C)C(=O)N(C)[C@@H]1c1cc([N+](=O)[O-])cc(OC)c1OCC(=O)O)C2(C)C
Aliases
BDBM50641973 (preferred) BDBM50641973 (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:BDBM50641973 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50641973 Open - 10.7270/Q2RF60P5 PMID: 38894924
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2c(c1CC(=O)O)Oc1c(ccc(OC)c1CC(=O)N1[C@@H](C)C(=O)N(C)[C@@H]1c1cc([N+](=O)[O-])cc(OC)c1OCC(=O)O)C2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064892/BDB064892.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064892/BDB064892.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064892/BDB064892.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064892/BDB064892.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064892/BDB064892.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641973 IC50 >20000 nM Low DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641973 Kd 44000 nM Low DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1