< Back to small molecule database

BDBM50641981

E3L064900
Internal ID: BDB064900
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064900/BDB064900.sdf
Basic Properties
Compound ID
E3L064900
Internal ID
BDB064900
Molecular formula
C35H38N4O9
Molecular weight
658.708000
Exact mass
658.263879
XLogP
5.4474
TPSA
153.7000
HBA / HBD
10 / 0
Rotatable bonds
10
Heavy atoms / rings
48 / 5
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
BXZXOKFIFNVNBL-DUTUXMCTSA-N
SMILES
CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC#N)C2(C)C
Aliases
BDBM50641981 (preferred) 2-[5-[2-[(2R,5S)-2-(2-ethoxy-3-methoxy-5-nitrophenyl)-3,5-dimethyl-4-oxoimidazolidin-1-yl]-2-oxoethyl]-3,6-dimethoxy-9,9-dimethylxanthen-4-yl]acetonitrile (source_name) BDBM50641981 (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:BDBM50641981 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50641981 Open - 10.7270/Q2RF60P5 PMID: 38894924
PubChem CID177381698 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)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC#N)C2(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064900/BDB064900.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064900/BDB064900.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064900/BDB064900.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064900/BDB064900.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064900/BDB064900.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641981 IC50 >20000 nM Low DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1