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BDBM50641977

E3L064896
Internal ID: BDB064896
Activity data available Local docking-ready structure
Dock with Q13191
Structure
/e3_file/ligand_db/generated/BDB064896/BDB064896.sdf
Basic Properties
Compound ID
E3L064896
Internal ID
BDB064896
Molecular formula
C34H35N3O13
Molecular weight
693.662000
Exact mass
693.216988
XLogP
3.6846
TPSA
204.5100
HBA / HBD
11 / 2
Rotatable bonds
12
Heavy atoms / rings
50 / 5
Activity summary
IC50 unknown 6900.00000000 nM
1 activity record(s) imported
InChIKey
UIAYAWTZDVKNPA-MGBGTMOVSA-N
SMILES
COc1ccc2c(c1CC(=O)O)Oc1c(ccc(OC)c1CC(=O)N1CC(=O)N(C)[C@H]1c1cc([N+](=O)[O-])cc(OC)c1OCC(=O)O)C2(C)C
Aliases
BDBM50641977 (preferred) 2-[5-[2-[(2R)-2-[2-(carboxymethoxy)-3-methoxy-5-nitrophenyl]-3-methyl-4-oxoimidazolidin-1-yl]-2-oxoethyl]-3,6-dimethoxy-9,9-dimethylxanthen-4-yl]acetic acid (source_name) BDBM50641977 (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:BDBM50641977 medium
; target=E3 ubiquitin-protein ligase CBL-B
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50641977 Open - 10.7270/Q2RF60P5 PMID: 38894924
PubChem CID177381694 Open -
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)N1CC(=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/BDB064896/BDB064896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064896/BDB064896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064896/BDB064896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064896/BDB064896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064896/BDB064896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase CBL-B
Q13191
E3 ligase component 		BindingDB:BDBM50641977 IC50 6900 nM Low DOI: 10.7270/Q2RF60P5
PMID: 38894924 		1