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BDBM688318

E3L034478
Internal ID: BDB034478
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034478/BDB034478.sdf
Basic Properties
Compound ID
E3L034478
Internal ID
BDB034478
Molecular formula
C17H19NO6
Molecular weight
333.340000
Exact mass
333.121237
XLogP
2.1187
TPSA
94.1800
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 69930.00000000 nM
1 activity record(s) imported
InChIKey
XHLDGNAAXKMXKO-UHFFFAOYSA-N
SMILES
COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)O)ccc12
Aliases
BDBM688318 (preferred) 1-(4,8-Dimethoxyfuro[2,3-b]quinolin-7-yl)oxybutane-2,3-diol (source_name) BDBM688318 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9HCI5 MAGEE1;HCA1;KIAA1587
Melanoma-associated antigen E1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM688318 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688318 Open - 10.7270/Q2PC36P6
PubChem CID172057172 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034478/BDB034478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034478/BDB034478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034478/BDB034478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034478/BDB034478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034478/BDB034478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688318 IC50 >69930 nM Low DOI: 10.7270/Q2PC36P6 1