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BDBM688259

E3L034422
Internal ID: BDB034422
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034422/BDB034422.sdf
Basic Properties
Compound ID
E3L034422
Internal ID
BDB034422
Molecular formula
C27H29N3O4
Molecular weight
459.546000
Exact mass
459.215806
XLogP
5.3417
TPSA
84.8700
HBA / HBD
7 / 3
Rotatable bonds
11
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
OXOAJWLOPVKOCY-UHFFFAOYSA-N
SMILES
COc1ccccc1Oc1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1
Aliases
BDBM688259 (preferred) 2-Methoxy-6-[[3-[[7-(2-methoxyphenoxy)-4-quinolyl]amino]propylamino]methyl]phenol (source_name) BDBM688259 (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:BDBM688259 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688259 Open - 10.7270/Q2PC36P6
PubChem CID56593943 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1Oc1ccc2c(NCCCNCc3cccc(OC)c3O)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034422/BDB034422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034422/BDB034422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034422/BDB034422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034422/BDB034422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034422/BDB034422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688259 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1