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BDBM688109

E3L034280
Internal ID: BDB034280
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034280/BDB034280.sdf
Basic Properties
Compound ID
E3L034280
Internal ID
BDB034280
Molecular formula
C24H25N3O3
Molecular weight
403.482000
Exact mass
403.189592
XLogP
5.2205
TPSA
68.5500
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
30 / 4
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
BGDNFVNBVKOWAX-UHFFFAOYSA-N
SMILES
COc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
Aliases
BDBM688109 (preferred) N-[3-[[7-(4-Methoxyphenoxy)-4-quinolyl]amino]propyl]furan-2-carboxamide (source_name) BDBM688109 (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:BDBM688109 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688109 Open - 10.7270/Q2PC36P6
PubChem CID56595007 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034280/BDB034280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034280/BDB034280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034280/BDB034280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034280/BDB034280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034280/BDB034280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688109 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1