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BDBM688260

E3L034423
Internal ID: BDB034423
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034423/BDB034423.sdf
Basic Properties
Compound ID
E3L034423
Internal ID
BDB034423
Molecular formula
C27H27N3O4
Molecular weight
457.530000
Exact mass
457.200156
XLogP
5.3562
TPSA
73.8700
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
FOSDHOOBULOCGL-UHFFFAOYSA-N
SMILES
COc1ccccc1Oc1ccc2c(NCCCNCc3cccc4c3OCO4)ccnc2c1
Aliases
BDBM688260 (preferred) N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(2-methoxyphenoxy)-4-quinolyl]propane-1,3-diamine (source_name) BDBM688260 (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:BDBM688260 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688260 Open - 10.7270/Q2PC36P6
PubChem CID56595283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1Oc1ccc2c(NCCCNCc3cccc4c3OCO4)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034423/BDB034423.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034423/BDB034423.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034423/BDB034423.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034423/BDB034423.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034423/BDB034423.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688260 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1