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BDBM688294

E3L034456
Internal ID: BDB034456
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034456/BDB034456.sdf
Basic Properties
Compound ID
E3L034456
Internal ID
BDB034456
Molecular formula
C21H20F3N3O2
Molecular weight
403.404000
Exact mass
403.150762
XLogP
4.5741
TPSA
55.4100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
WDRDFUKGNWRCLK-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccc2c(NCCCNCc3cccc4c3OCO4)ccnc2c1
Aliases
BDBM688294 (preferred) N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine (source_name) BDBM688294 (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:BDBM688294 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688294 Open - 10.7270/Q2PC36P6
PubChem CID162444654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccc2c(NCCCNCc3cccc4c3OCO4)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034456/BDB034456.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034456/BDB034456.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034456/BDB034456.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034456/BDB034456.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034456/BDB034456.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688294 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1