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BDBM688138

E3L034309
Internal ID: BDB034309
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034309/BDB034309.sdf
Basic Properties
Compound ID
E3L034309
Internal ID
BDB034309
Molecular formula
C22H20F3N3S
Molecular weight
415.484000
Exact mass
415.133003
XLogP
6.0601
TPSA
36.9500
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
IOINTECRKWZEPE-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccc2c(NCCCNCc3cc4ccccc4s3)ccnc2c1
Aliases
BDBM688138 (preferred) N-(1-benzothiophen-2-ylmethyl)-N'-[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine (source_name) BDBM688138 (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:BDBM688138 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688138 Open - 10.7270/Q2PC36P6
PubChem CID172056998 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccc2c(NCCCNCc3cc4ccccc4s3)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034309/BDB034309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034309/BDB034309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034309/BDB034309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034309/BDB034309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034309/BDB034309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688138 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1