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MAGE-A11 inhibitor SJ521054

E3L034327
Internal ID: BDB034327
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034327/BDB034327.sdf
Basic Properties
Compound ID
E3L034327
Internal ID
BDB034327
Molecular formula
C22H21F3N4
Molecular weight
398.432000
Exact mass
398.171831
XLogP
5.3267
TPSA
52.7400
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 400.00000000 nM
2 activity record(s) imported
InChIKey
RBESBYLARHUZNR-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccc2c(NCCCNCc3ccc4[nH]ccc4c3)ccnc2c1
Aliases
BDBM688156 (preferred) MAGE-A11 inhibitor SJ521054 (source_name) BDBM688156 (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:BDBM688156 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688156 Open - 10.7270/Q2PC36P6
PubChem CID162444646 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccc2c(NCCCNCc3ccc4[nH]ccc4c3)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034327/BDB034327.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034327/BDB034327.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034327/BDB034327.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034327/BDB034327.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034327/BDB034327.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688156 IC50 400 nM Moderate DOI: 10.7270/Q2PC36P6 2 source records