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Tafenoquine

E3L034476
Internal ID: BDB034476
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034476/BDB034476.sdf
Basic Properties
Compound ID
E3L034476
Internal ID
BDB034476
Molecular formula
C24H28F3N3O3
Molecular weight
463.500000
Exact mass
463.208276
XLogP
5.9108
TPSA
78.6300
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 3
Activity summary
IC50 > 65734.00000000 nM
1 activity record(s) imported
InChIKey
LBHLFPGPEGDCJG-UHFFFAOYSA-N
SMILES
COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1
Aliases
BDBM688316 (preferred) Tafenoquine (source_name) BDBM688316 (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:BDBM688316 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688316 Open - 10.7270/Q2PC36P6
PubChem CID115358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034476/BDB034476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034476/BDB034476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034476/BDB034476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034476/BDB034476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034476/BDB034476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688316 IC50 >65734 nM Low DOI: 10.7270/Q2PC36P6 1