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Primaquine

E3L003408
Internal ID: BDB003408
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB003408/BDB003408.sdf
Basic Properties
Compound ID
E3L003408
Internal ID
BDB003408
Molecular formula
C15H21N3O
Molecular weight
259.353000
Exact mass
259.168462
XLogP
2.7827
TPSA
60.1700
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 19034.00000000 nM
1 activity record(s) imported
InChIKey
INDBQLZJXZLFIT-UHFFFAOYSA-N
SMILES
COc1cc(NC(C)CCCN)c2ncccc2c1
Aliases
BDBM71542 (preferred) Primaquine (source_name) BDBM71542 (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:BDBM71542 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71542 Open - 10.7270/Q2PC36P6
PubChem CID4908 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(NC(C)CCCN)c2ncccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003408/BDB003408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003408/BDB003408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003408/BDB003408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003408/BDB003408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003408/BDB003408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM71542 IC50 19034 nM Low DOI: 10.7270/Q2PC36P6 1