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BDBM688319

E3L034479
Internal ID: BDB034479
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034479/BDB034479.sdf
Basic Properties
Compound ID
E3L034479
Internal ID
BDB034479
Molecular formula
C19H26N2O3
Molecular weight
330.428000
Exact mass
330.194343
XLogP
3.6404
TPSA
54.8200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 69930.00000000 nM
1 activity record(s) imported
InChIKey
OKANURXPTRDENB-UHFFFAOYSA-N
SMILES
COc1ccc(OC)c2c(O)c(CN3CCCCC3C)c(C)nc12
Aliases
BDBM688319 (preferred) 5,8-Dimethoxy-2-methyl-3-[(2-methylpiperidyl)methyl]quinolin-4-ol (source_name) BDBM688319 (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:BDBM688319 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688319 Open - 10.7270/Q2PC36P6
PubChem CID3652304 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC)c2c(O)c(CN3CCCCC3C)c(C)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034479/BDB034479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034479/BDB034479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034479/BDB034479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034479/BDB034479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034479/BDB034479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688319 IC50 >69930 nM Low DOI: 10.7270/Q2PC36P6 1