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BDBM688225

E3L034389
Internal ID: BDB034389
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034389/BDB034389.sdf
Basic Properties
Compound ID
E3L034389
Internal ID
BDB034389
Molecular formula
C29H32FN3O3
Molecular weight
489.591000
Exact mass
489.242770
XLogP
5.5823
TPSA
64.6400
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 33770.00000000 nM
1 activity record(s) imported
InChIKey
HEHXIXDFPNMROB-UHFFFAOYSA-N
SMILES
COc1cc(Cc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc(OC)c1
Aliases
BDBM688225 (preferred) N'-[7-[(3,5-dimethoxyphenyl)methyl]quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]propane-1,3-diamine (source_name) BDBM688225 (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:BDBM688225 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688225 Open - 10.7270/Q2PC36P6
PubChem CID162444639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cc2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034389/BDB034389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034389/BDB034389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034389/BDB034389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034389/BDB034389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034389/BDB034389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688225 IC50 33770 nM Low DOI: 10.7270/Q2PC36P6 1