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BDBM688162

E3L034332
Internal ID: BDB034332
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034332/BDB034332.sdf
Basic Properties
Compound ID
E3L034332
Internal ID
BDB034332
Molecular formula
C27H24F3N3O2
Molecular weight
479.502000
Exact mass
479.182062
XLogP
6.2411
TPSA
55.4100
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 4070.00000000 nM
2 activity record(s) imported
InChIKey
DOONSWGMOUJYBW-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)cc1
Aliases
BDBM688162 (preferred) N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[4-(trifluoromethyl)phenyl]-4-quinolyl]propane-1,3-diamine (source_name) BDBM688162 (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:BDBM688162 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688162 Open - 10.7270/Q2PC36P6
PubChem CID56594358 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccc(-c2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034332/BDB034332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034332/BDB034332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034332/BDB034332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034332/BDB034332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034332/BDB034332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688162 IC50 15710 nM Low DOI: 10.7270/Q2PC36P6 1
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688162 IC50 4070 nM Low DOI: 10.7270/Q2PC36P6 1