< Back to small molecule database

BDBM688176

E3L034345
Internal ID: BDB034345
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034345/BDB034345.sdf
Basic Properties
Compound ID
E3L034345
Internal ID
BDB034345
Molecular formula
C28H23F6N3O2
Molecular weight
547.499000
Exact mass
547.169446
XLogP
7.2599
TPSA
55.4100
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 9020.00000000 nM
1 activity record(s) imported
InChIKey
DXYCPENFJZFBBY-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)cc(C(F)(F)F)c1
Aliases
BDBM688176 (preferred) N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[3,5-bis(trifluoromethyl)phenyl]-4-quinolyl]propane-1,3-diamine (source_name) BDBM688176 (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:BDBM688176 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688176 Open - 10.7270/Q2PC36P6
PubChem CID56594620 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)cc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034345/BDB034345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034345/BDB034345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034345/BDB034345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034345/BDB034345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034345/BDB034345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688176 IC50 9020 nM Low DOI: 10.7270/Q2PC36P6 1