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BDBM688292

E3L034454
Internal ID: BDB034454
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034454/BDB034454.sdf
Basic Properties
Compound ID
E3L034454
Internal ID
BDB034454
Molecular formula
C21H19F6N3O
Molecular weight
443.391000
Exact mass
443.143232
XLogP
5.7440
TPSA
46.1800
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
GKYVEHBASONKDD-UHFFFAOYSA-N
SMILES
FC(F)(F)Oc1cccc(CNCCCNc2ccnc3cc(C(F)(F)F)ccc23)c1
Aliases
BDBM688292 (preferred) N-[[3-(trifluoromethoxy)phenyl]methyl]-N'-[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine (source_name) BDBM688292 (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:BDBM688292 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688292 Open - 10.7270/Q2PC36P6
PubChem CID162444613 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)Oc1cccc(CNCCCNc2ccnc3cc(C(F)(F)F)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034454/BDB034454.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034454/BDB034454.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034454/BDB034454.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034454/BDB034454.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034454/BDB034454.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688292 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1