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BDBM688317

E3L034477
Internal ID: BDB034477
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034477/BDB034477.sdf
Basic Properties
Compound ID
E3L034477
Internal ID
BDB034477
Molecular formula
C20H19F4N3O
Molecular weight
393.384000
Exact mass
393.146425
XLogP
4.8643
TPSA
46.1800
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 67336.00000000 nM
1 activity record(s) imported
InChIKey
NTLXBOVOGKRMAV-UHFFFAOYSA-N
SMILES
Fc1ccc2c(NCCCNCc3ccc(OC(F)(F)F)cc3)ccnc2c1
Aliases
BDBM688317 (preferred) N'-(7-fluoroquinolin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine (source_name) BDBM688317 (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:BDBM688317 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688317 Open - 10.7270/Q2PC36P6
PubChem CID172430017 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Fc1ccc2c(NCCCNCc3ccc(OC(F)(F)F)cc3)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034477/BDB034477.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034477/BDB034477.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034477/BDB034477.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034477/BDB034477.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034477/BDB034477.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688317 IC50 >67336 nM Low DOI: 10.7270/Q2PC36P6 1