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BDBM688157

E3L034328
Internal ID: BDB034328
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034328/BDB034328.sdf
Basic Properties
Compound ID
E3L034328
Internal ID
BDB034328
Molecular formula
C25H21F6N3O
Molecular weight
493.451000
Exact mass
493.158882
XLogP
7.1242
TPSA
50.0900
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 580.00000000 nM
1 activity record(s) imported
InChIKey
INMLCFKPZNAUTD-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc(C(F)(F)F)c1
Aliases
BDBM688157 (preferred) N'-[7-[3,5-bis(trifluoromethyl)phenyl]-4-quinolyl]-N-(2-furylmethyl)propane-1,3-diamine (source_name) BDBM688157 (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:BDBM688157 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688157 Open - 10.7270/Q2PC36P6
PubChem CID56594623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034328/BDB034328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034328/BDB034328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034328/BDB034328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034328/BDB034328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034328/BDB034328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688157 IC50 580 nM Moderate DOI: 10.7270/Q2PC36P6 1