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BDBM688094

E3L034265
Internal ID: BDB034265
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034265/BDB034265.sdf
Basic Properties
Compound ID
E3L034265
Internal ID
BDB034265
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
MMAVWJGNDKIHEB-UHFFFAOYSA-N
SMILES
FC(F)(F)c1cccc(-c2cc3nccc(NCCCNCc4ccco4)c3cc2C(F)(F)F)c1
Aliases
BDBM688094 (preferred) N-(furan-2-ylmethyl)-N'-[6-(trifluoromethyl)-7-[3-(trifluoromethyl)phenyl]quinolin-4-yl]propane-1,3-diamine (source_name) BDBM688094 (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:BDBM688094 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688094 Open - 10.7270/Q2PC36P6
PubChem CID172430004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1cccc(-c2cc3nccc(NCCCNCc4ccco4)c3cc2C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034265/BDB034265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034265/BDB034265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034265/BDB034265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034265/BDB034265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034265/BDB034265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688094 IC50 580 nM Moderate DOI: 10.7270/Q2PC36P6 1