< Back to small molecule database

BDBM688199

E3L034364
Internal ID: BDB034364
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034364/BDB034364.sdf
Basic Properties
Compound ID
E3L034364
Internal ID
BDB034364
Molecular formula
C28H27F4N3O
Molecular weight
497.536000
Exact mass
497.209025
XLogP
6.5839
TPSA
46.1800
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 22150.00000000 nM
1 activity record(s) imported
InChIKey
YYAAUSAAJVJTJS-UHFFFAOYSA-N
SMILES
COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cccc(C(F)(F)F)c3)ccc12
Aliases
BDBM688199 (preferred) N-[(5-fluoro-2-methoxy-phenyl)methyl]-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]-4-quinolyl]propane-1,3-diamine (source_name) BDBM688199 (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:BDBM688199 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688199 Open - 10.7270/Q2PC36P6
PubChem CID56589546 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cccc(C(F)(F)F)c3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034364/BDB034364.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034364/BDB034364.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034364/BDB034364.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034364/BDB034364.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034364/BDB034364.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688199 IC50 22150 nM Low DOI: 10.7270/Q2PC36P6 1