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BDBM688232

E3L034396
Internal ID: BDB034396
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034396/BDB034396.sdf
Basic Properties
Compound ID
E3L034396
Internal ID
BDB034396
Molecular formula
C22H24F3N3
Molecular weight
387.449000
Exact mass
387.192232
XLogP
5.4078
TPSA
36.9500
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 40850.00000000 nM
1 activity record(s) imported
InChIKey
RFRNCECKWMMRMW-UHFFFAOYSA-N
SMILES
CCc1ccc(CNCCCNc2ccnc3cc(C(F)(F)F)ccc23)cc1
Aliases
BDBM688232 (preferred) N-[(4-ethylphenyl)methyl]-N'-[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine (source_name) BDBM688232 (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:BDBM688232 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688232 Open - 10.7270/Q2PC36P6
PubChem CID162444664 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(CNCCCNc2ccnc3cc(C(F)(F)F)ccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034396/BDB034396.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034396/BDB034396.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034396/BDB034396.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034396/BDB034396.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034396/BDB034396.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688232 IC50 40850 nM Low DOI: 10.7270/Q2PC36P6 1