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BDBM688234

E3L034398
Internal ID: BDB034398
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034398/BDB034398.sdf
Basic Properties
Compound ID
E3L034398
Internal ID
BDB034398
Molecular formula
C25H32FN3O
Molecular weight
409.549000
Exact mass
409.252941
XLogP
5.8779
TPSA
46.1800
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 42960.00000000 nM
1 activity record(s) imported
InChIKey
FHWJMQNNVXSVKX-UHFFFAOYSA-N
SMILES
CCC(CC)c1ccc2c(NCCCNCc3cc(F)ccc3OC)ccnc2c1
Aliases
BDBM688234 (preferred) N'-[7-(1-ethylpropyl)-4-quinolyl]-N-[(5-fluoro-2-methoxy-phenyl)methyl]propane-1,3-diamine (source_name) BDBM688234 (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:BDBM688234 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688234 Open - 10.7270/Q2PC36P6
PubChem CID56594072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)c1ccc2c(NCCCNCc3cc(F)ccc3OC)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034398/BDB034398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034398/BDB034398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034398/BDB034398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034398/BDB034398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034398/BDB034398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688234 IC50 42960 nM Low DOI: 10.7270/Q2PC36P6 1