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BDBM688101

E3L034272
Internal ID: BDB034272
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034272/BDB034272.sdf
Basic Properties
Compound ID
E3L034272
Internal ID
BDB034272
Molecular formula
C27H31N3O2
Molecular weight
429.564000
Exact mass
429.241627
XLogP
6.5094
TPSA
59.3200
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 32150.00000000 nM
1 activity record(s) imported
InChIKey
VDHTZVVVJAZCQI-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
Aliases
BDBM688101 (preferred) N'-[7-(4-tert-butylphenoxy)-4-quinolyl]-N-(2-furylmethyl)propane-1,3-diamine (source_name) BDBM688101 (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:BDBM688101 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688101 Open - 10.7270/Q2PC36P6
PubChem CID56593954 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034272/BDB034272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034272/BDB034272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034272/BDB034272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034272/BDB034272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034272/BDB034272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688101 IC50 32150 nM Low DOI: 10.7270/Q2PC36P6 1