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BDBM688113

E3L034284
Internal ID: BDB034284
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034284/BDB034284.sdf
Basic Properties
Compound ID
E3L034284
Internal ID
BDB034284
Molecular formula
C24H23N3O3
Molecular weight
401.466000
Exact mass
401.173942
XLogP
4.8153
TPSA
68.5500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
30 / 5
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
BLMQLDUZTMQTMS-UHFFFAOYSA-N
SMILES
c1coc(CNCCCNc2ccnc3cc(-c4ccc5c(c4)OCO5)ccc23)c1
Aliases
BDBM688113 (preferred) N'-[7-(1,3-benzodioxol-5-yl)-4-quinolyl]-N-(2-furylmethyl)propane-1,3-diamine (source_name) BDBM688113 (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:BDBM688113 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688113 Open - 10.7270/Q2PC36P6
PubChem CID56594219 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1coc(CNCCCNc2ccnc3cc(-c4ccc5c(c4)OCO5)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034284/BDB034284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034284/BDB034284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034284/BDB034284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034284/BDB034284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034284/BDB034284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688113 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1