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BDBM688112

E3L034283
Internal ID: BDB034283
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034283/BDB034283.sdf
Basic Properties
Compound ID
E3L034283
Internal ID
BDB034283
Molecular formula
C27H25N3O
Molecular weight
407.517000
Exact mass
407.199762
XLogP
6.2398
TPSA
50.0900
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 5
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
YMHAHROURTWZPM-UHFFFAOYSA-N
SMILES
c1coc(CNCCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1
Aliases
BDBM688112 (preferred) N-(2-furylmethyl)-N'-[7-(1-naphthyl)-4-quinolyl]propane-1,3-diamine (source_name) BDBM688112 (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:BDBM688112 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688112 Open - 10.7270/Q2PC36P6
PubChem CID56594747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1coc(CNCCCNc2ccnc3cc(-c4cccc5ccccc45)ccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034283/BDB034283.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034283/BDB034283.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034283/BDB034283.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034283/BDB034283.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034283/BDB034283.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688112 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1