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BDBM688116

E3L034287
Internal ID: BDB034287
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034287/BDB034287.sdf
Basic Properties
Compound ID
E3L034287
Internal ID
BDB034287
Molecular formula
C26H34ClN3
Molecular weight
424.032000
Exact mass
423.244126
XLogP
7.0187
TPSA
28.1600
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
XGFKOAZGSQSWMJ-UHFFFAOYSA-N
SMILES
CC(C)(C)CCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1
Aliases
BDBM688116 (preferred) N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(3,3-dimethylbutyl)butane-1,4-diamine (source_name) BDBM688116 (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:BDBM688116 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688116 Open - 10.7270/Q2PC36P6
PubChem CID172057072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)CCN(CCCCNc1ccnc2cc(Cl)ccc12)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034287/BDB034287.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034287/BDB034287.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034287/BDB034287.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034287/BDB034287.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034287/BDB034287.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688116 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1