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BDBM688119

E3L034290
Internal ID: BDB034290
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034290/BDB034290.sdf
Basic Properties
Compound ID
E3L034290
Internal ID
BDB034290
Molecular formula
C27H26Cl3N3
Molecular weight
498.885000
Exact mass
497.119231
XLogP
8.0895
TPSA
28.1600
HBA / HBD
3 / 1
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
IUSIOVKELHODHG-UHFFFAOYSA-N
SMILES
Clc1ccc(CN(CCCCNc2ccnc3cc(Cl)ccc23)Cc2ccccc2)c(Cl)c1
Aliases
BDBM688119 (preferred) N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-[(2,4-dichlorophenyl)methyl]butane-1,4-diamine (source_name) BDBM688119 (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:BDBM688119 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688119 Open - 10.7270/Q2PC36P6
PubChem CID172057042 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(CN(CCCCNc2ccnc3cc(Cl)ccc23)Cc2ccccc2)c(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034290/BDB034290.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034290/BDB034290.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034290/BDB034290.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034290/BDB034290.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034290/BDB034290.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688119 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1