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BDBM688254

E3L034417
Internal ID: BDB034417
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034417/BDB034417.sdf
Basic Properties
Compound ID
E3L034417
Internal ID
BDB034417
Molecular formula
C19H19ClN4O3
Molecular weight
386.839000
Exact mass
386.114568
XLogP
4.0938
TPSA
100.3200
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
IRYRFEBYYYTXBZ-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1ccc(CNCCCNc2ccnc3cc(Cl)ccc23)cc1O
Aliases
BDBM688254 (preferred) 5-[[3-[(7-Chloroquinolin-4-yl)amino]propylamino]methyl]-2-nitrophenol (source_name) BDBM688254 (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:BDBM688254 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688254 Open - 10.7270/Q2PC36P6
PubChem CID162444684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1ccc(CNCCCNc2ccnc3cc(Cl)ccc23)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034417/BDB034417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034417/BDB034417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034417/BDB034417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034417/BDB034417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034417/BDB034417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688254 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1