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BDBM688255

E3L034418
Internal ID: BDB034418
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034418/BDB034418.sdf
Basic Properties
Compound ID
E3L034418
Internal ID
BDB034418
Molecular formula
C20H22ClN3O2
Molecular weight
371.868000
Exact mass
371.140055
XLogP
4.1942
TPSA
66.4100
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
XECRPVDVYMSREK-UHFFFAOYSA-N
SMILES
COc1ccc(CNCCCNc2ccnc3cc(Cl)ccc23)cc1O
Aliases
BDBM688255 (preferred) 5-[[3-[(7-Chloroquinolin-4-yl)amino]propylamino]methyl]-2-methoxyphenol (source_name) BDBM688255 (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:BDBM688255 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688255 Open - 10.7270/Q2PC36P6
PubChem CID162444632 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNCCCNc2ccnc3cc(Cl)ccc23)cc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034418/BDB034418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034418/BDB034418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034418/BDB034418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034418/BDB034418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034418/BDB034418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688255 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1