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BDBM688100

E3L034271
Internal ID: BDB034271
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034271/BDB034271.sdf
Basic Properties
Compound ID
E3L034271
Internal ID
BDB034271
Molecular formula
C19H26ClN3O2
Molecular weight
363.889000
Exact mass
363.171355
XLogP
4.0132
TPSA
63.2500
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 31350.00000000 nM
1 activity record(s) imported
InChIKey
HZPVANXGQCYPHD-UHFFFAOYSA-N
SMILES
COC(=O)CCCCCNCCCNc1ccnc2cc(Cl)ccc12
Aliases
BDBM688100 (preferred) Methyl 6-[3-[(7-chloroquinolin-4-yl)amino]propylamino]hexanoate (source_name) BDBM688100 (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:BDBM688100 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688100 Open - 10.7270/Q2PC36P6
PubChem CID172430005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCCCCNCCCNc1ccnc2cc(Cl)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034271/BDB034271.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034271/BDB034271.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034271/BDB034271.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034271/BDB034271.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034271/BDB034271.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688100 IC50 31350 nM Low DOI: 10.7270/Q2PC36P6 1