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BDBM688226

E3L034390
Internal ID: BDB034390
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034390/BDB034390.sdf
Basic Properties
Compound ID
E3L034390
Internal ID
BDB034390
Molecular formula
C25H24ClN3
Molecular weight
401.941000
Exact mass
401.165875
XLogP
6.1470
TPSA
36.9500
HBA / HBD
3 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 34860.00000000 nM
1 activity record(s) imported
InChIKey
QNNZCBXEPZUNGW-UHFFFAOYSA-N
SMILES
Clc1ccc2c(NCCCNCc3ccc(-c4ccccc4)cc3)ccnc2c1
Aliases
BDBM688226 (preferred) N'-(7-chloroquinolin-4-yl)-N-[(4-phenylphenyl)methyl]propane-1,3-diamine (source_name) BDBM688226 (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:BDBM688226 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688226 Open - 10.7270/Q2PC36P6
PubChem CID162444623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc2c(NCCCNCc3ccc(-c4ccccc4)cc3)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034390/BDB034390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034390/BDB034390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034390/BDB034390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034390/BDB034390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034390/BDB034390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688226 IC50 34860 nM Low DOI: 10.7270/Q2PC36P6 1