< Back to small molecule database

BDBM688136

E3L034307
Internal ID: BDB034307
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034307/BDB034307.sdf
Basic Properties
Compound ID
E3L034307
Internal ID
BDB034307
Molecular formula
C21H20ClN3S
Molecular weight
381.932000
Exact mass
381.106646
XLogP
5.6947
TPSA
36.9500
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
VMHIFTBHFFDLSB-UHFFFAOYSA-N
SMILES
Clc1ccc2c(NCCCNCc3csc4ccccc34)ccnc2c1
Aliases
BDBM688136 (preferred) N-(1-benzothiophen-3-ylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine (source_name) BDBM688136 (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:BDBM688136 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688136 Open - 10.7270/Q2PC36P6
PubChem CID145967384 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc2c(NCCCNCc3csc4ccccc34)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034307/BDB034307.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034307/BDB034307.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034307/BDB034307.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034307/BDB034307.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034307/BDB034307.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688136 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1