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BDBM688305

E3L034467
Internal ID: BDB034467
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034467/BDB034467.sdf
Basic Properties
Compound ID
E3L034467
Internal ID
BDB034467
Molecular formula
C20H20ClN3O2
Molecular weight
369.852000
Exact mass
369.124405
XLogP
4.2087
TPSA
55.4100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
KMDPUNCRTTTYLF-UHFFFAOYSA-N
SMILES
Clc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1
Aliases
BDBM688305 (preferred) N-(1,3-benzodioxol-5-ylmethyl)-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine (source_name) BDBM688305 (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:BDBM688305 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688305 Open - 10.7270/Q2PC36P6
PubChem CID137635078 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034467/BDB034467.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034467/BDB034467.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034467/BDB034467.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034467/BDB034467.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034467/BDB034467.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688305 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1