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BDBM688158

E3L034329
Internal ID: BDB034329
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034329/BDB034329.sdf
Basic Properties
Compound ID
E3L034329
Internal ID
BDB034329
Molecular formula
C21H21BrN4
Molecular weight
409.331000
Exact mass
408.094959
XLogP
5.0704
TPSA
52.7400
HBA / HBD
3 / 3
Rotatable bonds
7
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 620.00000000 nM
1 activity record(s) imported
InChIKey
KHNNKZBLDFRXSH-UHFFFAOYSA-N
SMILES
Brc1ccc2c(NCCCNCc3ccc4[nH]ccc4c3)ccnc2c1
Aliases
BDBM688158 (preferred) N'-(7-bromoquinolin-4-yl)-N-(1H-indol-5-ylmethyl)propane-1,3-diamine (source_name) BDBM688158 (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:BDBM688158 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688158 Open - 10.7270/Q2PC36P6
PubChem CID162444685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Brc1ccc2c(NCCCNCc3ccc4[nH]ccc4c3)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034329/BDB034329.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034329/BDB034329.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034329/BDB034329.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034329/BDB034329.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034329/BDB034329.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688158 IC50 620 nM Moderate DOI: 10.7270/Q2PC36P6 1