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BDBM688106

E3L034277
Internal ID: BDB034277
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034277/BDB034277.sdf
Basic Properties
Compound ID
E3L034277
Internal ID
BDB034277
Molecular formula
C28H27ClN4
Molecular weight
455.005000
Exact mass
454.192425
XLogP
6.8739
TPSA
43.9500
HBA / HBD
3 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 41710.00000000 nM
1 activity record(s) imported
InChIKey
ZITUQOWORGAVPD-UHFFFAOYSA-N
SMILES
Clc1ccc2c(NCCCN(Cc3ccccc3)Cc3ccc4[nH]ccc4c3)ccnc2c1
Aliases
BDBM688106 (preferred) N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-(1H-indol-5-ylmethyl)propane-1,3-diamine (source_name) BDBM688106 (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:BDBM688106 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688106 Open - 10.7270/Q2PC36P6
PubChem CID172057260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc2c(NCCCN(Cc3ccccc3)Cc3ccc4[nH]ccc4c3)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034277/BDB034277.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034277/BDB034277.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034277/BDB034277.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034277/BDB034277.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034277/BDB034277.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688106 IC50 41710 nM Low DOI: 10.7270/Q2PC36P6 1