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BDBM688152

E3L034323
Internal ID: BDB034323
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034323/BDB034323.sdf
Basic Properties
Compound ID
E3L034323
Internal ID
BDB034323
Molecular formula
C31H34N4
Molecular weight
462.641000
Exact mass
462.278347
XLogP
7.2724
TPSA
52.7400
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
LCHXRONQZUHWNT-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-c2ccc3c(NCCCNCc4ccc5[nH]ccc5c4)ccnc3c2)cc1
Aliases
BDBM688152 (preferred) N'-[7-(4-tert-butylphenyl)quinolin-4-yl]-N-(1H-indol-5-ylmethyl)propane-1,3-diamine (source_name) BDBM688152 (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:BDBM688152 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688152 Open - 10.7270/Q2PC36P6
PubChem CID162444680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-c2ccc3c(NCCCNCc4ccc5[nH]ccc5c4)ccnc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034323/BDB034323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034323/BDB034323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034323/BDB034323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034323/BDB034323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034323/BDB034323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688152 IC50 130 nM Moderate DOI: 10.7270/Q2PC36P6 1