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BDBM688095

E3L034266
Internal ID: BDB034266
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034266/BDB034266.sdf
Basic Properties
Compound ID
E3L034266
Internal ID
BDB034266
Molecular formula
C27H31N3O
Molecular weight
413.565000
Exact mass
413.246713
XLogP
6.3841
TPSA
50.0900
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 1160.00000000 nM
2 activity record(s) imported
InChIKey
BTYZMPAEBZOXIM-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
Aliases
BDBM688095 (preferred) N'-[7-(4-tert-butylphenyl)-4-quinolyl]-N-(2-furylmethyl)propane-1,3-diamine (source_name) BDBM688095 (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:BDBM688095 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688095 Open - 10.7270/Q2PC36P6
PubChem CID56594484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(-c2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034266/BDB034266.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034266/BDB034266.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034266/BDB034266.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034266/BDB034266.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034266/BDB034266.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688095 IC50 1160 nM Low DOI: 10.7270/Q2PC36P6 2 source records