< Back to small molecule database

BDBM688273

E3L034436
Internal ID: BDB034436
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034436/BDB034436.sdf
Basic Properties
Compound ID
E3L034436
Internal ID
BDB034436
Molecular formula
C27H28FN3O2
Molecular weight
445.538000
Exact mass
445.216555
XLogP
5.6499
TPSA
55.4100
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
PZMYISRSNOIZRD-UHFFFAOYSA-N
SMILES
COc1ccc(-c2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1
Aliases
BDBM688273 (preferred) N-[(5-fluoro-2-methoxy-phenyl)methyl]-N'-[7-(4-methoxyphenyl)-4-quinolyl]propane-1,3-diamine (source_name) BDBM688273 (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:BDBM688273 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688273 Open - 10.7270/Q2PC36P6
PubChem CID56594354 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ccc3c(NCCCNCc4cc(F)ccc4OC)ccnc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034436/BDB034436.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034436/BDB034436.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034436/BDB034436.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034436/BDB034436.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034436/BDB034436.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688273 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1