< Back to small molecule database

BDBM688151

E3L034322
Internal ID: BDB034322
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034322/BDB034322.sdf
Basic Properties
Compound ID
E3L034322
Internal ID
BDB034322
Molecular formula
C25H28N4O2
Molecular weight
416.525000
Exact mass
416.221226
XLogP
5.2779
TPSA
62.5600
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
31 / 4
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
RCKMFSJLMAJGGG-UHFFFAOYSA-N
SMILES
CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1
Aliases
BDBM688151 (preferred) N'-[7-[3-(dimethylamino)phenoxy]-4-quinolyl]-N-(2-furylmethyl)propane-1,3-diamine (source_name) BDBM688151 (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:BDBM688151 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688151 Open - 10.7270/Q2PC36P6
PubChem CID56595144 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cccc(Oc2ccc3c(NCCCNCc4ccco4)ccnc3c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034322/BDB034322.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034322/BDB034322.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034322/BDB034322.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034322/BDB034322.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034322/BDB034322.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688151 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1