< Back to small molecule database

BDBM688170

E3L034339
Internal ID: BDB034339
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034339/BDB034339.sdf
Basic Properties
Compound ID
E3L034339
Internal ID
BDB034339
Molecular formula
C28H31FN4O2
Molecular weight
474.580000
Exact mass
474.243104
XLogP
5.8326
TPSA
58.6500
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 5630.00000000 nM
1 activity record(s) imported
InChIKey
BPOAUWBFJOUOKG-UHFFFAOYSA-N
SMILES
COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12
Aliases
BDBM688170 (preferred) N'-[7-[3-(dimethylamino)phenoxy]-4-quinolyl]-N-[(5-fluoro-2-methoxy-phenyl)methyl]propane-1,3-diamine (source_name) BDBM688170 (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:BDBM688170 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688170 Open - 10.7270/Q2PC36P6
PubChem CID56595008 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3cccc(N(C)C)c3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034339/BDB034339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034339/BDB034339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034339/BDB034339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034339/BDB034339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034339/BDB034339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688170 IC50 5630 nM Low DOI: 10.7270/Q2PC36P6 1