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BDBM688208

E3L034372
Internal ID: BDB034372
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034372/BDB034372.sdf
Basic Properties
Compound ID
E3L034372
Internal ID
BDB034372
Molecular formula
C28H31N3O2
Molecular weight
441.575000
Exact mass
441.241627
XLogP
5.3260
TPSA
66.4100
HBA / HBD
5 / 3
Rotatable bonds
11
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 26550.00000000 nM
1 activity record(s) imported
InChIKey
NKWGVUVGLZPYRG-UHFFFAOYSA-N
SMILES
COc1cccc(CNCCCNc2ccnc3cc(CCc4ccccc4)ccc23)c1O
Aliases
BDBM688208 (preferred) 2-Methoxy-6-[[3-[(7-phenethyl-4-quinolyl)amino]propylamino]methyl]phenol (source_name) BDBM688208 (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:BDBM688208 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688208 Open - 10.7270/Q2PC36P6
PubChem CID56595147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CNCCCNc2ccnc3cc(CCc4ccccc4)ccc23)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034372/BDB034372.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034372/BDB034372.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034372/BDB034372.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034372/BDB034372.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034372/BDB034372.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688208 IC50 26550 nM Low DOI: 10.7270/Q2PC36P6 1