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BDBM688224

E3L034388
Internal ID: BDB034388
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034388/BDB034388.sdf
Basic Properties
Compound ID
E3L034388
Internal ID
BDB034388
Molecular formula
C29H33N3O4
Molecular weight
487.600000
Exact mass
487.247107
XLogP
5.1488
TPSA
84.8700
HBA / HBD
7 / 3
Rotatable bonds
12
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 33610.00000000 nM
1 activity record(s) imported
InChIKey
OBGOITWAGPHFQA-UHFFFAOYSA-N
SMILES
COc1cc(Cc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc(OC)c1
Aliases
BDBM688224 (preferred) 2-[[3-[[7-[(3,5-Dimethoxyphenyl)methyl]quinolin-4-yl]amino]propylamino]methyl]-6-methoxyphenol (source_name) BDBM688224 (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:BDBM688224 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688224 Open - 10.7270/Q2PC36P6
PubChem CID162444628 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cc2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034388/BDB034388.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034388/BDB034388.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034388/BDB034388.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034388/BDB034388.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034388/BDB034388.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688224 IC50 33610 nM Low DOI: 10.7270/Q2PC36P6 1