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BDBM688271

E3L034434
Internal ID: BDB034434
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034434/BDB034434.sdf
Basic Properties
Compound ID
E3L034434
Internal ID
BDB034434
Molecular formula
C27H29N3O3
Molecular weight
443.547000
Exact mass
443.220892
XLogP
5.2164
TPSA
75.6400
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
ZZEKWOJGPASPDB-UHFFFAOYSA-N
SMILES
COc1ccc(-c2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1
Aliases
BDBM688271 (preferred) 2-Methoxy-6-[[3-[[7-(4-methoxyphenyl)-4-quinolyl]amino]propylamino]methyl]phenol (source_name) BDBM688271 (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:BDBM688271 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688271 Open - 10.7270/Q2PC36P6
PubChem CID56594355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2ccc3c(NCCCNCc4cccc(OC)c4O)ccnc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034434/BDB034434.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034434/BDB034434.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034434/BDB034434.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034434/BDB034434.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034434/BDB034434.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688271 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1