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BDBM688205

E3L034369
Internal ID: BDB034369
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034369/BDB034369.sdf
Basic Properties
Compound ID
E3L034369
Internal ID
BDB034369
Molecular formula
C27H27N3O4
Molecular weight
457.530000
Exact mass
457.200156
XLogP
4.9365
TPSA
84.8700
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 24590.00000000 nM
1 activity record(s) imported
InChIKey
HXCOXPOAFOUNSP-UHFFFAOYSA-N
SMILES
COc1cccc(CNCCCNc2ccnc3cc(-c4ccc5c(c4)OCO5)ccc23)c1O
Aliases
BDBM688205 (preferred) 2-[[3-[[7-(1,3-Benzodioxol-5-yl)-4-quinolyl]amino]propylamino]methyl]-6-methoxy-phenol (source_name) BDBM688205 (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:BDBM688205 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688205 Open - 10.7270/Q2PC36P6
PubChem CID56594220 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CNCCCNc2ccnc3cc(-c4ccc5c(c4)OCO5)ccc23)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034369/BDB034369.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034369/BDB034369.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034369/BDB034369.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034369/BDB034369.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034369/BDB034369.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688205 IC50 24590 nM Low DOI: 10.7270/Q2PC36P6 1