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BDBM688202

E3L034366
Internal ID: BDB034366
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034366/BDB034366.sdf
Basic Properties
Compound ID
E3L034366
Internal ID
BDB034366
Molecular formula
C26H31N3O2
Molecular weight
417.553000
Exact mass
417.241627
XLogP
5.6030
TPSA
55.4100
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 23740.00000000 nM
1 activity record(s) imported
InChIKey
RGTFKCFWMBAWBJ-UHFFFAOYSA-N
SMILES
c1cc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c2c(c1)OCO2
Aliases
BDBM688202 (preferred) N-(1,3-benzodioxol-4-ylmethyl)-N'-(7-cyclohexyl-4-quinolyl)propane-1,3-diamine (source_name) BDBM688202 (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:BDBM688202 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688202 Open - 10.7270/Q2PC36P6
PubChem CID56593808 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c2c(c1)OCO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034366/BDB034366.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034366/BDB034366.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034366/BDB034366.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034366/BDB034366.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034366/BDB034366.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688202 IC50 23740 nM Low DOI: 10.7270/Q2PC36P6 1