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BDBM688210

E3L034374
Internal ID: BDB034374
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034374/BDB034374.sdf
Basic Properties
Compound ID
E3L034374
Internal ID
BDB034374
Molecular formula
C25H31N3O2
Molecular weight
405.542000
Exact mass
405.241627
XLogP
5.1439
TPSA
55.4100
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 27690.00000000 nM
1 activity record(s) imported
InChIKey
MBNPQFNBWFMAOI-UHFFFAOYSA-N
SMILES
CC(C)CCc1ccc2c(NCCCNCc3cccc4c3OCO4)ccnc2c1
Aliases
BDBM688210 (preferred) N-(1,3-benzodioxol-4-ylmethyl)-N'-(7-isopentyl-4-quinolyl)propane-1,3-diamine (source_name) BDBM688210 (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:BDBM688210 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688210 Open - 10.7270/Q2PC36P6
PubChem CID56593668 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CCc1ccc2c(NCCCNCc3cccc4c3OCO4)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034374/BDB034374.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034374/BDB034374.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034374/BDB034374.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034374/BDB034374.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034374/BDB034374.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688210 IC50 27690 nM Low DOI: 10.7270/Q2PC36P6 1