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BDBM688193

E3L034359
Internal ID: BDB034359
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034359/BDB034359.sdf
Basic Properties
Compound ID
E3L034359
Internal ID
BDB034359
Molecular formula
C26H24ClN3O3
Molecular weight
461.949000
Exact mass
461.150619
XLogP
6.0010
TPSA
64.6400
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 17680.00000000 nM
1 activity record(s) imported
InChIKey
CUPGXKPCYMZIJI-UHFFFAOYSA-N
SMILES
Clc1ccc(Oc2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)cc1
Aliases
BDBM688193 (preferred) N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-(4-chlorophenoxy)-4-quinolyl]propane-1,3-diamine (source_name) BDBM688193 (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:BDBM688193 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688193 Open - 10.7270/Q2PC36P6
PubChem CID56595281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1ccc(Oc2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034359/BDB034359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034359/BDB034359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034359/BDB034359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034359/BDB034359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034359/BDB034359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688193 IC50 17680 nM Low DOI: 10.7270/Q2PC36P6 1