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BDBM688182

E3L034350
Internal ID: BDB034350
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034350/BDB034350.sdf
Basic Properties
Compound ID
E3L034350
Internal ID
BDB034350
Molecular formula
C27H25Cl2N3O2
Molecular weight
494.422000
Exact mass
493.132382
XLogP
6.4529
TPSA
55.4100
HBA / HBD
5 / 2
Rotatable bonds
9
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 11040.00000000 nM
1 activity record(s) imported
InChIKey
ZLXVNZGXVIOVIR-UHFFFAOYSA-N
SMILES
Clc1cccc(Cl)c1Cc1ccc2c(NCCCNCc3cccc4c3OCO4)ccnc2c1
Aliases
BDBM688182 (preferred) N-(1,3-benzodioxol-4-ylmethyl)-N'-[7-[(2,6-dichlorophenyl)methyl]quinolin-4-yl]propane-1,3-diamine (source_name) BDBM688182 (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:BDBM688182 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688182 Open - 10.7270/Q2PC36P6
PubChem CID162444671 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1cccc(Cl)c1Cc1ccc2c(NCCCNCc3cccc4c3OCO4)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034350/BDB034350.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034350/BDB034350.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034350/BDB034350.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034350/BDB034350.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034350/BDB034350.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688182 IC50 11040 nM Low DOI: 10.7270/Q2PC36P6 1