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BDBM688243

E3L034407
Internal ID: BDB034407
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034407/BDB034407.sdf
Basic Properties
Compound ID
E3L034407
Internal ID
BDB034407
Molecular formula
C28H26N4O2
Molecular weight
450.542000
Exact mass
450.205576
XLogP
5.0178
TPSA
79.2000
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 65980.00000000 nM
1 activity record(s) imported
InChIKey
RLTIABHKWIZRPH-UHFFFAOYSA-N
SMILES
N#Cc1ccc(Cc2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)cc1
Aliases
BDBM688243 (preferred) 4-[[4-[3-(1,3-Benzodioxol-4-ylmethylamino)propylamino]-7-quinolyl]methyl]benzonitrile (source_name) BDBM688243 (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:BDBM688243 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688243 Open - 10.7270/Q2PC36P6
PubChem CID56595018 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(Cc2ccc3c(NCCCNCc4cccc5c4OCO5)ccnc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034407/BDB034407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034407/BDB034407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034407/BDB034407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034407/BDB034407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034407/BDB034407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688243 IC50 65980 nM Low DOI: 10.7270/Q2PC36P6 1