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BDBM688141

E3L034312
Internal ID: BDB034312
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034312/BDB034312.sdf
Basic Properties
Compound ID
E3L034312
Internal ID
BDB034312
Molecular formula
C29H31ClN4O
Molecular weight
487.047000
Exact mass
486.218639
XLogP
7.2455
TPSA
53.1800
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
KOBRXKATPGQSFQ-UHFFFAOYSA-N
SMILES
CCCN(CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12)Cc1ccc2[nH]ccc2c1
Aliases
BDBM688141 (preferred) N-(6-chloro-2-methoxyacridin-9-yl)-N'-(1H-indol-5-ylmethyl)-N'-propylpropane-1,3-diamine (source_name) BDBM688141 (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:BDBM688141 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688141 Open - 10.7270/Q2PC36P6
PubChem CID172057105 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12)Cc1ccc2[nH]ccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034312/BDB034312.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034312/BDB034312.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034312/BDB034312.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034312/BDB034312.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034312/BDB034312.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688141 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1