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BDBM688148

E3L034319
Internal ID: BDB034319
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034319/BDB034319.sdf
Basic Properties
Compound ID
E3L034319
Internal ID
BDB034319
Molecular formula
C23H21Cl2N3O
Molecular weight
426.347000
Exact mass
425.106168
XLogP
6.3934
TPSA
50.0900
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 4
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
BYONQKQCRGMKDX-UHFFFAOYSA-N
SMILES
Clc1cccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)o2)c1
Aliases
BDBM688148 (preferred) N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N'-(7-chloroquinolin-4-yl)propane-1,3-diamine (source_name) BDBM688148 (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:BDBM688148 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688148 Open - 10.7270/Q2PC36P6
PubChem CID172057025 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Clc1cccc(-c2ccc(CNCCCNc3ccnc4cc(Cl)ccc34)o2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034319/BDB034319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034319/BDB034319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034319/BDB034319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034319/BDB034319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034319/BDB034319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688148 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1