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BDBM688274

E3L034437
Internal ID: BDB034437
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034437/BDB034437.sdf
Basic Properties
Compound ID
E3L034437
Internal ID
BDB034437
Molecular formula
C28H27FN4O
Molecular weight
454.549000
Exact mass
454.216890
XLogP
5.4368
TPSA
69.9700
HBA / HBD
5 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
DTBHAGQVDWXFMI-UHFFFAOYSA-N
SMILES
COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(C#N)cc3)ccc12
Aliases
BDBM688274 (preferred) 4-[[4-[3-[(5-Fluoro-2-methoxy-phenyl)methylamino]propylamino]-7-quinolyl]methyl]benzonitrile (source_name) BDBM688274 (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:BDBM688274 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688274 Open - 10.7270/Q2PC36P6
PubChem CID56593670 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(C#N)cc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034437/BDB034437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034437/BDB034437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034437/BDB034437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034437/BDB034437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034437/BDB034437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688274 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1