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BDBM688177

E3L034346
Internal ID: BDB034346
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034346/BDB034346.sdf
Basic Properties
Compound ID
E3L034346
Internal ID
BDB034346
Molecular formula
C29H32FN3O
Molecular weight
457.593000
Exact mass
457.252941
XLogP
6.1819
TPSA
46.1800
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 9040.00000000 nM
1 activity record(s) imported
InChIKey
UBAHLMJZJUYZHI-UHFFFAOYSA-N
SMILES
COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cc(C)cc(C)c3)ccc12
Aliases
BDBM688177 (preferred) N'-[7-[(3,5-dimethylphenyl)methyl]-4-quinolyl]-N-[(5-fluoro-2-methoxy-phenyl)methyl]propane-1,3-diamine (source_name) BDBM688177 (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:BDBM688177 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688177 Open - 10.7270/Q2PC36P6
PubChem CID56593672 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3cc(C)cc(C)c3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034346/BDB034346.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034346/BDB034346.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034346/BDB034346.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034346/BDB034346.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034346/BDB034346.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688177 IC50 9040 nM Low DOI: 10.7270/Q2PC36P6 1