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BDBM688227

E3L034391
Internal ID: BDB034391
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034391/BDB034391.sdf
Basic Properties
Compound ID
E3L034391
Internal ID
BDB034391
Molecular formula
C27H27F2N3O
Molecular weight
447.529000
Exact mass
447.212219
XLogP
5.7042
TPSA
46.1800
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 35050.00000000 nM
1 activity record(s) imported
InChIKey
FGLZLJNROVPEIY-UHFFFAOYSA-N
SMILES
COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(F)cc3)ccc12
Aliases
BDBM688227 (preferred) N-[(5-fluoro-2-methoxy-phenyl)methyl]-N'-[7-[(4-fluorophenyl)methyl]-4-quinolyl]propane-1,3-diamine (source_name) BDBM688227 (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:BDBM688227 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688227 Open - 10.7270/Q2PC36P6
PubChem CID56593651 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(F)cc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034391/BDB034391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034391/BDB034391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034391/BDB034391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034391/BDB034391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034391/BDB034391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688227 IC50 35050 nM Low DOI: 10.7270/Q2PC36P6 1