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BDBM688231

E3L034395
Internal ID: BDB034395
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034395/BDB034395.sdf
Basic Properties
Compound ID
E3L034395
Internal ID
BDB034395
Molecular formula
C26H25F2N3O
Molecular weight
433.502000
Exact mass
433.196569
XLogP
5.7804
TPSA
46.1800
HBA / HBD
4 / 2
Rotatable bonds
9
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 38890.00000000 nM
1 activity record(s) imported
InChIKey
MVOJNWQHXCNMBO-UHFFFAOYSA-N
SMILES
COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccc(F)cc3)ccc12
Aliases
BDBM688231 (preferred) N-[(5-fluoro-2-methoxy-phenyl)methyl]-N'-[7-(4-fluorophenyl)-4-quinolyl]propane-1,3-diamine (source_name) BDBM688231 (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:BDBM688231 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688231 Open - 10.7270/Q2PC36P6
PubChem CID56594357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)cc1CNCCCNc1ccnc2cc(-c3ccc(F)cc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034395/BDB034395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034395/BDB034395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034395/BDB034395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034395/BDB034395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034395/BDB034395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688231 IC50 38890 nM Low DOI: 10.7270/Q2PC36P6 1