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BDBM688216

E3L034380
Internal ID: BDB034380
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034380/BDB034380.sdf
Basic Properties
Compound ID
E3L034380
Internal ID
BDB034380
Molecular formula
C26H24FN3O3
Molecular weight
445.494000
Exact mass
445.180170
XLogP
4.9799
TPSA
64.6400
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 29870.00000000 nM
1 activity record(s) imported
InChIKey
JUYFPFZAYCGJRZ-UHFFFAOYSA-N
SMILES
COc1ccc(F)cc1CNCCNc1ccnc2cc(-c3ccc4c(c3)OCO4)ccc12
Aliases
BDBM688216 (preferred) N'-[7-(1,3-benzodioxol-5-yl)quinolin-4-yl]-N-[(5-fluoro-2-methoxyphenyl)methyl]ethane-1,2-diamine (source_name) BDBM688216 (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:BDBM688216 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688216 Open - 10.7270/Q2PC36P6
PubChem CID172057137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(F)cc1CNCCNc1ccnc2cc(-c3ccc4c(c3)OCO4)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034380/BDB034380.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034380/BDB034380.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034380/BDB034380.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034380/BDB034380.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034380/BDB034380.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688216 IC50 29870 nM Low DOI: 10.7270/Q2PC36P6 1