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BDBM688297

E3L034459
Internal ID: BDB034459
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034459/BDB034459.sdf
Basic Properties
Compound ID
E3L034459
Internal ID
BDB034459
Molecular formula
C21H21F4N3O
Molecular weight
407.411000
Exact mass
407.162075
XLogP
4.9931
TPSA
46.1800
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 69930.00000000 nM
1 activity record(s) imported
InChIKey
XMGIOBFQRXCBLT-UHFFFAOYSA-N
SMILES
COc1cccc(F)c1CNCCCNc1ccnc2cc(C(F)(F)F)ccc12
Aliases
BDBM688297 (preferred) N-[(2-fluoro-6-methoxyphenyl)methyl]-N'-[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine (source_name) BDBM688297 (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:BDBM688297 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688297 Open - 10.7270/Q2PC36P6
PubChem CID162444655 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(F)c1CNCCCNc1ccnc2cc(C(F)(F)F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034459/BDB034459.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034459/BDB034459.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034459/BDB034459.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034459/BDB034459.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034459/BDB034459.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688297 IC50 69930 nM Low DOI: 10.7270/Q2PC36P6 1