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BDBM688126

E3L034297
Internal ID: BDB034297
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034297/BDB034297.sdf
Basic Properties
Compound ID
E3L034297
Internal ID
BDB034297
Molecular formula
C21H30F3N3
Molecular weight
381.486000
Exact mass
381.239183
XLogP
5.9578
TPSA
28.1600
HBA / HBD
3 / 1
Rotatable bonds
11
Heavy atoms / rings
27 / 2
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
OOWQWLMBNHBOJM-UHFFFAOYSA-N
SMILES
CCCCCN(CCC)CCCNc1ccnc2cc(C(F)(F)F)ccc12
Aliases
BDBM688126 (preferred) N'-pentyl-N'-propyl-N-[7-(trifluoromethyl)quinolin-4-yl]propane-1,3-diamine (source_name) BDBM688126 (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:BDBM688126 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688126 Open - 10.7270/Q2PC36P6
PubChem CID172057030 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCN(CCC)CCCNc1ccnc2cc(C(F)(F)F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034297/BDB034297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034297/BDB034297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034297/BDB034297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034297/BDB034297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034297/BDB034297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688126 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1