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BDBM688144

E3L034315
Internal ID: BDB034315
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034315/BDB034315.sdf
Basic Properties
Compound ID
E3L034315
Internal ID
BDB034315
Molecular formula
C24H27ClF3N3O
Molecular weight
465.947000
Exact mass
465.179475
XLogP
6.6298
TPSA
37.3900
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
32 / 3
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
WRQBKTWGBSEVLW-UHFFFAOYSA-N
SMILES
CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(C(F)(F)F)ccc1OC
Aliases
BDBM688144 (preferred) N-(7-chloroquinolin-4-yl)-N'-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]-N'-propylpropane-1,3-diamine (source_name) BDBM688144 (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:BDBM688144 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688144 Open - 10.7270/Q2PC36P6
PubChem CID172057355 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN(CCCNc1ccnc2cc(Cl)ccc12)Cc1cc(C(F)(F)F)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034315/BDB034315.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034315/BDB034315.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034315/BDB034315.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034315/BDB034315.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034315/BDB034315.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688144 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1