< Back to small molecule database

BDBM688132

E3L034303
Internal ID: BDB034303
Activity data available Local docking-ready structure
Dock with Q9HCI5
Structure
/e3_file/ligand_db/generated/BDB034303/BDB034303.sdf
Basic Properties
Compound ID
E3L034303
Internal ID
BDB034303
Molecular formula
C28H27ClF3N3O
Molecular weight
513.991000
Exact mass
513.179475
XLogP
7.6813
TPSA
37.3900
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
36 / 4
Activity summary
IC50 > 70000.00000000 nM
1 activity record(s) imported
InChIKey
WALLIHWAHBZKBP-UHFFFAOYSA-N
SMILES
FC(F)(F)Oc1cccc(CN(CCCCNc2ccnc3cc(Cl)ccc23)Cc2ccccc2)c1
Aliases
BDBM688132 (preferred) N'-benzyl-N-(7-chloroquinolin-4-yl)-N'-[[3-(trifluoromethoxy)phenyl]methyl]butane-1,4-diamine (source_name) BDBM688132 (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:BDBM688132 medium
; target=Melanoma-associated antigen E1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM688132 Open - 10.7270/Q2PC36P6
PubChem CID172057068 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)Oc1cccc(CN(CCCCNc2ccnc3cc(Cl)ccc23)Cc2ccccc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034303/BDB034303.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034303/BDB034303.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034303/BDB034303.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034303/BDB034303.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034303/BDB034303.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Melanoma-associated antigen E1
Q9HCI5
E3 ligase component 		BindingDB:BDBM688132 IC50 >70000 nM Low DOI: 10.7270/Q2PC36P6 1