Ligand

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Ligand Name:   4-(8-(piperazin-1-yl)-1,2,3,4-tetrahydro-[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-5-yl)morpholine
HET ID:   FJV PubChem:   1071983
DrugBank:   - ChEMBL:   CHEMBL3980115
Canonical SMILES:   N1CCN(CC1)c1nnnc2c1sc1c2c2CCCCc2c(n1)N1CCOCC1
Standard InChI:   InChI=1S/C20H25N7OS/c1-2-4-14-13(3-1)15-16-17(19(24-25-23-16)26-7-5-21-6-8-26)29-20(15)22-18(14)27-9-11-28-12-10-27/h21H,1-12H2
Molecular Formula:   C20H25N7OS Mol. Weight:   411.5238 Heavy Atoms:   29
Charge:   0 Is Chiral:   False logP:   2.2183
HBD:   1 HBA:   9 TPSA:   107.54
#Bonds:   34 #Rotatable Bonds:   2 Shape Complexity:   0.6
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Maltose/maltodextrin-binding periplasmic protein P0AEX9 (MALE_ECOLI) Escherichia coli 6CXS
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