Ligand

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Ligand Name:   N-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-1,8-DIAMINOOCTANE
HET ID:   A8N PubChem:   5287586
DrugBank:   DB04617 ChEMBL:   CHEMBL1230752
Canonical SMILES:   [NH3+]CCCCCCCCNc1c2CCCCc2[nH+]c2c1cccc2
Standard InChI:   InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)/p+2
Molecular Formula:   C21H33N3++ Mol. Weight:   327.5068 Heavy Atoms:   24
Charge:   2 Is Chiral:   False logP:   3.6001
HBD:   3 HBA:   1 TPSA:   53.81
#Bonds:   30 #Rotatable Bonds:   9 Shape Complexity:   0.5714286
Stereocomplexity:   0.0
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Acetylcholinesterase P04058 (ACES_TETCF) Tetronarce californica 1UT6
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