TIOTROPIUM


SMILES C[N+]1(C)[C@H]2C[C@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21
InChIKey LERNTVKEWCAPOY-DZZGSBJMSA-N

Chemical properties

Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 4
Molecular weight (Da) 392.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Structure pdb 5CXV 4U15 4DAJ 5DSG 6OL9 4U14
Ligand site mutations M1 M3

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
M3 ACM3 Rat Acetylcholine (muscarinic) A pKi 9.52 9.52 9.52 ChEMBL
M2 ACM2 Rat Acetylcholine (muscarinic) A pKi 9.82 9.82 9.82 ChEMBL
M1 ACM1 Rat Acetylcholine (muscarinic) A pKi 9.8 9.8 9.8 ChEMBL
M5 ACM5 Human Acetylcholine (muscarinic) A pKi 8.91 9.75 10.58 ChEMBL
H1 HRH1 Human Histamine A pKi 7.68 7.68 7.68 ChEMBL
M4 ACM4 Human Acetylcholine (muscarinic) A pKi 9.22 9.22 9.22 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pKi 9.48 10.51 11.0 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pKi 9.15 9.93 10.7 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pKi 8.36 9.72 10.89 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
M5 ACM5 Human Acetylcholine (muscarinic) A pIC50 10.0 10.0 10.0 ChEMBL
M4 ACM4 Human Acetylcholine (muscarinic) A pIC50 10.4 10.4 10.4 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pIC50 9.4 9.72 10.3 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pEC50 8.24 8.82 9.4 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pIC50 8.65 9.75 10.5 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pIC50 9.66 10.05 10.5 ChEMBL