tiotropium


SMILES O=C(C(c1cccs1)(c1cccs1)O)OC1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3
InChIKey LERNTVKEWCAPOY-FPISHFTHSA-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 4DAJ 4U15 4U14 6OL9 5DSG
Ligand site mutations M1 M3

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
M2 ACM2 Human Acetylcholine (muscarinic) A pKd 10.3 10.3 10.3 Guide to Pharmacology
M2 ACM2 Human Acetylcholine (muscarinic) A pKi 9.9 10.3 10.7 Guide to Pharmacology
M3 ACM3 Human Acetylcholine (muscarinic) A pKd 10.7 10.7 10.7 Guide to Pharmacology
M3 ACM3 Human Acetylcholine (muscarinic) A pKi 9.5 10.3 11.1 Guide to Pharmacology
M1 ACM1 Human Acetylcholine (muscarinic) A pKi 9.6 10.15 10.7 Guide to Pharmacology
M4 ACM4 Human Acetylcholine (muscarinic) A pKi 10.2 10.4 10.6 Guide to Pharmacology
M5 ACM5 Human Acetylcholine (muscarinic) A pKi 9.8 10.0 10.2 Guide to Pharmacology
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 10.58 10.58 10.58 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pKi 9.7 10.53 11.0 ChEMBL
M2 ACM2 Human Acetylcholine (muscarinic) A pKi 9.31 10.03 10.7 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pKi 9.92 10.41 10.89 ChEMBL
M3 ACM3 Human Acetylcholine (muscarinic) A pKi 7.95 7.95 7.95 Drug Central
M4 ACM4 Human Acetylcholine (muscarinic) A pKi 7.96 7.96 7.96 Drug Central
M5 ACM5 Human Acetylcholine (muscarinic) A pKi 7.96 7.96 7.96 Drug Central
M1 ACM1 Human Acetylcholine (muscarinic) A pKi 7.96 7.96 7.96 Drug Central
M2 ACM2 Human Acetylcholine (muscarinic) A pKi 7.96 7.96 7.96 Drug Central
M1 ACM1 Rat Acetylcholine (muscarinic) A pKi 8.01 8.01 8.01 Drug Central
M3 ACM3 Rat Acetylcholine (muscarinic) A pKi 8.02 8.02 8.02 Drug Central
M2 ACM2 Rat Acetylcholine (muscarinic) A pKi 8.01 8.01 8.01 Drug Central
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 9.68 10.02 10.5 ChEMBL
M1 ACM1 Human Acetylcholine (muscarinic) A pIC50 9.66 10.05 10.5 ChEMBL