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
Endogenous/Surrogate Surrogate
Approved drug Yes

Database connections

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

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
β2 ADRB2 Human Adrenoceptors A pKi 9.0 9.0 9.0 Guide to Pharmacology
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 5.29 5.29 5.29 PDSP Ki database
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pKi 7.7 7.7 7.7 PDSP Ki database
5-HT1B 5HT1B Rat 5-Hydroxytryptamine A pKi 7.0 7.08 7.15 PDSP Ki database
5-HT2C K7GSR7 Pig 5-Hydroxytryptamine A pKi 5.35 5.35 5.35 PDSP Ki database
β2 ADRB2 Human Adrenoceptors A pKi 6.77 8.11 8.92 PDSP Ki database
β2 ADRB2 Rat Adrenoceptors A pKi 9.24 9.27 9.3 PDSP Ki database
β1 ADRB1 Rat Adrenoceptors A pKi 8.38 8.67 8.96 PDSP Ki database
D2 DRD2 Rat Dopamine A pKi 5.0 5.05 5.16 PDSP Ki database
β1 ADRB1 Human Adrenoceptors A pKi 8.24 8.24 8.24 PDSP Ki database
β3 ADRB3 Human Adrenoceptors A pKi 7.46 7.46 7.46 PDSP Ki database
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 8.12 8.12 8.12 Drug Central
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 8.28 8.28 8.28 Drug Central
β1 ADRB1 Human Adrenoceptors A pKd 8.01 8.01 8.01 Drug Central
β2 ADRB2 Human Adrenoceptors A pKd 8.02 8.02 8.02 Drug Central
β3 ADRB3 Human Adrenoceptors A pKd 8.16 8.16 8.16 Drug Central
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pKi 8.16 8.16 8.16 Drug Central
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pKi 7.67 7.67 7.67 ChEMBL
β1 ADRB1 Human Adrenoceptors A pKi 8.55 8.55 8.55 ChEMBL
β1 ADRB1 Human Adrenoceptors A pKd 6.75 7.69 8.37 ChEMBL
β2 ADRB2 Human Adrenoceptors A pKd 8.84 9.12 9.53 ChEMBL
β2 ADRB2 Human Adrenoceptors A pKi 8.92 9.04 9.3 ChEMBL
β3 ADRB3 Human Adrenoceptors A pKd 6.86 6.99 7.12 ChEMBL
5-HT1A 5HT1A Rat 5-Hydroxytryptamine A pKi 6.93 6.93 6.93 ChEMBL
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
β2 ADRB2 Bovine Adrenoceptors A pIC50 8.07 8.07 8.07 Drug Central
5-HT1A 5HT1A Human 5-Hydroxytryptamine A pIC50 6.2 6.2 6.2 ChEMBL
β1 ADRB1 Human Adrenoceptors A pIC50 7.86 8.09 8.31 ChEMBL
β2 ADRB2 Human Adrenoceptors A pIC50 8.26 8.56 8.94 ChEMBL
β2 ADRB2 Bovine Adrenoceptors A pIC50 8.53 8.53 8.53 ChEMBL