cimetidine


SMILES N#CNC(=NC)NCCSCc1nc[nH]c1C
InChIKey AQIXAKUUQRKLND-UHFFFAOYSA-N

Chemical properties

Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 5
Molecular weight (Da) 252.1

Drug properties

Molecular type Small molecule
Physiological/Surrogate Surrogate
Approved drug Yes

Database connections

Ligand site mutations H2

Bioactivities

Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
H2 HRH2 Human Histamine A pKi 6.85 6.85 6.85 Guide to Pharmacology
H2 HRH2 Rat Histamine A pKi 5.9 5.9 5.9 Guide to Pharmacology
H2 HRH2 Rat Histamine A pKd 6.6 6.6 6.6 ChEMBL
H2 HRH2 Human Histamine A pKi 5.26 6.58 7.16 ChEMBL
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 5.15 5.15 5.15 PDSP Ki database
H3 HRH3 Rat Histamine A pKi 5.1 5.1 5.1 PDSP Ki database
H1 HRH1 Human Histamine A pKi 5.0 5.0 5.0 PDSP Ki database
H3 HRH3 Human Histamine A pKi 5.0 5.0 5.0 PDSP Ki database
H4 HRH4 Human Histamine A pKi 5.0 5.0 5.0 PDSP Ki database
H2 HRH2 Guinea pig Histamine A pKi 6.33 6.33 6.33 PDSP Ki database
H2 HRH2 Human Histamine A pKi 5.0 5.6 6.2 PDSP Ki database
5-HT2A 5HT2A Human 5-Hydroxytryptamine A pKi 8.29 8.29 8.29 Drug Central
H2 HRH2 Human Histamine A pKd 8.21 8.21 8.21 Drug Central
H2 HRH2 Rat Histamine A pKi 8.23 8.23 8.23 Drug Central
H2 HRH2 Guinea pig Histamine A pKd 8.18 8.18 8.18 Drug Central
Receptor Activity Source
GTP Uniprot Species Family Class Type Min Avg Max Database
M1 ACM1 Rat Acetylcholine (muscarinic) A Potency 7.05 7.05 7.05 ChEMBL
H2 HRH2 Human Histamine A pIC50 5.26 6.23 6.85 ChEMBL
TSH TSHR Human Glycoprotein hormone A Potency 5.8 5.8 5.8 ChEMBL