Cheminformatic Tools and Databases for Pharmacology

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1 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
METHYLERGONOVINE

METHYLERGONOVINE


ATC G02AB01
ATC G02AC01

VARIOUS
OXYTOCIC
ERGOT ALKALOID
THE PREVENTION AND CONTROL OF POSTPARTUM HEMORRHAGE
ALPHA-1 ADRENERGIC RECEPTOR PARTIAL AGONIST
SEROTONERGIC (5-HT2) RECEPTOR PARTIAL AGONIST
CONSTRICTION OF UTERINE VASCULAR SMOOTH MUSCLE (PMID24328019)

ORAL INJECTION

Cmax 9.56 NANOMOLAR

Tmax 1.12 HOUR

F 60 PERCENT

VD 56.1 LITER

Cl 14.4 LITER / HOUR

HT 3.39 HOUR

ALPHA-1 ADRENERGIC RECEPTOR
SEROTONERGIC (5-HT2) RECEPTOR

PDB 6DRY (STRUCTURAL DETERMINANTS OF ACTIVATION AND BIASED AGONISM AT THE 5-HT2B RECEPTOR)

LIGAND CODE = H8D (link to the list of PDB complexes)

Download experimental 3D coordinates of H8D with added hydrogens

DOPAMINE D1 RECEPTOR ANTAGONIST CHEMBL2056 DOPAMINE D1 RECEPTOR P21728 D(1A) DOPAMINE RECEPTOR HOMO SAPIENS MEMBRANE RECEPTOR 7TM1 SMALLMOL MONOAMINE RECEPTOR DOPAMINE RECEPTOREMA

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