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
NITROGLYCERIN

NITROGLYCERIN


ATC C01DA02
ATC C05AE01
ATC C01DA52

CARDIOVASCULAR
TREATMENT OF ANGINAL ATTACK
RELAXATION OF VASCULAR SMOOTH MUSCLE
VASODILATATOR
NITROGLYCERIN FORMS FREE RADICAL NITRIC OXIDE (NO) WHICH ACTIVATES GUANYLATE CYCLASE

INJECTION SUBLINGUAL TRANSDERMAL INTRA

Cmax 4.5 NANOMOLAR

Tmax 0.125 HOUR

F 40 PERCENT

VD 214.5 LITER (65 KILOGRAM)

PPB 60 PERCENT

Cl 816 LITER / HOUR

HT 0.046 HOUR

PDB 4FR8 (CRYSTAL STRUCTURE OF HUMAN ALDEHYDE DEHYDROGENASE-2 IN COMPLEX WITH NITROGLYCERIN)

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

Download experimental 3D coordinates of TNG with added hydrogens

SOLUBLE GUANYLATE CYCLASE ACTIVATOR CHEMBL2111348 SOLUBLE GUANYLATE CYCLASE O75343 GUANYLATE CYCLASE SOLUBLE SUBUNIT BETA-2 HOMO SAPIENS ENZYME LYASE GUANYLATE CYCLASE SOLUBLE GUANYLATE CYCLASEEMA

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