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
NIFEDIPINE

NIFEDIPINE


ATC C08CA05
ATC C08GA01
ATC C08CA55
ATC C07FB03

CARDIOVASCULAR
CORONARY VASODILATOR
CALCIUM CHANNEL BLOCKERS
DIHYDROPYRIDINES

ORAL

Cmax 332 NANOMOLAR

Tmax 0.5 HOUR

F 86 PERCENT

VD 51.3 LITER (65 KILOGRAM)

PPB 95 PERCENT

Cl 31.1 LITER / HOUR

HT 2 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

VOLTAGE-DEPENDENT CALCIUM CHANNEL

PDB 6JP5 (RABBIT CAV1.1-NIFEDIPINE COMPLEX)

LIGAND CODE = C5U (link to the list of PDB complexes)

Download experimental 3D coordinates of C5U with added hydrogens

VOLTAGE-GATED L-TYPE CALCIUM CHANNEL BLOCKER CHEMBL2095229 VOLTAGE-GATED L-TYPE CALCIUM CHANNEL O60840 VOLTAGE-DEPENDENT L-TYPE CALCIUM CHANNEL SUBUNIT ALPHA-1F HOMO SAPIENS ION CHANNEL VGC VG CAANSM (in French)

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