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
COLCHICINE

COLCHICINENATURAL MOLECULE (link)


ATC M04AC01
ATC M04AC51

MUSCULO-SKELETAL
ANTIMITOTIC
INHIBITION OF BETA-TUBULIN POLYMERIZATION
ALKALOID
GOUT SUPPRESSANT

ORAL

Cmax 6.25 NANOMOLAR (0.6 MILLIGRAM)

Tmax 1.5 HOUR

F 45 PERCENT

VD 341.5 LITER

PPB 39 PERCENT

Cl 54.1 LITER / HOUR

HT 28.9 HOUR

SOLUBILITY SOLUBLE IN WATER

TUBULIN

PDB 4X1K (DISCOVERY OF CYTOTOXIC DOLASTATIN 10 ANALOGS WITH N-TERMINAL MODIFICATIONS)

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

Download experimental 3D coordinates of LOC with added hydrogens

Unknown

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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