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

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

TUBULIN INHIBITOR CHEMBL2095182 TUBULIN P04350 TUBULIN BETA-4A CHAIN HOMO SAPIENS STRUCTURALANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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