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
VISMODEGIB

VISMODEGIB


ATC L01XX43

ANTINEOPLASTIC AGENTS
HEDGEHOG SIGNALING PATHWAY INHIBITOR

ORAL

F 31.8 PERCENT (150 MILLIGRAM)

VD 21.5 LITER (150 MILLIGRAM)

PPB 99 PERCENT

Cl 0.15 LITER / HOUR (EQN)

HT 96 HOUR

SOLUBILITY 0.1 MICROGRAM / MILLILITER AT PH 7

SMOOTHENED TRANSMEMBRANE PROTEIN (IC50 = 7 NANOMOLAR) PMID22268551

PDB 5L7I (STRUCTURE OF HUMAN SMOOTHENED IN COMPLEX WITH VISMODEGIB)

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

Download experimental 3D coordinates of VIS with added hydrogens

SMOOTHENED HOMOLOG INHIBITOR CHEMBL5971 SMOOTHENED HOMOLOG Q99835 SMOOTHENED HOMOLOG HOMO SAPIENS MEMBRANE RECEPTOR 7TMFZ SMOOTHENEDEMA

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