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
SAMIDORPHAN

SAMIDORPHAN

NERVOUS SYSTEM
TREATMENT OF SCHIZOPHRENIA OR BIPOLAR I DISORDER
OPIOID RECEPTOR ANTAGONIST OR PARTIAL AGONIST
N-DEALKYLATED AND N-OXIDE ARE ACTIVE METABOLITES BUT THEY DO NOT HAVE CAS NUMBER THUS NOT YET INCLUDED HERE

ORAL

Cmax 121.7 NANOMOLAR

Tmax 1.5 HOUR

F 69 PERCENT

PPB 28 PERCENT

Cl 40 LITER / HOUR

HT 9 HOUR

MU-OPIOID RECEPTOR (KI=0.052 NANOMOLAR)
KAPPA-OPIOID RECEPTOR (KI=0.23 NANOMOLAR)
DELTA-OPIOID RECEPTOR (KI=2.7 NANOMOLAR)

Unknown - more at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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