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
DORAVIRINE

DORAVIRINE


ATC J05AG06
ATC J05AR24

ANTIINFECTIVES
ANTIRETROVIRAL DRUG
A PYRIDINONE NON-NUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITOR (NNRTI)
TREATMENT OF HIV-1 INFECTION

ORAL

Cmax 2.26 MICROMOLAR

Tmax 2 HOUR

F 64 PERCENT

VD 60.5 LITER

PPB 76 PERCENT

Cl 6.36 LITER / HOUR

HT 15 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

HIV-1 REVERSE TRANSCRIPTASE

PDB 4NCG (HIV NON-NUCLEOSIDE REVERSE TRANSCRIPTASE)

LIGAND CODE = 2KW (link to the list of PDB complexes)

Download experimental 3D coordinates of 2KW with added hydrogens

Reverse transcriptase/RNaseH Q72547ANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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