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
TEMSAVIR (is an active metabolite)

TEMSAVIR


ATC J05AX29

ANTIINFECTIVES
A HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (HIV-1) GP120-DIRECTED ATTACHMENT INHIBITOR
ANTIRETROVIRAL

-

Cmax 3.74 MICROMOLAR

Tmax 2 HOUR

F 26.9 PERCENT

VD 29.5 LITER

PPB 88.4 PERCENT

Cl 66.4 LITER / HOUR

HT 11 HOUR

HIV-1 GP120

PDB 5U7O (CRYSTAL STRUCTURE OF HIV-1 BG505 SOSIP.664 PREFUSION ENV TRIMER BOUND TO SMALL MOLECULE HIV-1 ENTRY INHIBITOR BMS-626529 IN COMPLEX WITH HUMAN ANTIBODIES PGT122 AND 35O22 AT 3.8 ANGSTROM)

LIGAND CODE = 83J (link to the list of PDB complexes)

Download experimental 3D coordinates of 83J with added hydrogens

Envelope glycoprotein gp160 UNIPROT Q75760 env

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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