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
M AMIFOSTINE (is an active metabolite)

AMIFOSTINE


ATC V03AF05

VARIOUS
RADIATION-PROTECTIVE AGENTS
REDUCTION OF THE CUMULATIVE RENAL TOXICITY OF CISPLATIN AND FOR THE REDUCTION OF THE TOXIC EFFECTS OF RADIATION ON NORMAL ORAL TISSUES
SCAVENGE REACTIVE OXYGEN SPECIES

-

Cmax 35 MICROMOLAR

HT 0.13 HOUR

ALKALINE PHOSPHATASE

PDB 7NIZ (HUMAN 14-3-3 SIGMA IN COMPLEX WITH HUMAN ESTROGEN RECEPTOR ALPHA PEPTIDE AND LIGANDS FUSICOCCIN-A AND WR-1065)

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

Download experimental 3D coordinates of UGH with added hydrogens

Unknown

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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