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
INFIGRATINIB

INFIGRATINIB


ATC L01EN03

ANTINEOPLASTIC
KINASE INHIBITOR
TREATMENT OF METASTATIC CHOLANGIOCARCINOMA

ORAL

Cmax 504 NANOMOLAR

Tmax 6 HOUR

VD 1600 LITER

PPB 96.8 PERCENT

Cl 33.1 LITER / HOUR

HT 33.5 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER AT PH 6.8

FGFR KINASE 1, 2, 3 AND 4 (IC50=1.1, 1, 2 AND 61 NANOMOLAR RESPECTIVELY)

PDB 3TT0 (CO-STRUCTURE OF FIBROBLAST GROWTH FACTOR RECEPTOR 1 KINASE DOMAIN WITH 3-(2,6-DICHLORO-3,5-DIMETHOXY-PHENYL)-1-{6-[4-(4-ETHYL-PIPERAZIN-1-YL)-PHENYLAMINO]-PYRIMIDIN-4-YL}-1-METHYL-UREA (BGJ398))

LIGAND CODE = 07J (link to the list of PDB complexes)

Download experimental 3D coordinates of 07J with added hydrogens

Unknown - more at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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