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
SELPERCATINIB

SELPERCATINIB


ATC L01EX22

ANTINEOPLASTIC
RET KINASE INHIBITOR
TREATMENT OF METASTATIC RET FUSION-POSITIVE NON-SMALL CELL LUNG CANCER (NSCLC)
INHIBITOR OF VEGFR1 AND VEGFR3 AND FGFR 1, 2, AND 3

ORAL

Cmax 5.6 MICROMOLAR

Tmax 2 HOUR

F 73 PERCENT

VD 191 LITER

PPB 97 PERCENT

Cl 6 LITER / HOUR

HT 32 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

RET
VEGFR1
VEGFR3
FGFR1
FGFR2
FGFR3

PDB 7JU6 (STRUCTURE OF RET PROTEIN TYROSINE KINASE IN COMPLEX WITH SELPERCATINIB)

LIGAND CODE = Q6G (link to the list of PDB complexes)

Download experimental 3D coordinates of Q6G 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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