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
DEUCRAVACITINIB (has an active metabolite)

DEUCRAVACITINIB


ATC L04AF07

IMMUNOSUPPRESSANTS
IMMUNOMODULATING AGENTS
TYROSINE KINASE 2 (TYK2) ALLOSTERIC INHIBITOR
TREATMENT OF ADULTS WITH MODERATE-TO-SEVERE PLAQUE PSORIASIS

ORAL

Cmax 105.7 NANOMOLAR

Tmax 2.5 HOUR

F 99 PERCENT

VD 140 LITER

PPB 86 PERCENT

Cl 2.4 LITER / HOUR

HT 10 HOUR

SOLUBILITY PH DEPENDENT DECREASES WITH INCREASING PH

TYROSINE KINASE 2 (TYK2)

PDB 6NZP (CRYSTAL STRUCTURE OF TYROSINE KINASE 2 JH2 (PSEUDO KINASE DOMAIN) COMPLEXED WITH COMPOUND-11)

LIGAND CODE = LB7 (link to the list of PDB complexes)

Download experimental 3D coordinates of LB7 with added hydrogens

tyrosine kinase 2 (TYK2) UNIPROT P29597

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

2 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 DEUCRAVACITINIB (is an active metabolite)

DEUCRAVACITINIB


ATC L04AF07

IMMUNOSUPPRESSANTS
IMMUNOMODULATING AGENTS
TYROSINE KINASE 2 (TYK2) ALLOSTERIC INHIBITOR
TREATMENT OF ADULTS WITH MODERATE-TO-SEVERE PLAQUE PSORIASIS
BMT-153261 ACCOUNTS FOR APPROXIMATELY 20 PERCENT OF THE SYSTEMIC EXPOSURE

-

Cmax 12.1 NANOMOLAR

TYROSINE KINASE 2 (TYK2)

tyrosine kinase 2 (TYK2) UNIPROT P29597

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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