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
TIRBANIBULIN

TIRBANIBULIN


ATC D06BX03

DERMATOLOGICALS
MICROTUBULE INHIBITOR
TREATMENT OF ACTINIC KERATOSIS OF THE FACE OR SCALP

TOPICAL

Cmax 0.78 NANOMOLAR

Tmax 7 HOUR

PPB 88 PERCENT

TUBULIN

PDB 6KNZ (CRYSTAL STRUCTURE OF T2R-TTL-KXO1 COMPLEX)

LIGAND CODE = DN0 (link to the list of PDB complexes)

Download experimental 3D coordinates of DN0 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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