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
OLAPARIB

OLAPARIB


ATC L01XX46

ANTINEOPLASTIC
POLY (ADP-RIBOSE) POLYMERASE (PARP) INHIBITOR
TREATMENT OF OVARIAN CANCER

ORAL

Tmax 2 HOUR

VD 167 LITER

PPB 82 PERCENT

Cl 8.6 LITER / HOUR

HT 11.9 HOUR

SOLUBILITY PH-INDEPENDENT LOW SOLUBILITY OF APPROXIMATELY 0.1 MILLIGRAM / MILLILITER ACROSS THE PHYSIOLOGICAL PH RANGE

TANKYRASE 2

PDB 5DS3 (CRYSTAL STRUCTURE OF CONSTITUTIVELY ACTIVE PARP-1)

LIGAND CODE = 09L (link to the list of PDB complexes)

Download experimental 3D coordinates of 09L with added hydrogens

PARP 1, 2 & 3 INHIBITOR CHEMBL3390820 PARP 1, 2 AND 3 P09874 POLY [ADP-RIBOSE] POLYMERASE 1 HOMO SAPIENS ENZYMEEMA

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