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
ABAMETAPIR DISCONTINUED

ABAMETAPIR


ATC P03AX07

ANTIPARASITIC
PEDICULICIDE
TREATMENT OF HEAD LICE
METALLOPROTEINASE INHIBITOR

TOPICAL

Cmax 222 NANOMOLAR

Tmax 1.05 HOUR

PPB 91.8 PERCENT

HT 21 HOUR

METALLOPROTEINASE

PDB 5ARC (COOPERATIVE BIO-METALLIC SELECTIVITY IN A TAILORED PROTEASE ENABLES CREATION OF A C-C CROSS-COUPLING HECKASE)

LIGAND CODE = EL3 (link to the list of PDB complexes)

Download experimental 3D coordinates of EL3 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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