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
COCAINE

COCAINENATURAL MOLECULE (link)


ATC N01BC01
ATC R02AD03
ATC S01HA01
ATC S02DA02

NERVOUS SYSTEM
ESTER LOCAL ANESTHETIC
LOCAL ANESTHESIA OF THE MUCOUS MEMBRANES OF THE NASAL CAVITIES
REVERSIBLY BLOCKING SODIUM CHANNELS

NASAL

Cmax 142.4 NANOMOLAR

Tmax 0.42 HOUR

VD 3877 LITER

PPB 88 PERCENT

Cl 3096 LITER / HOUR

HT 1.3 HOUR

SODIUM CHANNELS

PDB 1Q72 (ANTI-COCAINE ANTIBODY M82G2 COMPLEXED WITH COCAINE)

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

Download experimental 3D coordinates of COC with added hydrogens

ION CHANNEL SCN1A_HUMAN P35498 SCN2A_HUMAN Q99250 SCN3A_HUMAN Q9NY46ANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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