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
FLUMAZENIL

FLUMAZENIL


ATC V03AB25

VARIOUS
BENZODIAZEPINE ANTAGONIST
ANTIDOTES
GABA ANATAGONIST

INJECTION

Cmax 79 NANOMOLAR

VD 65 LITER (65 KILOGRAM)

PPB 50 PERCENT

Cl 58.5 LITER / HOUR (65 KILOGRAM)

HT 1 HOUR

SOLUBILITY INSOLUBLE IN WATER

GAMMA-AMINOBUTYRIC-ACID RECEPTOR

PDB 6D6T (HUMAN GABA-A RECEPTOR ALPHA1-BETA2-GAMMA2 SUBTYPE IN COMPLEX WITH GABA AND FLUMAZENIL, CONFORMATION B)

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

Download experimental 3D coordinates of FYP with added hydrogens

GABA-A RECEPTOR ANION CHANNEL ALLOSTERIC ANTAGONIST CHEMBL2093872 GABA-A RECEPTOR ANION CHANNEL P14867 GAMMA-AMINOBUTYRIC ACID RECEPTOR SUBUNIT ALPHA-1 HOMO SAPIENS ION CHANNEL LGIC GABAAEMA

ANSM (in French)

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Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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