Cheminformatic Tools and Databases for Pharmacology

session 66254 - Total of 2 hits - Display   hits per page:

Add another drug(s) by one keyword:
Exemple: “nib“ and click on the Search button (do not press Enter on the keyboard)

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
ASPIRIN (has an active metabolite)

ASPIRIN


ATC N02BA01
ATC A01AD05
ATC B01AC06
ATC M01BA03
ATC N02BA51
ATC B01AC56
ATC N02BA71
ATC C10BX08
ATC C10BX12
ATC C10BX06
ATC C07FX04
ATC N02AJ07
ATC N02AJ02
ATC C07FX03
ATC N02AJ18
ATC C10BX02
ATC C10BX05
ATC C10BX01
ATC C10BX04
ATC C07FX02

NERVOUS SYSTEM
ANTI-INFLAMMATORY AGENTS
NSAID
ANTICOAGULANTS
CYCLOOXYGENASE INHIBITORS
FIBRINOLYTIC AGENTS
PLATELET AGGREGATION INHIBITORS
SALICYLATES

ORAL

Cmax 1.77 MICROMOLAR

VD 10 LITER

PPB 32 PERCENT

Cl 27.7 LITER / HOUR (EQN)

HT 0.25 HOUR

SOLUBILITY SLIGHTLY SOLUBLE IN WATER

PROSTAGLANDIN G/H SYNTHASE 1
PROSTAGLANDIN G/H SYNTHASE 2

PDB 4NSB (CRYSTAL STRUCTURE OF THE COMPLEX OF SIGNALING GLYCOPROTEIN, SPB-40 AND N-ACETYL SALICYLIC ACID AT 3.05 A RESOLUTION)

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

Download experimental 3D coordinates of AIN with added hydrogens

CYCLOOXYGENASE INHIBITOR CHEMBL2094253 CYCLOOXYGENASE P23219 PROSTAGLANDIN G/H SYNTHASE 1 HOMO SAPIENS ENZYME REDUCTASEANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

2 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
M ASPIRIN (is an active metabolite)

ASPIRINNATURAL MOLECULE (link)


ATC N02BA01
ATC A01AD05
ATC B01AC06
ATC M01BA03
ATC N02BA51
ATC B01AC56
ATC N02BA71
ATC C10BX08
ATC C10BX12
ATC C10BX06
ATC C07FX04
ATC N02AJ07
ATC N02AJ02
ATC C07FX03
ATC N02AJ18
ATC C10BX02
ATC C10BX05
ATC C10BX01
ATC C10BX04
ATC C07FX02

NERVOUS SYSTEM
ANTI-INFLAMMATORY AGENTS
NSAID
ANTICOAGULANTS
CYCLOOXYGENASE INHIBITORS
FIBRINOLYTIC AGENTS
PLATELET AGGREGATION INHIBITORS
SALICYLATES

-

PPB 90 PERCENT

HT 6 HOUR

PROSTAGLANDIN G/H SYNTHASE 1
PROSTAGLANDIN G/H SYNTHASE 2

PDB 2FN1 (CRYSTAL STRUCTURES OF YERSINIA ENTEROCOLITICA SALICYLATE SYNTHASE (IRP9) IN COMPLEX WITH THE REACTION PRODUCTS SALICYLATE AND PYRUVATE)

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

Download experimental 3D coordinates of SAL with added hydrogens

CYCLOOXYGENASE INHIBITOR CHEMBL2094253 CYCLOOXYGENASE P23219 PROSTAGLANDIN G/H SYNTHASE 1 HOMO SAPIENS ENZYME REDUCTASEANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



Copyright © 2019 Université Côte d'Azur CNRS - All rights reserved
  | Contact |