Cheminformatic Tools and Databases for Pharmacology

session 62565 - Total of 2 hits - Display   hits per page:

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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
CAPECITABINE (has an active metabolite)

CAPECITABINE


ATC L01BC06

ANTINEOPLASTIC
BREAST CANCER
COLORECTAL CANCER
COLON CANCER
ANTIMETABOLITES
NUCLEOSIDE METABOLIC INHIBITOR
METABOLIZED ENZYMATICALLY TO 5-FU

ORAL

Tmax 1.5 HOUR

PPB 60 PERCENT

HT 0.75 HOUR

SOLUBILITY 26 MILLIGRAM / MILLILITER

CARBOXYLESTERASE

THYMIDYLATE SYNTHASE INHIBITOR CHEMBL1952 THYMIDYLATE SYNTHASE P04818 THYMIDYLATE SYNTHASE HOMO SAPIENS ENZYME TRANSFERASEANSM (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
FLUOROURACIL (is an active metabolite) (has an active metabolite)

FLUOROURACIL


ATC L01BC02
ATC L01BC52

ANTINEOPLASTIC
ANTIMETABOLITES
IMMUNOSUPPRESSIVE AGENTS

INJECTION TOPICAL

Cmax 88.3 NANOMOLAR

Tmax 1.03 HOUR

VD 14.9 LITER (65 KILOGRAM)

PPB 85 PERCENT

Cl 101.4 LITER / HOUR (65 KILOGRAM)

HT 0.12 HOUR

SOLUBILITY SPARINGLY SOLUBLE IN WATER

DIHYDROPYRIMIDINE DEHYDROGENASE [NADP+]

PDB 3KVR (TRAPPING OF AN OXOCARBENIUM ION INTERMEDIATE IN UP CRYSTALS)

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

Download experimental 3D coordinates of URF with added hydrogens

THYMIDYLATE SYNTHASE INHIBITOR CHEMBL1952 THYMIDYLATE SYNTHASE P04818 THYMIDYLATE SYNTHASE HOMO SAPIENS ENZYME TRANSFERASEANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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