Cheminformatic Tools and Databases for Pharmacology

session 69724 - Total of 3 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
GEMCITABINE (has an active metabolite)

GEMCITABINE


ATC L01BC05

ANTINEOPLASTIC
ANTIMETABOLITES

INJECTION INTRAVENOUS

VD 80 LITER

PPB 0 PERCENT

Cl 88 LITER / HOUR

HT 1 HOUR

SOLUBILITY SOLUBLE IN WATER

DEOXYCYTIDINE KINASE

PDB 2NO0 (C4S DCK VARIANT OF DCK IN COMPLEX WITH GEMCITABINE+ADP)

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

Download experimental 3D coordinates of GEO with added hydrogens

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
M GEMCITABINE (is an active metabolite)

GEMCITABINE


ATC L01BC05

ANTINEOPLASTIC
ANTIMETABOLITES

- DEOXYCYTIDINE KINASE

PDB 2EUD (STRUCTURES OF YEAST RIBONUCLEOTIDE REDUCTASE I COMPLEXED WITH LIGANDS AND SUBUNIT PEPTIDES)

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

Download experimental 3D coordinates of GCQ with added hydrogens

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

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

3 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 GEMCITABINE (is an active metabolite)

GEMCITABINE


ATC L01BC05

ANTINEOPLASTIC
ANTIMETABOLITES

- DEOXYCYTIDINE KINASE

PDB 3MDC (DNA POLYMERASE LAMBDA IN COMPLEX WITH DFDCTP)

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

Download experimental 3D coordinates of GTF with added hydrogens

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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