Cheminformatic Tools and Databases for Pharmacology

session 31138 - 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
FOLIC ACID (is an active metabolite)

FOLIC ACID


ATC B03BB01
ATC B03BB51
ATC B03AE02
ATC B03AE01
ATC V04CX02

BLOOD
VITAMIN B9
DIETARY SUPPLEMENT

ORAL INJECTION INTRAVENOUS

PDB 4P3R (CRYOGENIC WT DHFR, TIME-AVERAGED ENSEMBLE)

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

Download experimental 3D coordinates of FOL with added hydrogens

Thymidylate synthase P04818 (TYSY_HUMAN)ANSM (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
LEUCOVORIN (has an active metabolite)

LEUCOVORIN


ATC B03BB01
ATC B03BB51
ATC B03AE02
ATC B03AE01
ATC V04CX02

VARIOUS
ANTIANEMIC
ANTIDOTE TO FOLIC ACID ANTAGONISTS
ANTINEOPLASTIC ADJUNCTS
RESCUE AFTER HIGH-DOSE METHOTREXATE THERAPY IN OSTEOSARCOMA
USE IN COMBINATION CHEMOTHERAPY WITH 5-FLUOROURACIL
RAPIDLY ABSORBED AND ENTERS THE GENERAL BODY POOL OF REDUCED FOLATES
CONVERTED TO 5-METHYLTETRAHYDROFOLIC ACID (5-METHYL-THF)

INJECTION ORAL

VD 16.2 LITER (65 KILOGRAM)

PPB 91 PERCENT

Cl 22.6 LITER / HOUR (65 KILOGRAM)

HT 1.3 HOUR

SOLUBILITY SOLUBLE IN WATER

PDB 4LXX (CRYSTAL STRUCTURE WLARD, A SUGAR 3N-FORMYL TRANSFERASE IN THE PRESENCE OF DTDP-FUC3NFO AND 5-N-FORMYL-THF)

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

Download experimental 3D coordinates of FON with added hydrogens

Thymidylate synthase P04818 (TYSY_HUMAN)ANSM (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
LEVOLEUCOVORIN (has an active metabolite)

LEVOLEUCOVORIN
LEUCOVORIN


ATC B03BB01
ATC B03BB51
ATC B03AE02
ATC B03AE01
ATC V04CX02

VARIOUS
ANTIANEMIC
ANTIDOTE TO FOLIC ACID ANTAGONISTS
ANTINEOPLASTIC ADJUNCTS
RESCUE AFTER HIGH-DOSE METHOTREXATE THERAPY IN OSTEOSARCOMA
USE IN COMBINATION CHEMOTHERAPY WITH 5-FLUOROURACIL
RAPIDLY ABSORBED AND ENTERS THE GENERAL BODY POOL OF REDUCED FOLATES
CONVERTED TO 5-METHYLTETRAHYDROFOLIC ACID (5-METHYL-THF)

INJECTION ORAL INTRAVENOUS

VD 16.2 LITER (65 KILOGRAM)

PPB 91 PERCENT

Cl 22.6 LITER / HOUR (65 KILOGRAM)

HT 1.3 HOUR

SOLUBILITY SOLUBLE IN WATER

PDB 3UWL (CRYSTAL STRUCTURE OF ENTEROCCOCUS FAECALIS THYMIDYLATE SYNTHASE (EFTS) IN COMPLEX WITH 5-FORMYL TETRAHYDROFOLATE)

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

Download experimental 3D coordinates of FOZ with added hydrogens

Not found at DrugCentralANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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