Cheminformatic Tools and Databases for Pharmacology

session 45813 - 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
GLYCEROL PHENYLBUTYRATE (has an active metabolite)

GLYCEROL PHENYLBUTYRATE


ATC A16AX09

NITROGEN-BINDING AGENT FOR CHRONIC UREAC CYCLE DISORDERS (UCDS)
AMMONIA SCAVENGER
SUBSTRATE METABOLIZED BY LIPASES (PANCREATIC TRIGLYCERIDE LIPASE, CARBOXYL ESTER LIPASE, AND PANCREATIC LIPASE–RELATED PROTEIN 2) AND BY ESTERASES IN HUMAN PLASMA (IN VITRO)

ORAL

SOLUBILITY INSOLUBLE IN WATER

PANCREATIC TRIGLYCERIDE LIPASE
CARBOXYL ESTER LIPASE
PANCREATIC LIPASE–RELATED PROTEIN 2
HUMAN ESTERASES

GLUTAMINE CHELATING AGENT CHEMBL2366039 GLUTAMINE HOMO SAPIENSANSM (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
PHENYLACETATE (is an active metabolite)

PHENYLACETATENATURAL MOLECULE (link)


ATC A16AX09

NITROGEN-BINDING AGENT FOR CHRONIC UREAC CYCLE DISORDERS (UCDS)
AMMONIA SCAVENGER
SUBSTRATE METABOLIZED BY PHENYLACETYL-COA: L-GLUTAMINE-N-ACETYLTRANSFERASE
COMPOUND THAT CONJUGATES WITH GLUTAMINE VIA ACETYLATION TO FORM PHENYLACETYLGLUTAMINE
PHENYLACETYLGLUTAMINE THEN IS EXCRETED BY THE KIDNEYS
ON A MOLAR BASIS, IT IS COMPARABLE TO UREA (EACH CONTAINING TWO MOLES OF NITROGEN)
THEREFORE, PHENYLACETYLGLUTAMINE PROVIDES AN ALTERNATE VEHICLE FOR WASTE NITROGEN EXCRETION

-

Cmax 205.8 MICROMOLAR

Tmax 3.7 HOUR

PPB 51 PERCENT

HT 1.15 HOUR

SOLUBILITY SOLUBLE IN WATER

PHENYLACETYL-COA: L-GLUTAMINE-N-ACETYLTRANSFERASE

PDB 2ISF (CRYSTAL STRUCTURE OF C298A W219Y ALDOSE REDUCTASE COMPLEXED WITH PHENYLACETIC ACID)

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

Download experimental 3D coordinates of PAC with added hydrogens

GLUTAMINE CHELATING AGENT CHEMBL2366039 GLUTAMINE HOMO SAPIENSANSM (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
PHENYLBUTYRATE (is an active metabolite) (has an active metabolite)

PHENYLBUTYRATE


ATC A16AX03

METABOLISM
SUPPLEMENT
DECREASED ELEVATED PLASMA AMMONIA GLUTAMINE LEVELS
ANTIHYPERAMMONEMIC
UREA CYCLE DISORDERS
RAPIDLY METABOLIZED TO PHENYLACETATE
NITROGEN-BINDING AGENT FOR CHRONIC UREAC CYCLE DISORDERS (UCDS)

ORAL

Cmax 1.32 MILLIMOLAR (5 GRAMS)

Tmax 1 HOUR

PPB 89 PERCENT

HT 0.77 HOUR

SOLUBILITY SOLUBLE IN WATER

PHENYLACETYL-COA: L-GLUTAMINE-N-ACETYLTRANSFERASE

PDB 3TZ2 (CRYSTAL STRUCTURE OF BRANCHED-CHAIN ALPHA-KETOACID DEHYDROGENASE KINASE/PHENYLBUTYRATE COMPLEX)

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

Download experimental 3D coordinates of CLT with added hydrogens

GLUTAMINE CHELATING AGENT CHEMBL2366039 GLUTAMINE HOMO SAPIENSANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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