Cheminformatic Tools and Databases for Pharmacology

session 31613 - 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
SIROLIMUS (is an active metabolite)

SIROLIMUSNATURAL MOLECULE (link)


ATC L04AA10
ATC S01XA23

ANTINEOPLASTIC
IMMUNOSUPPRESSIVE
SIROLIMUS BINDS TO THE IMMUNOPHILIN FK BINDING PROTEIN-12 (FKBP-12)
PROTEIN-PROTEIN INHIBITOR

ORAL

Cmax 15.7 NANOMOLAR

Tmax 2.1 HOUR

F 14 PERCENT

VD 780 LITER (65 KILOGRAM)

PPB 92 PERCENT

Cl 11.2 LITER / HOUR (65 KILOGRAM)

HT 62 HOUR

SOLUBILITY INSOLUBLE IN WATER

FK BINDING PROTEIN-12 (FKBP-12)

PDB 5HKG (TOTAL CHEMICAL SYNTHESIS, REFOLDING AND CRYSTALLOGRAPHIC STRUCTURE OF A FULLY ACTIVE IMMUNOPHILIN: CALSTABIN 2 (FKBP12.6).)

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

Download experimental 3D coordinates of RAP with added hydrogens

FK506-BINDING PROTEIN 1A INHIBITOR CHEMBL1902 FK506-BINDING PROTEIN 1A P62942 PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FKBP1A HOMO SAPIENS ENZYME ISOMERASEANSM (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
TEMSIROLIMUS (has an active metabolite)

TEMSIROLIMUS


ATC L01XE09

ANTINEOPLASTIC AGENTS
TREATMENT OF ADVANCED RENAL CELL CARCINOMA
PROTEIN-PROTEIN INTERACTION INHIBITOR FKBP12 / MTOR (MAMMALIAN TARGET OF RAPAMYCIN)
TREATMENT OF MANTLE CELL LYMPHOMA (MCL) (DRUG FOR RARE DISEASE IN EUROPE)

INTRAVENOUS

Cmax 056 MICROMOLAR (25 MILLIGRAM)

VD 172 LITER

Cl 16.2 LITER / HOUR

HT 17.3 HOUR

SOLUBILITY PRACTICALLY INSOLUBLE IN WATER

FK506 BINDING PROTEIN-12 (FKBP-12)/MTOR COMPLEX

FK506-BINDING PROTEIN 1A INHIBITOR CHEMBL1902 FK506-BINDING PROTEIN 1A P62942 PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FKBP1A HOMO SAPIENS ENZYME ISOMERASEANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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