Cheminformatic Tools and Databases for Pharmacology

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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
CYCLOSPORINE

CYCLOSPORINENATURAL MOLECULE (link)


ATC L04AD01
ATC S01XA18

IMMUNOMODULATORY AGENT
PRODUCED AS A METABOLITE BY THE FUNGUS SPECIES BEAUVERIA NIVEA

OPHTHALMIC INJECTION ORAL

Cmax 224 NANOMOLAR

Tmax 3.5 HOUR

F 30 PERCENT

VD 214 LITER

PPB 90 PERCENT

Cl 29.2 LITER / HOUR

HT 19 HOUR

PEPTIDYL-PROLYL CIS-TRANS ISOMERASE (CYCLOPHILIN)

PDB 2WFJ (ATOMIC RESOLUTION CRYSTAL STRUCTURE OF THE PPIASE DOMAIN OF HUMAN CYCLOPHILIN G IN COMPLEX WITH CYCLOSPORIN A)

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

Download experimental 3D coordinates of CYCLOSPORINEA with added hydrogens

Peptidyl-prolyl cis-trans isomerase A P62937 (PPIA_HUMAN)ANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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