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
LAMIVUDINE (has an active metabolite)

LAMIVUDINE


ATC J05AF05
ATC J05AR02
ATC J05AR11
ATC J05AR16
ATC J05AR12
ATC J05AR13
ATC J05AR24
ATC J05AR07
ATC J05AR01
ATC J05AR04
ATC J05AR05
ATC J05AR25
ATC J05AR27

ANTIINFECTIVES
ANTIVIRAL
ANTI-HIV AGENTS
ANTI-HBV AGENTS
NUCLEOSIDE AND NUCLEOTIDE REVERSE TRANSCRIPTASE INHIBITORS (NRTIS)

ORAL

Cmax 15.1 MICROMOLAR (300 MILLIGRAM) PMID11605717

Tmax 1.3 HOUR

F 87 PERCENT

VD 84.5 LITER (65 KILOGRAM)

PPB 36 PERCENT

Cl 23.9 LITER / HOUR

HT 6 HOUR

SOLUBILITY OF 70 MILLIGRAM / MILLILITER IN WATER

REVERSE TRANSCRIPTASE (GAG-POL POLYPROTEIN)

PDB 2NOA (THE STRUCTURE OF DEOXYCYTIDINE KINASE COMPLEXED WITH LAMIVUDINE AND ADP.)

LIGAND CODE = 3TC (link to the list of PDB complexes)

Download experimental 3D coordinates of 3TC with added hydrogens

HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE INHIBITOR CHEMBL247 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE Q72547 REVERSE TRANSCRIPTASE/RNASEH HUMAN IMMUNODEFICIENCY VIRUS 1 ENZYME HYDROLASEANSM (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 LAMIVUDINE (is an active metabolite)

LAMIVUDINE


ATC J05AF05
ATC J05AR02
ATC J05AR11
ATC J05AR16
ATC J05AR12
ATC J05AR13
ATC J05AR24
ATC J05AR07
ATC J05AR01
ATC J05AR04
ATC J05AR05
ATC J05AR25
ATC J05AR27

ANTIINFECTIVES
ANTIVIRAL
ANTI-HIV AGENTS
ANTI-HBV AGENTS
NUCLEOSIDE AND NUCLEOTIDE REVERSE TRANSCRIPTASE INHIBITORS (NRTIS)

- REVERSE TRANSCRIPTASE (GAG-POL POLYPROTEIN)

PDB 4K4H (TERNARY CRYSTAL STRUCTURES OF A HUMAN DNA POLYMERASE LAMBDA IN COMPLEX WITH DNA AND (-)3TC-TP.)

LIGAND CODE = 1RZ (link to the list of PDB complexes)

Download experimental 3D coordinates of 1RZ with added hydrogens

HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE INHIBITOR CHEMBL247 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE Q72547 REVERSE TRANSCRIPTASE/RNASEH HUMAN IMMUNODEFICIENCY VIRUS 1 ENZYME HYDROLASEANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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