Famílias de Medicamentos
Relações estruturais dentro das classes de medicamentos — como a alteração de um único átomo pode transformar a potência, seletividade ou farmacocinética.
The Triptan Family
Tryptamine indole
Triptans are selective 5-HT1B/1D receptor agonists derived from the tryptamine scaffold that abort migraine attacks by causing cranial vasoconstriction and …
The BCR-ABL Inhibitor Family
Pyrimidine-aminobenzamide
BCR-ABL inhibitors transformed chronic myeloid leukemia from a fatal disease to a manageable chronic condition, using a pyrimidine-aminobenzamide (imatinib) or …
The EGFR Inhibitor Family
Quinazoline
EGFR tyrosine kinase inhibitors use a quinazoline scaffold that mimics ATP adenine binding to the EGFR hinge, with aniline substituents …
The ARB Family
Biphenyl-tetrazole
ARBs compete with angiotensin II at the AT1 receptor using a biphenyl-tetrazole scaffold that mimics the C-terminal phenylalanine of angiotensin …
The Macrolide Antibiotic Family
14/15/16-membered lactone
Macrolide antibiotics inhibit bacterial protein synthesis by binding to the 50S ribosomal subunit and blocking translocation, using a large polyketide …
The NSAID Family
Arylacetic acid
NSAIDs inhibit cyclooxygenase (COX-1 and COX-2) enzymes through diverse aryl acid scaffolds that occupy the arachidonic acid channel and form …
The Kinase Inhibitor Type II Family
DFG-out binders
Type II kinase inhibitors exploit the DFG-out inactive conformation of protein kinases by binding a hydrophobic allosteric pocket adjacent to …
The Phenothiazine Antipsychotic Family
Tricyclic phenothiazine
Phenothiazine antipsychotics block dopamine D2 receptors in the mesolimbic pathway to treat positive symptoms of schizophrenia, using a tricyclic dibenzothiazine …
The Tetracycline Family
Linear tetracyclic
Tetracycline antibiotics inhibit bacterial protein synthesis by blocking aminoacyl-tRNA entry at the ribosomal A-site through reversible Mg2+-chelation-dependent binding to 16S …
The ACE Inhibitor Family
Proline derivative
ACE inhibitors are transition-state mimics that chelate the catalytic zinc of angiotensin-converting enzyme via a thiol, carboxylate, or phosphonate group, …
The JAK Inhibitor Family
Various heterocycles
JAK inhibitors are ATP-competitive kinase inhibitors targeting Janus kinase family members (JAK1, JAK2, JAK3, TYK2) that block cytokine receptor signaling …
The PARP Inhibitor Family
Nicotinamide mimic
PARP inhibitors are nicotinamide bioisosteres that competitively bind the NAD+-binding catalytic domain of PARP1/2 to block single-strand DNA break repair, …
The Anti-TNF Family
IgG scaffold
Anti-TNF biologics are the best-selling drug class in history, using humanized IgG1 monoclonal antibodies or TNFR2-Fc fusion proteins to neutralize …
The Benzodiazepine Family
1,4-Benzodiazepine
Benzodiazepines positively modulate GABA-A receptors at the benzodiazepine binding site located at the alpha/gamma-2 subunit interface, with C7 electron-withdrawing substituents, …
The Beta-Blocker Family
Aryloxypropanolamine
Beta-blockers share an aryloxypropanolamine core that mimics catecholamines at the beta-adrenergic receptor, with selectivity for beta-1 over beta-2 determined by …
The Checkpoint Inhibitor Family
Humanized IgG4
Immune checkpoint inhibitors are monoclonal antibodies targeting PD-1, PD-L1, or CTLA-4 that reinvigorate exhausted tumor-infiltrating T cells by blocking inhibitory …
The DPP-4 Inhibitor Family
Various scaffolds
DPP-4 inhibitors (gliptins) prolong the action of incretin hormones GLP-1 and GIP by selectively inhibiting dipeptidyl peptidase-4, using a covalent …
The SGLT2 Inhibitor Family
C-glucoside
SGLT2 inhibitors (gliflozins) block sodium-glucose cotransporter 2 in the renal proximal tubule using a C-glucoside pharmacophore that is metabolically stable …
The Opioid Family
Morphinan scaffold
Opioids exert analgesic activity through mu, kappa, and delta opioid receptors using a morphinan or piperidine pharmacophore anchored by a …
The Penicillin Family
6-APA (6-aminopenicillanic acid)
Penicillins are acylating agents that irreversibly inhibit bacterial transpeptidases through their strained beta-lactam ring, with the 6-acyl side chain governing …
The PPI Family
Benzimidazole
Proton pump inhibitors are prodrugs that accumulate selectively in the acidic canaliculi of gastric parietal cells, where they are activated …
The Cephalosporin Family
7-ACA core
Cephalosporins differ from penicillins in their six-membered dihydrothiazine ring and the presence of a C3' leaving group that can undergo …
The Statin Family
HMG-CoA analog
Statins competitively inhibit HMG-CoA reductase through a pharmacophoric dihydroxy acid that mimics the transition state of the natural substrate, with …
The DHP Calcium Blocker Family
1,4-Dihydropyridine
Dihydropyridine calcium blockers bind a unique receptor site on the L-type voltage-gated calcium channel alpha-1 subunit, with the C4 aryl …
The DOAC Family
Small molecule anticoagulants
Direct oral anticoagulants target either Factor Xa (rivaroxaban, apixaban, edoxaban, betrixaban) or thrombin (dabigatran) with high selectivity using optimized small-molecule …
The GLP-1 Agonist Family
Exendin/GLP-1 peptide
GLP-1 receptor agonists mimic or enhance native glucagon-like peptide-1 signaling at the GLP-1 receptor to stimulate glucose-dependent insulin secretion, suppress …
The Fluoroquinolone Family
Quinolone-carboxylic acid
Fluoroquinolones trap bacterial DNA gyrase and topoisomerase IV in cleavage complexes through intercalation of the quinolone C3-C4 keto-acid into the …
The Thiazolidinedione Family
TZD ring
Thiazolidinediones are full PPARγ agonists that improve insulin sensitivity in type 2 diabetes by modulating adipocyte gene expression, with the …
The SSRI Family
Aryloxy-propylamine
SSRIs block the serotonin transporter (SERT) through diverse scaffolds unified by a basic amine and aryl group, with selectivity over …
The Aminoglycoside Family
2-DOS ring
Aminoglycoside antibiotics are bactericidal agents that bind the 16S rRNA decoding site (A-site) of the 30S ribosomal subunit, inducing misreading …