Examples

Famous protein-ligand dockings — tap to start

ImatinibCancer
1IEP·BCR-ABL Kinase·CID 5291

Revolutionary cancer drug for chronic myeloid leukemia. First targeted tyrosine kinase inhibitor.

Imatinib
Nutlin-3aCancer
4HG7·MDM2·CID 11433190

Inhibits p53-MDM2 interaction, reactivating tumor suppressor p53 in cancer cells.

Nutlin-3a
AspirinPain & Inflammation
5IKR·COX-2·CID 2244

The world's most widely used drug. Inhibits cyclooxygenase to reduce pain and inflammation.

Aspirin
CaffeineNeuroscience
3RFM·Adenosine A2A Receptor·CID 2519

Blocks adenosine receptors in the brain, preventing drowsiness and promoting alertness.

Caffeine
SildenafilCardiovascular
1UDT·PDE5·CID 5212

Inhibits phosphodiesterase type 5. Originally developed for hypertension, famously repurposed.

Sildenafil
OseltamivirAntiviral
2HT8·Neuraminidase·CID 65028

Tamiflu — the frontline antiviral for influenza. Blocks viral release from host cells.

Oseltamivir
RemdesivirAntiviral
7BV2·RNA-dependent RNA Polymerase·CID 121304016

Developed for COVID-19. Mimics adenosine and terminates viral RNA replication.

Remdesivir
LopinavirAntiviral
1MUI·HIV-1 Protease·CID 92727

HIV protease inhibitor used in combination antiretroviral therapy for AIDS treatment.

Lopinavir
PaclitaxelCancer
1JFF·Tubulin·CID 36314

Taxol — derived from Pacific yew tree bark. Stabilizes microtubules to halt cancer cell division.

Paclitaxel
MetforminMetabolic
4CFF·AMPK·CID 4091

The most prescribed diabetes drug globally. Activates AMP-activated protein kinase.

Metformin
TamoxifenCancer
3ERT·Estrogen Receptor α·CID 2733526

Selective estrogen receptor modulator for breast cancer. Blocks estrogen-driven tumor growth.

Tamoxifen
DonepezilNeuroscience
2RG6·Acetylcholinesterase·CID 3152

Aricept — first-line treatment for Alzheimer's disease. Inhibits acetylcholine breakdown.

Donepezil
ErlotinibCancer
3NYA·EGFR Kinase·CID 176870

Targets epidermal growth factor receptor in non-small cell lung cancer.

Erlotinib
AtorvastatinCardiovascular
3OGP·HMG-CoA Reductase·CID 60823

Lipitor — the best-selling drug in history. Lowers cholesterol by inhibiting its synthesis.

Atorvastatin
MethotrexateCancer
2ITO·Dihydrofolate Reductase·CID 126941

Antimetabolite chemotherapy drug. Blocks folate metabolism essential for DNA synthesis.

Methotrexate
Penicillin GAntibiotic
1PWC·Penicillin-Binding Protein·CID 5904

The drug that started the antibiotic revolution. Disrupts bacterial cell wall synthesis.

Penicillin G

16 curated examples · Tap to skip straight to docking