The Three-dimensional Drug Structure Databank consists of a collection of investigational and approved therapeutic agents whose structures have been experimentally determined or built using molecular modeling methods. All data is provided in SYBYL mol2 format, but may be converted to other formats using a utility such as Babel.

Please read the disclaimer for important information concerning this Databank.

4-guanidino-Neu5Ac2en

• Chemical name or description: 4-guanidino-Neu5Ac2en.
• Source of 3D Structure: Modeled.
• Mechanism of action against influenza virus: Inhibits the action of viral sialidase (in vitro and in vivo), preventing the release of virion progeny from infected cells.
• Reference: M. von Itzstein et al., Nature, 363, 418-423 (1993)

AZT

• Chemical name or description: 3'-azido-3'-deoxythymidine.
• Source of 3D Structure: Modeled.
• Mechanism of action against human immunodeficiency virus: Incorporation into the viral DNA (after metabolic conversion to 5'-triphosphate) by HIV DNA polymerase (reverse transcriptase) prevents further chain elongation.

Calanolide A

• Source of 3D Structure: Modeled.
• Mechanism of action against human immunodeficiency virus: Unknown (investigational drug).

Calanolide B

• Source of 3D Structure: Modeled.
• Mechanism of action against human immunodeficiency virus: Unknown (investigational drug).

Ciprofloxacin

• Chemical name or description: 1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid.
• Source of 3D Structure: Modeled.
• Mechanism of antibiotic action: Inhibits DNA gyrase.

Clofazimine

• Chemical name or description: 3-(p-chloroanilino)-10-(p-chlorophenyl)-2,10-dihydro-2-isopropyliminophenazine.
• Source of 3D Structure: Modeled.
• Mechanism of action against tuberculosis and leprosy: Unknown, but believed to involve binding to mycobacterial DNA.

Conocurvone

• Chemical name or description: trimeric naphthoquinone derivative.
• Source of 3D Structure: Modeled.
• Mechanism of action against human immunodeficiency virus: Unknown (investigational drug).

D-cycloserine

• Chemical name or description: 4(R)-amino-3-isooxazolidinone.
• Source of 3D Structure: Modeled.
• Mechanism of action against tuberculosis: Blocks the formation of D-alanyl-D-alanine through inhibition of A-alanylalanine synthetase, alanine racemase, and D-alanine permease (D-alanyl-D-alanine is required to synthesize the mycobacterial cell wall).

ddC

• Chemical name or description: dideoxycytidine.
• Source of 3D Structure: Modeled.
• Mechanism of action against human immunodeficiency virus: Blocks viral DNA synthesis by inhibiting reverse transcriptase (investigational).

Doxorubicin

• Chemical name or description: O7-linked naphthacenequinone-daunosamine.
• Source of 3D Structure: Modeled from crystal structure (Cirilli, M. et. al., Journal of Molecular Biology, 230, 878, 1993).
• Mechanism of action against cancer: DNA intercalation leading to blockade of DNA and RNA synthesis.

Ethionamide

• Chemical name or description: 2-ethyl isothionicotinamide.
• Source of 3D Structure: Modeled.
• Mechanism of action against tuberculosis: Inhibits synthesis of mycolic acids.

Isoniazid

• Chemical name or description: isonicotinic acid hydrazide.
• Source of 3D Structure: Modeled.
• Mechanism of action against tuberculosis: Believed to inhibit mycolic acid synthesis.

Michellamine B

• Chemical name or description: (1R,3R,5M,1'''R,3'''R,5'''P) naphthylisoquinoline alkaloid dimer. Note that other atropisomeric forms include michellamines A, B, and C.
• Source of 3D Structure: Modeled.
• Mechanism of action against human immunodeficiency virus: Unknown (investigational drug).

Prostratin

• Chemical name or description: 12-deoxyphorbol ester.
• Source of 3D Structure: Modeled.
• Mechanism of action against human immunodeficiency virus: Unknown, but found to activate protein kinase C in vitro (investigational drug).

Pyrazinamide

• Chemical name or description: pyrazinecarboxamide.
• Source of 3D Structure: Modeled.
• Mechanism of action against tuberculosis: Unknown.

• Chemical name or description: 3-(4-methyl-1-piperazinyl-iminomethyl)-rifamycin.
• Source of 3D Structure: Modeled from crystal structure.
• Mechanism of action against tuberculosis: Inhibition of DNA-dependent RNA polymerase.

• Chemical name or description: D-streptamine, O-2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl-(1->2)-O-5-deoxy-3-C-formyl-alpha-L-lyxofuranosyl-(1->4)-N,N'-bis(aminoiminomethyl)-, sulfate.
• Source of 3D Structure: Modeled from crystal structure (Neidle, S. et. al., Proceedings of the Royal Society of London, Series A, 359, 365, 1978).
• Mechanism of antibacterial action: Inhibits formation of the initiation complex in protein synthesis; induces misreading of the mRNA template; causes breakup of polysomes.

Tamoxifen

• Chemical name or description: (Z) 2-[4-(1,2-diphenyl-1-butenyl) phenoxy]-N, N-dimethylethanamine 2-hydroxy-1,2,3-propanetricarboxylate.
• Source of 3D Structure: Modeled.
• Mechanism of action against cancer: Anti-estrogen effects, presumably due to estrogen receptor antagonism.

Taxol

• Chemical name or description: 5-beta, 20-epoxy-1,2alpha,4,7beta, 10beta, 13alpha-hexahydroxytax-11-en-9-one 4,10-diacetate 2-benzoate 13-ester with (2R,3S)-N-benzoyl-3-phenylisoserine.
• Source of 3D Structure: Modeled from taxotere crystal structure.
• Mechanism of action against cancer: Binds to tubulin and inhibits depolymerization of microtubules (investigational drug).

Taxotere

• Chemical name or description: N-debenzoyl-N-tert-butoxycarbonyl-10-deacetyl taxol.
• Source of 3D Structure: Crystal (Gueritte-Vogelein, F., et. al., Acta Crystallographica, C46, 781-784, 1990).
• Mechanism of action against cancer: Binds to tubulin and inhibits depolymerization of microtubules (investigational drug).