| Index | Ligand Name | Structure | PDB code | Compound Potency nM |
| 1 | 9un | Structure of HSP90 with NMS-E973 inhibitor bound | 4b7p | 0.346 |
| 2 | wha | Hsp90 alpha N-terminal domain in complex with a tricyclic inhibitor | 3wha | 0.48 |
| 3 | vhe | Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor, CH5164840 | 3vhd | 0.52 |
| 4 | vhd | Structure of HSP90 with an inhibitor bound | 2xab | 0.54 |
| 5 | xjx | Structure of HSP90 with small molecule inhibitor bound | 2xjx | 0.71 |
| 6 | 1rc | HSP90 N-terminal domain in complex with (1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide | 3k98 | 1 |
| 7 | vhc | Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor | 3vhc | 1.3 |
| 8 | 94m | HSP90A N-terminal domain in complex with BIIB021 | 3qdd | 1.7 |
| 9 | 2lc | Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity | 4nh8 | 3 |
| 10 | e0g | Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity | 4nh7 | 4 |
| 11 | 2gg | Inhibition of the HSP90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole, isoxazole amide analogs | 2uwd | 4.5 |
| 12 | c0p | Structure of HSP90 with small molecule inhibitor bound | 2xhr | 4.8 |
| 13 | 2qa | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | 4o0b | 5 |
| 14 | haj | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 4cwr | 5 |
| 15 | bd0 | HSP90 N-terminal domain in complex with 1-{4-[(2R)-1-(5-chloro-2,4-dihydroxybenzoyl)pyrrolidin-2-yl]benzyl}-3,3-difluoropyrrolidinium | 3hek | 5.4 |
| 16 | fu3 | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | 3r4o | 7 |
| 17 | 4cd | HSP90 N-terminal domain in complex with 4-chloro-6-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol | 3k97 | 10 |
| 18 | fu7 | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | 3r4p | 11 |
| 19 | g3r | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 4cws | 12 |
| 20 | 990 | Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 | 4u93 | 13 |
| 21 | xjg | Structure of HSP90 with small molecule inhibitor bound | 2xjg | 15 |
| 22 | rdc | Human Hsp90-alpha ATPase domain bound to Radicicol | 4egk | 19 |
| 23 | bsm | Crystal Structure of HSP90 with VER-49009 | 3owb | 19 |
| 24 | 2r6 | Identification of novel HSP90 / isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington s disease | 4o09 | 20 |
| 25 | 2gj | 4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer | 2vci | 21 |
| 26 | 2eq | 4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer | 2vcj | 21 |
| 27 | fj6 | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ6 | 4lwi | 23 |
| 28 | 99b | Complex of HSP90 ATPase domain with tropane derived inhibitors | 4awo | 24 |
| 29 | fj5 | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ5 | 4lwh | 27 |
| 30 | cxz | Discovery of Benzisoxazoles as Potent Inhibitors of Chaperone Hsp90 | 3bmy | 30 |
| 31 | py9 | Dihydroxylphenyl amides as inhibitors of the Hsp90 molecular chaperone | 3ekr | 30 |
| 32 | moj | Structure of HSP90 bound with a noval fragment. | 3ft8 | 30 |
| 33 | 2q9 | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | 4o05 | 37 |
| 34 | vha | Hsp90 alpha N-terminal domain in complex with a macrocyclic inhibitor | 3vha | 40 |
| 35 | 819 | Human heat-shock protein 90 (HSP90) in complex with {4-[3-(2,4-dihydroxy-5-isopropyl-phenyl)-5-thioxo- 1,5-dihydro-[1,2,4]triazol-4-yl]-benzyl}-carbamic acid ethyl ester {ZK 2819} | 3hhu | 41 |
| 36 | fgh | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | 4o07 | 42 |
| 37 | h71 | Structure of human Hsp90-alpha bound to the potent water soluble inhibitor PU-H71 | 2fwz | 50 |
| 38 | 40z | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | 4xit | 54 |
| 39 | 2kl | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | 2wi7 | 58 |
| 40 | pft | HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol | 3k99 | 60 |
| 41 | fj2 | Crystal Structure of the human Hsp90-alpha N-domain bound to the hsp90 inhibitor FJ2 | 4lwe | 70 |
| 42 | 99a | Complex of HSP90 ATPase domain with tropane derived inhibitors | 4awp | 81 |
| 43 | 06t | Discovery of a stable macrocyclic o-aminobenzamide Hsp90 inhibitor capable of significantly decreasing tumor volume in a mouse xenograft model. | 3rkz | 83 |
| 44 | 40y | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | 4xiq | 86 |
| 45 | 06h | Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity. | 3r91 | 92 |
| 46 | 05s | Design and SAR of macrocyclic Hsp90 inhibitors with increased metabolic stability and potent cell-proliferation activity | 3qtf | 110 |
| 47 | 40x | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | 4xir | 115 |
| 48 | fu5 | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | 3r4n | 130 |
| 49 | tv2 | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 4cwp | 170 |
| 50 | ik9 | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 4cwt | 179 |
| 51 | h64 | Structure of human Hsp90-alpha bound to the potent water soluble inhibitor PU-H64 | 2fwy | 200 |
| 52 | zz6 | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | 2wi6 | 230 |
| 53 | 40w | Discovery of novel oxazepine and diazepine carboxamides as two new classes of heat shock protein 90 inhibitors | 4xip | 235 |
| 54 | t5m | Structure of HSP90 with small molecule inhibitor bound | 2xhx | 250 |
| 55 | efu | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid benzyl-methyl-amide | 4efu | 250 |
| 56 | 2d7 | 3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as Inhibitors of the Hsp90 Molecular Chaperone | 2byh | 258 |
| 57 | snx | Crystal Structure of Benzamide Tetrahydro-4H-carbazol-4-one bound to Hsp90 | 3d0b | 290 |
| 58 | 2dd | 3-(5-chloro-2,4-dihydroxyphenyl)-pyrazole-4-carboxamides as Inhibitors of the Hsp90 Molecular Chaperone | 2byi | 461 |
| 59 | 592 | Complex of HSP90 ATPase domain with tropane derived inhibitors | 4awq | 479 |
| 60 | 4bc | Crystal Structures of human HSP90alpha complexed with dihydroxyphenylpyrazoles | 1yc1 | 680 |
| 61 | 2q8 | Identification of novel HSP90/isoform selective inhibitors using structure-based drug design. Demonstration of potential utility in treating CNS disorders such as Huntington's disease | 4o04 | 690 |
| 62 | 2d9 | HUMAN HSP90 WITH 4-CHLORO-6-(4-(4-(4-METHANESULPHONYL-BENZYL)- PIERAZIN-1-YL)-1H-PYRAZOL-3-YL)-BENZENE-1,3-DIOL | 2ccu | 740 |
| 63 | zz5 | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | 2wi5 | 900 |
| 64 | 3jc | Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 | 4w7t | 900 |
| 65 | vj6 | Synthesis of Benzoquinone-Ansamycin-Inspired Macrocyclic Lactams from Shikimic Acid | 4jql | 1000 |
| 66 | c0y | Structure of HSP90 with small molecule inhibitor bound | 2xht | 1100 |
| 67 | ykb | Tricyclic series of Hsp90 inhibitors | 2ykb | 1100 |
| 68 | yke | Tricyclic series of Hsp90 inhibitors | 2yke | 1100 |
| 69 | gdm | GELDANAMYCIN BOUND TO THE HSP90 GELDANAMYCIN-BINDING DOMAIN | 1yet | 1200 |
| 70 | zz4 | Orally Active 2-Amino Thienopyrimidine Inhibitors of the Hsp90 Chaperone | 2wi4 | 1560 |
| 71 | a94 | HSP90 complexed with A943037 | 2qg0 | 1900 |
| 72 | 4bh | HUMAN HSP90 WITH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-3-YL)- BENZENE-1,2-DIOL | 2ccs | 2000 |
| 73 | 6lv | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 4cwn | 2600 |
| 74 | a91 | HSP90 complexed with A917985 | 2qg2 | 4000 |
| 75 | puz | Human Hsp90-alpha with 8-(2,5-dimethoxy-benzyl)-2-fluoro-9-pent-9H-purin-6-ylamine | 1uyi | 4100 |
| 76 | t62 | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 4cwo | 6100 |
| 77 | yjw | Tricyclic series of Hsp90 inhibitors | 2yjw | 7600 |
| 78 | 2e1 | HUMAN HSP90 WITH 5-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-4-PIPERAZIN-1-YL- 2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYLAMIDE | 2cct | 9500 |
| 79 | pu0 | Human Hsp90-alpha with 9-Butyl-8-(2,5-dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine | 1uyh | 1.43e+004 |
| 80 | pu6 | Human Hsp90-alpha with 8-Benzo[1,3]dioxol-,5-ylmethyl-9-butyl-9H-purin-6-ylamine | 1uy9 | 1.53e+004 |
| 81 | pux | Human Hsp90-alpha with 8-Benzo[1,3]dioxol-,5-ylmethyl-9-butyl-2-fluoro-9H-purin-6-ylamine | 1uyk | 1.71e+004 |
| 82 | pu1 | Human Hsp90-alpha with 8-(2-chloro-3,4,5-trimethoxy-benzyl)-2-fluoro-9-pent-4-ylnyl-9H-purin-6-ylamine | 1uyf | 3e+004 |
| 83 | h05 | Human HSP90 alpha N-terminal domain in complex with an Aminotriazoloquinazoline inhibitor | 4cwf | 3.24e+004 |
| 84 | pu7 | Human Hsp90-alpha with 9-Butyl-8-(2,5-dimethoxy-benzyl)-9H-purin-6-ylamine | 1uyc | 4.1e+004 |
| 85 | pu2 | Human Hsp90-alpha with 8-(2,5-dimethoxy-benzyl)-2-fluoro-9H-purin-6-ylamine | 1uyg | 5.35e+004 |
| 86 | pu5 | Human Hsp90-alpha with 9-Butyl-8-(3-trimethoxy-benzyl)-9H-purin-6ylamine | 1uy8 | 7.5e+004 |
| 87 | pu4 | Human Hsp90-alpha with 9-Butyl-8-(4-methoxy-benzyl)-9H-purin-6-ylamine | 1uy7 | 2e+005 |
| 88 | pu8 | Human Hsp90-alpha with 9-Butyl-8-(2-chloro-3,4,5-trimethoxy-benzyl)-9H-purin-6-ylamine | 1uyd | 2e+005 |
| 89 | pu9 | Human Hsp90-alpha with 8-(2-chloro-3,4,5-trimethoxy-benzyl)-9-pent-4-ylnyl-9H-purin-6-ylamine | 1uye | 2e+005 |
| 90 | pu3 | Human Hsp90-alpha with 9-Butyl-8-(3,4,5-trimethoxy-benzyl)-9H-purin-6-ylamine | 1uy6 | 2e+005 |
| 91 | tql | Dynamic Undocking and the Quasi-Bound State as tools for Drug Design | 5fnf | 7e+005 |
| 92 | 2dl | Structure of HSP90 with small molecule inhibitor bound | 2xdl | 7.9e+005 |