09 HSP90*HSP90 virtual libraryHSP90 ligands6HSP90 ligands precalculatedSuggested ideas ^HSP90 Scoring Profile with Alignment SimilarityjHSP90 Scoring Profile with multi-Alignment Similarity Dash1*HSP90 virtual library3D*HSP90 virtual library0*HSP90 virtual libraryID_A"Td LP7EGkGaE-RSE"E@(y1DZE(FHiI[Ѵ2byLsaɐ5j̞O8KeUSE;|G1A#45"EX3FŅX^iuErSE̤jM:EvFN֐Et #@!@6d8Ey* L.t&[E~BJa(:jbEl,N@\{kEK'}dE^!I(*N{E`AH]e`FE KHHy:8sPzC38E@3S[|EݢuWoCB~O?hStructure+<Rule> <Rule> <Column></Column> <UserCreated>0</UserCreated> <RemoveSalts>1</RemoveSalts> <UseFileDiagramCoords>True</UseFileDiagramCoords> <CombineConformers>False</CombineConformers> </Rule> </Rule> KHHy:ID<Rule> <Rule> <Column></Column> <UserCreated>0</UserCreated> <ValueType>0</ValueType> <Value></Value> <IncrementStart>1</IncrementStart> <IncrementChange>1</IncrementChange> <Temporary>0</Temporary> </Rule> </Rule> Bt9HG|ݢuWoCB~O?h\CC(C)C1=CC(=C(O)C=C1O)C(=O)N(C)C[C@H]2CCN(C)C2.ro;pt$`5"7]+) "bJ ¶ ]l!ea~%.vx.' (ABɓ Щ$ÖKh!OSA$aed6845a-9dd8-446d-9656-75e9003be19f48 5.50641489 -2.945742130 4.8382616 -3.689765930 5.14852858 -4.640415190 3.85984182 -3.483139990 3.54818654 -2.532912020 2.57064486 -2.322021720 1.89793193 -3.068938730 0.920430899 -2.858008150 2.20276141 -4.02674580 3.18712926 -4.230056760 3.4988203 -5.180240150 2.26313853 -1.370475650 2.93344831 -0.6283943650 1.28532231 -1.161010860 0.615012527 -1.903092150 0.977816164 -0.2094647590000 -0.10531798 -0.9944385890 -1.001500494.48416642e-070 -1.30800009 0.9519005420 -0.500699878 1.542800070 -0.5022280812.5427990 0.311799973 0.9518999460 0.416864485 -3.413814540 4.23286676 -5.3341097800000000 0!0"0#0$0%0&0'0(0)0*0+0,0-0.0/049            !!""##$$%%&&''(())**++,,--..//001WwFj"H00000000-0000-0000-0000-000000000000 KHHy: Compound1p/ In/P޿LݢuWoCB~O?hTCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC3(CC2)COC3/S]T+td`AF57P]+" R[9· qوl!eha q~ٖA.vX:񐰕(ARɗ Шǔe!OSA$19030037-22c1-4401-bd11-2634e63ccfd845 -4.50249195 0.8546633120 -4.0062232 1.72283220 -4.50994492 2.586698060 -3.00623274 1.72713530 -2.5012424 0.8639742730 -1.5012114 0.863923550 -1.00109565 1.73588240-0.00109577179 1.73578370 -1.50101149 2.607891080 -2.50611734 2.599093680 -3.01113343 3.46220350 -0.999998927-0.001400604150 -1.49878526 -0.8681254390 000 0.505599916 -0.8659998180 1.51119983 -0.8659998180 2.011099821.07489399e-070 1.51119983 0.8716000320 0.505599976 0.8715999720 2.72229958 -0.7110001440 3.43319964-3.61929665e-070 2.72230005 0.7110998030 0.373968333 2.385265590 -3.7611208 3.45785213000000000 0!0"0#0$0%0&0'0(0)0*0+0,047            ! "!#"$#%$&%'&(')(*)+*,+-,.00WwFj"H00000000-0000-0000-0000-000000000000 KHHy: Compound2inIabq4ݢuWoCB~O?h\CO[C@@H]1CCCN(C1)C(=O)C2=C(O)C=C(O)C(=C2)C(C)C/R_t;td`AV_5?P]Jk2 [9·qو|!eha qٖE>vX:񐰕(ASɟ Ш$ǔu !yOSA$302de06b-d9dd-4b32-a4c1-2883a63bb71844 2.49452162 -0.09647059440 1.85247529 0.6701953410 0.867500007 0.4975000020 1.20770144 -0.4428526160000 -0.867500126 0.49750030 -0.867499888 1.5027003301.96501929e-07 2.010400060 0.867500126 1.502700090 3.74800919e-07 3.010400060 0.866025805 3.510400060 -0.866024911 3.51040030 -0.863059282 4.515596870 0.00371438265 5.014298440 -1.72908795 5.015653610 -2.59805179 4.520714760 -3.46186829 5.024520870 -2.60101724 3.51551890 -1.73501885 3.00526190 -3.46997786 3.020637750 -3.47587872 2.020655160 -4.33303785 3.525739190 0.00483826175 5.764297490 -4.11303139 4.65238285000000000 0!0"0#0$0%0&0'0(0)0*0+045           !!""##$$%%&&''(())**++,01WwFj"H00000000-0000-0000-0000-000000000000 KHHy: Compound3ikL.[ݢuWoCB~O?hRCC(C)C1=CC(=C(O)C=C1O)C(=O)N(C)CC2(C)COC2.RM+`d%@AF5!7И];) brJ)· Xl!ghfa !qnٖ*vXĪĐ(ABRɅ Ј$Ka!dOSA$8c52c3b3-d316-4d49-b63d-ef9bfdcc62b344 -1.75758183 -5.992404940 -2.62250614 -5.490502360 -3.48962855 -5.988597390 -2.62030792 -4.490504740 -1.75388205 -3.991136310 -1.74732995 -2.991126540 -2.61601925 -2.485352520 -2.60941935 -1.485374210 -3.49125981 -2.979588990 -3.48899674 -3.984730960 -4.35537148 -4.484125140 -0.878765523 -2.495550160 -0.0153015852 -2.99996090 -0.873664975 -1.495563150 -1.73712897 -0.9911525850-0.00510049937 -0.9999870060000 -0.999987006 0.005100543150 0.00510001089 0.99989998301.005 0.9947999720 0.999899983-0.005100011830 -3.25644922 -1.106095550 -4.355896 -5.234125140000000000 0!0"0#0$0%0&0'0(0)0*0+045            !!""##$$%%&&''(())**++,00WwFj"H00000000-0000-0000-0000-000000000000 KHHy: Compound4NwLk 3=ݢuWoCB~O?hZC[C@H](O)CN(CCO)C(=O)C1=C(O)C=C(O)C(=C1)C(C)C.RM4;xd$@A5!7]+ + 2rJ ·qX|!e(ƣa qn%E*vX*(ABə Јӂ$Kq !OSA$8b0fcfa8-de94-4dce-a8f5-7ea491432b6044 -3.608390094.4946270 -2.60839438 4.497577190 -1.60839868 4.500527380 -2.61134481 5.49757290 -2.60544395 3.497581480 -1.73794699 3.000138760 -0.87340045 3.502691750-0.00590360165 3.005249020 0.858642876 3.507802010 -1.7349968 2.000143050 -2.59954333 1.497590180 -0.867500067 1.502700090 -0.867500007 0.4975000020 -1.73279881-0.003756463530000 0.867500305 0.4975005390 1.73279953-0.003755033020 0.867499888 1.502700570-1.96808557e-07 2.01040030 1.73499668 2.000143290 1.73794711 3.000138760 2.59954309 1.49759030 -3.26196742 5.870655060 0.856429875 4.257798670 -1.73171031 -0.7537556890 2.38286185 0.3703024690000000 0!0"0#0$0%0&0'0(0)0*0+044            !!""##$$%%&&''(())**++01WwFj"H00000000-0000-0000-0000-000000000000 KHHy: Compound5I>UK+&t=gݢuWoCB~O?hNCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCS[C@H]2C.ROkb}#Da5#?]"9 cIbZˆFX%ioƻaXZ5vؔ"qϑY¯ƶ[`3OSA$f013cbb3-768c-49c7-957a-9b1877adcd7838 2.94581223 -4.150004860 1.95147061 -4.256235120 1.54629791 -5.170475480 1.36230183 -3.448225260 1.76616037 -2.533369540 1.18049669 -1.722776890 0.180830106 -1.828108790 -0.404776335 -1.017513280 -0.23317197 -2.744033340 0.362635702 -3.553557160 -0.0411663949 -4.468403340 1.58832121 -0.8097165820 2.5829668 -0.7063727380 1.0015000100000 -0.306499809 0.951900780 0.50080055 1.542800190 1.31330025 0.9518998860 1.81425953 1.817370650 2.2261343 0.5435694460 -1.15087605 -1.093902470 0.401617944 -5.0737481100000000000 0!0"0#0$0%039            !!""##$$%%&01 WwFj"H00000000-0000-0000-0000-000000000000 KHHy: Compound6bP)D׻U2ݢuWoCB~O?h\CC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC3=C(C2)C=CC=C3SR4kg~0G5eBw]f) +W R-x®XO=dw߇~ej*"NMxAF<كRЈ$KM`a{OSA$beeae088-abf8-4df2-b899-86e114b97eaf44 7.82148314 2.483315470 7.81905174 1.483318450 8.68385887 0.9812142850 6.95181322 0.9854255320 6.08625126 1.48629010 5.21682596 0.9921622870 5.21292305 -0.01303069670 4.34350109 -0.5071014170 6.07844543 -0.5240949390 6.94791031 -0.01976694730 7.81346893 -0.520574450 4.35347986 1.496774320 4.35881329 2.496760130 3.48479986 1.001400590 3.48049998-0.007299473510 2.60390019 -0.5052997470 1.737100018.07167453e-0801.7414 1.008900170 2.61249971 1.512500520 0.870699942 1.5184999700 1.008900050000 0.870700121 -0.4993002120 4.33837605 -1.257083890 8.4633379 -0.14618040600000000 0!0"0#0$0%0&0'0(0)0*0+046            ! "!#"$#%$&%'&(')(*)+*,+-00WwFj"H00000000-0000-0000-0000-000000000000 KHHy: Compound7:h8N ZI 1BݢuWoCB~O?hnCC(C)C1=CC(=C(O)C=C1O)C(=O)N2CCC3=N[C](=O)[NH]C(=C3C2)O;_ukupuL}mw]={ןӿ;y?ﻵWV~ܾۗn&2G}s|gΝßV~tOϥOSA$eafef222-a131-4b63-af04-e4c1b6940d1f44 1.72702181 4.006975650 0.861001194 4.506983760 0.861010671 5.506983760-0.00502890022 4.006991860-0.00648917817 3.006961580 -0.870361209 2.503188370 -1.74161434 3.004532810 -2.60543537 2.500733850 -1.74899447 4.009650230 -0.8762815 4.508336070 -0.874773324 5.508335110 -0.867468238 1.503192540 -1.7320435 1.000689270 0 1.005699990000 0.867899835 -0.4978002310 1.73709989-4.86199326e-070 2.60379982 -0.4989005030 3.47479987 0.002199356910 4.34076643 -0.4979023930 3.47350001 1.007899280 2.6012001 1.512399550 1.73580003 1.005699750 0.867900193 1.513499860 2.59852886 2.512395860 -3.25659537 2.872877360 -0.224689454 5.882355210 4.12291813 1.383074050 1.94801044 2.885659690000 0!0"0#0$0%0&0'0(0)0*0+046            ! "!#"$#%$&%'&(')(*)+*,+-00WwFj"H00000000-0000-0000-0000-000000000000 KHHy: Compound8Ѝ&IHM_b|ݢuWoCB~O?h`CC(C)c1cc(c(cc1O)O)C(=O)N2CC/C/3=C(\C2)/C(=O)NC3>{y|sÉu'?1]o/.Qr)ֶ;}neD~qo~%>v?ֳ';lMK͓YЭvKߦkH;OSA$47f3305d-ec70-45c6-8807-bc17492e597f43 -3.4764185 2.986542460 -2.61323977 3.491441010 -2.61890531 4.491425040 -1.74439538 2.996355770 -1.73727894 1.996349690 -0.870571315 1.49747050-0.00216795132 2.003735070 0.864488661 1.504829760-0.00047274321 3.008878230 -0.875992298 3.502619980 -0.883156776 4.502594470 -0.867808223 0.4974741640 -1.7324487-0.004916981330 -0.000404483697-0.0001310063090-7.66505254e-05 -1.005644080 0.866133034 -1.505275490 1.74144065 -1.004143120 1.737117410.0005481534170 0.865377545 0.5057498810 2.69123363 0.3151028450 3.28541565 -0.4951015410 2.69830847 -1.310482620 2.99608302 1.26750350 1.51353347 1.880650280 -1.53534603 4.8729314800000000 0!0"0#0$0%0&0'0(0)0* 4.03540897 -0.491829604045            !" #!$"%#&$'%(&)'*(+),*, cccccc CCCCCNCCCCN00UOSA$47f3305d-ec70-45c6-8807-bc17492e597f43 -3.4764185 2.98654246 -2.61323977 3.49144101 -2.61890531 4.49142504 -1.74439538 2.99635577 -1.73727894 1.99634969 -0.870571315 1.4974705-0.00216795132 2.00373507 0.864488661 1.50482976-0.00047274321 3.00887823 -0.875992298 3.50261998 -0.883156776 4.50259447 -0.867808223 0.497474164 -1.7324487-0.00491698133 -0.000404483697-0.000131006309-7.66505254e-05 -1.00564408 0.866133034 -1.50527549 1.74144065 -1.00414312 1.737117410.000548153417 0.865377545 0.505749881 2.69123363 0.315102845 3.28541565 -0.495101541 2.69830847 -1.31048262 2.99608302 1.2675035 1.51353347 1.88065028 -1.53534603 4.872931481.17549435e-381.17549435e-381.17549435e-381.17549435e-381.17549435e-381.17549435e-381.17549435e-381.17549435e-381.17549435e-381.17549435e-381.17549435e-381.17549435e-381.17549435e-381.17549435e-38 1.17549435e-381.17549435e-38!1.17549435e-381.17549435e-38"1.17549435e-381.17549435e-38#1.17549435e-381.17549435e-38$1.17549435e-381.17549435e-38%1.17549435e-381.17549435e-38&1.17549435e-381.17549435e-38'1.17549435e-381.17549435e-38(1.17549435e-381.17549435e-38)1.17549435e-381.17549435e-38* 4.03540897 -0.491829604WwFj"H00000000-0000-0000-0000-000000000000 KHHy: Compound9CardViewStates GGHSP90 Score@g @qp Page 1@f @1333333MS Shell Dlg 22@1333333@f @^9MS Shell Dlg 22Structure@a{M1@f @T/|c@^@SMS Shell Dlg 22NHyde pKi + Oral Non CNS Scoring Profile@k33334@f @1333333MS Shell Dlg 22"Hyde pKi estimate@m@V @1333333MS Shell Dlg 22hERG pIC50@V @m@V @1333333MS Shell Dlg 22logP@f @1333333MS Shell Dlg 22@1333333@f @]:*MS Shell Dlg 22@aj܃{@f @]3*F MS Shell Dlg 22@g @qp@e @1333333MS Shell Dlg 22n of N (--%)@1333333@e @^9MS Shell Dlg 22@aC33333@e @^9MS Shell Dlg 22"Hyde pKi estimateHSP90 Score| !ADH@@7nOh!Hcۛ@|@nar*Ng`U@j@:ivc"|D݅JYX{@|@n_' GiTE@@iv*LF?q@@7nܝDဉI@j@ntnORRq1@DP!WB>B쥦8@|DPBOCC%@|DP*b5K١-.[@ Y"(`IzInEP@j@,iv쪩N ;@@j@nGs"M#ýR@@kMo{nbCC?Q@|@kM/&wEՌtj@@ivMIen@|@kM|L>QS@j@7n+p<]Bf#7@@n>Н{\LP< {I@@@iv%Hژ|@j@3ivt={K S@j@iv"TI:XbEi@@OkM0.3ZK΃2 @|@)n[lA![X@@5V;GaXfَ@j Y"(OQ{M8~@DP(F9`H[)@|@nYJ3Y@@)nV \M[ŵ@jlY"(inIabq4@j@OkMm%KiO3@@iv.1^C# @|t)d*M`gIS Ôk@lY"(' D'")JWX@j@iv;=3AGˇ.F}@t)d _IX}쑳@|@?5WjKAk9щ@@iv˧dEɻ-qF@@n`~NVw6@@nؙE!HD;yg;@|@iv7K#Z,@lY"(wVTDr)!@@n˅=iBD$@j@?5ΨqmN뢩V~"pO@j@)nV_,CC;w@j@ivtGG@ǾD]9@@ngdFѷCp@@?5BQ+r(@@,iv)/9B\K|=s@t)dT±mBD=~@j@kMbP)D׻U2@@3ivit:BЈ M@|lY"(~fQ@HYC~@@nb[bxCz@@n6@Ы1>@@kMz(AOQ@ Y"(eŁL;N@|@uo֛w`*`ZAǠ@j@5]CҨ@^@@kM=1=pNƝlD8&@@nT D鿮@@|@3ivQUDG`G@@5<0D0A&5a7!@DPgQyKIɜ 8Y@@OkM g O FTBm@j@ndp68Oy1@@7n~;{JG-)6K$@@OkM!g6EQypU髎@@n0f_G,`WJ3w@|@5:h8N ZI 1B@|@,ivBb0pG@jt)dqȇB] m{@|@iv͢*Ax'Hg@| Y"(2,D…V߻+@@nRI֏:hiP@@:iv@$)PI@|@7n,||L63ۿ@j@kMp/ In/P޿L@DPٍ*yIj7@@nikL.[@@5Wd^D쁉Mp@@?5D=qM B&@@uo֛w`VsL񽤶 X@@3iv%BK@lY"(]4JC[5 &@@kM Aӓl6 n@@3iv~AEI@A'B@@ivŖɖ\FVbI@ Y"(lMŔYO+1i>%@@:iv5Ni K@@nxRM&Q#!!@j@n؁5)Oᒝ_\@|@ivEŭK?/?4@|@:ivmi$FӯzePg@@uo֛w`]R M~a@@kMqBղ4Y@DP};I.I@q@|@nNwLk 3=@@5I>UK+&t=g@@iv2!޹NJ|;9@@ivIZҔKsr*s@@,iv\R$Am0@DPBt9HG|@jDPp 9J+Y. Rk@jDPIB JS"*@@)n(Z@ @@ivXr1HN@t)d :G]X.@j@ivOF(@PE( I@|@OkMmY@_4),@@ivcNf@|@5= KN;_1@@uo֛w`}i'tMjwzj@j@uo֛w`gRWBQQd \@j@5PDzE @@iv˨oL8׏W@|@iv"Hyde pKi estimate!!ff@Last State?@jlY"(22 serialization::archive 11 0 1 1 18 CVGridLayoutEngine 1 0 0 0 0 3.60000000000000000e+001 2.88000000000000000e+002 1.35676828749846070e+003 -1.00000000000000000e+000 1.36911942098914350e+000 12DataSetMMPAnalysisResultsDV \M[ŵ%BK-"22 serialization::archive 11 1 1 3 0 0 59 61 0 1 2 1 8 1 0 2 0 0 0 0 6 1000 2 C1 0 14 4.268987 0.405 26 1 0 15.7926 -4.1916 8.5464 0 0 2 2 0 0 7 1000 2 N2 0 14 5.135012 0.905 26 1 0 15.9127 -4.1574 7.2043 0 1 2 3 0 0 6 1000 2 C3 0 15 4.268987 -0.595 26 1 0 14.6162 -3.5885 9.1961 0 2 2 4 0 0 8 1000 2 O4 0 14 3.402961 0.905 26 1 0 16.6529 -4.7247 9.2204 0 3 2 5 0 0 6 1000 2 C5 0 15 3.402961 -1.095 26 1 0 13.6984 -4.3843 9.8582 0 4 2 6 0 0 6 1000 2 C6 0 15 5.135012 -1.095 26 1 0 14.4239 -2.2062 9.1352 0 5 2 7 0 0 6 1000 2 C7 0 15 3.402961 -2.095 26 1 0 12.5916 -3.802 10.4754 0 6 2 8 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