seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
AMITGGELVVRTLIKAGVEHLFGLHGSHIDTIFQACLDHDVPIIDTRHEAAAGHAAEGYARAGAKLGVALVTAGGGFTNAVTPIANAWLDRTPVLFLTGSGALRDDETNTLQAGIDQVAMAAPITKWAHRVMATEHIPRLVMQAIRAALSAPRGPVLLDLPWDILMNQIDEDSVIIPDLVLSAHGARPDPADLDQALALLRKAERPVIVLGSEASRTARKTALSAFVAATGVPVFADYEGLSMLSGLPDAMRGGLVQNLYSFAKADAAPDLVLMLGARFGLNTGHGSGQLIPHSAQVIQVDPDACELGRLQGIALGIVADVGGTIEALAQATAQDAAWPDRGDWCAKVTDLAQERYASIAAKSSSEHALHPFHASQVIAKHVDAGVTVVADGALTYLWLSEVMSRVKPGGFLCHGYLGSMGVGFGTALGAQVADLEAGRRTILVTGDGSVGYSIGEFDTLVRKQLPLIVIIMNNQSWGATLHFQQLAVGPNRVTGTRLENGSYHGVAAAFGADGYHVDSVESFSAALAQALAHNRPACINVAVALDPIPPEELI
|
Cc1ncc(c(n1)N)CN1CSC(=C1C)CCO[P@](=O)(OP(=O)(O)O)O
| 1,200 | 2.920819 |
CC1=C(CCO[P@@](=O)(O)OP(=O)(O)O)SCN1Cc1cnc(C)nc1N
| -2.298413 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEELNLPGCWKPKLIGGIGGFIKVRQYDQIPVEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNFCGGGGPQITLWKRPLVTIRIGGQLKEALLDTGADDTVIEELNLPGCWKPKLIGGIAGFIKVRQYDQIPVEIAGHKAIGTVLVGPTPVNIIGRNLLTQIGATLNF
|
CCCC[C@@H]([C@@H](N[C@H](C(=O)N[C@H](C(=O)N)CCCN=C(N)N)CCC(=O)N)O)NC[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)C)CCCC
| 1.57 | 5.804101 |
CCCC[C@@H](CN[C@@H](CCCC)[C@H](O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)CC
| -0.450002 |
YTRVVWCAVGPEEQKKCQQWSQQSGQNVTCATASTTDDCIVLVLKGEADALNLDGGYIYTAGKCGLVPVLAENRKSSKHSSLDCVLRPTEGYLAVAVVKKANEGLTWNSLKDKKSCHTAVDRTAGWNIPMGLIVNQTGSCAFDEFFSQSCAPGADPKSRLCALCAGDDQGLDKCVPNSKEKYYGYTGAFRCLAEDVGDVAFVKNDTVWENTNGESTADWAKNLKREDFRLLCLDGTRKPVTEAQSCHLAVAPNHAVVSRSDRAAHVEQVLLHQQALFGKNGKNCPDKFCLFKSETKNLLFNDNTECLAKLGGRPTYEEYLGTEYVTAIANLKKCSLEACAF
|
COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C
| 260 | 3.585027 |
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
| -1.872603 |
YTRVVWCAVGPEEQKKCQQWSQQSGQNVTCATASTTDDCIVLVLKGEADALNLDGGYIYTAGKCGLVPVLAENRKSSKHSSLDCVLRPTEGYLAVAVVKKANEGLTWNSLKDKKSCHTAVDRTAGWNIPMGLIVNQTGSCAFDEFFSQSCAPGADPKSRLCALCAGDDQGLDKCVPNSKEKYYGYTGAFRCLAEDVGDVAFVKNDTVWENTNGESTADWAKNLKREDFRLLCLDGTRKPVTEAQSCHLAVAPNHAVVSRSDRAAHVEQVLLHQQALFGKNGKNCPDKFCLFKSETKNLLFNDNTECLAKLGGRPTYEEYLGTEYVTAIANLKKCSLEACAF
|
CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C
| 480 | 3.318759 |
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
| -2.043302 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF
|
CCCCCCCCOS(O)(O)N
| 0.0026 | 8.585027 |
CCCCCCCCOS(N)(O)O
| 1.332791 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
NS(OCCCCCCCCOS(O)(O)N)(O)O
| 0.0146 | 7.835647 |
NS(O)(O)OCCCCCCCCOS(N)(O)O
| 0.85238 |
DWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATGSILWMAPEVIRMQNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARS
|
Clc1ccc(cc1)Nc1nccc2c1ccc(c2NC1=NC=CC/C/1=c\1/ncnc2c1=NC=N2)C
| 0.0017 | 8.769551 |
Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1NC1=NC=CC/C1=c1/ncnc2c1=NC=N2
| 1.451086 |
AALPDSVDWREKGCVTEVKYQGSCGASWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEILQ
|
OCC(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)c1ccc(c(c1)C#Cc1ccc(cc1)Cl)Cl
| 0.22 | 6.657578 |
O=C(CO)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CCCN2CCOCC2)C1
| 0.097144 |
DAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRL
|
O[C@@H]1[C@@H](CO[P@](=O)(OC(=O)c2cccc(c2)c2noc(n2)c2ccccc2F)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 0.01006 | 7.997402 |
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)c2cccc(-c3noc(-c4ccccc4F)n3)c2)[C@@H](O)[C@H]1O
| 0.956077 |
IQLTQTPLSLPVSLGDQASISCRSSQSLVHSNGNTYLHWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISSVEAEDLGVYFCSQSTHVPTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRE
|
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C=O)CCC(=O)O)CCC(=O)O)CC(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)CN
| 0.14 | 6.853872 |
CC(C)C[C@@H](C=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O
| 0.222984 |
DIQLTQTPLSLPVSLGDQASISCRSSQSLVHSNGNTYLHWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISSVEAEDLGVYFCSQSTHVPTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNREC
|
NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C=O)NC(=O)[C@H]([C@H](O)C)NC(=O)CN
| 0.14 | 6.853872 |
CC(C)C[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O
| 0.222984 |
QLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMT
|
CCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)N)O
| 0.061 | 7.21467 |
CCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
| 0.454284 |
QLTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMT
|
CCCCCCC
| 0.061 | 7.21467 |
CCCCCCC
| 0.454284 |
DVLMTQTPLSLPVSLGDQASISCRSSQSIVHSNGNTYLEWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGIYYCFQSSHVPLTFGAGTKLELKGADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNE
|
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1[nH]cnc1)CCCN=C(N)N)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)C
| 0.0084 | 8.075721 |
C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
| 1.006286 |
SPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAISQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLSKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSA
|
CC(c1ccc(c(=O)c(c1)O)O)C
| 0.73 | 6.136677 |
CC(C)c1ccc(O)c(=O)c(O)c1
| -0.236794 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
COc1ccc(cc1)CC(=O)NC1=NC[N@](C1)[C@@H]1C[C@@H](C1)NC(=O)C
| 0.036 | 7.443697 |
COc1ccc(CC(=O)NC2=NCN([C@H]3C[C@@H](NC(C)=O)C3)C2)cc1
| 0.601109 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLEDCGYN
|
NC1=NC(C2=NCCCN12)(c1ccccc1)c1ccccc1
| 30.666666 | 4.513333 |
NC1=NC(c2ccccc2)(c2ccccc2)C2=NCCCN12
| -1.277485 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
COc1ccc(cc1)CC(=O)NC1=NC[N@@](C1)[C@@H]1C[C@@H](C1)O
| 0.08075 | 7.092857 |
COc1ccc(CC(=O)NC2=NCN([C@H]3C[C@@H](O)C3)C2)cc1
| 0.376193 |
MSSGYPGVSWNKRMCAWLAFFYDGASRRSRTFHPKHFNMDKEKARLAAVEFMKTVENNGRKK
|
OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N)O)n1ccc(nc1=O)N)O)n1cnc2c1[nH]c(N)nc2=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cnc2c1ncnc2N)O)n1ccc(nc1=O)N)O)n1cnc2c1[nH]c(N)nc2=O)O)n1cc(C)c(=O)[nH]c1=O
| 0.5 | 6.30103 |
Cc1cn([C@H]2C[C@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO[P@](=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)(O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3CO[P@@](=O)(O)O[C@H]3C[C@H](n4cnc5c(=O)nc(N)[nH]c54)O[C@@H]3CO[P@@](=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O
| -0.131431 |
MSSGYPGVSWNKRMCAWLAFFYDGASRRSRTFHPKHFNMDKEKARLAAVEFMKTVENNGRKK
|
OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N)O)n1ccc(nc1=O)N)O)n1cnc2c1[nH]c(N)nc2=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cnc2c1ncnc2N)O)n1ccc(nc1=O)N)O)n1cnc2c1[nH]c(N)nc2=O)O)n1cc(C)c(=O)[nH]c1=O
| 0.5 | 6.30103 |
Cc1cn([C@H]2C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
| -0.131431 |
MSSGYPGVSWNKRMCAWLAFFYDGASRRSRTFHPKHFNMDKEKARLAAVEFMKTVE
|
OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N)O)n1ccc(nc1=O)N)O)n1cnc2c1[nH]c(N)nc2=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cnc2c1ncnc2N)O)n1ccc(nc1=O)N)O)n1cnc2c1[nH]c(N)nc2=O)O)n1cc(C)c(=O)[nH]c1=O
| 0.5 | 6.30103 |
Cc1cn([C@H]2C[C@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
| -0.131431 |
MSSGYPGVSWNKRMCAWLAFFYDGASRRSRTFHPKHFNMDKEKARLAAVEFMKTVE
|
OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O[P@](=O)(OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(nc1=O)N)O)n1cnc2c1[nH]c(N)nc2=O)O)n1cc(C)c(=O)[nH]c1=O)O)n1cnc2c1ncnc2N)O)n1ccc(nc1=O)N)O)n1cnc2c1[nH]c(N)nc2=O)O)n1cc(C)c(=O)[nH]c1=O
| 0.5 | 6.30103 |
Cc1cn([C@H]2C[C@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3O[P@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)nc(N)[nH]c54)C[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
| -0.131431 |
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGYSGGDIYH
|
CC[C@H]1CC(=C(C(=O)N1Cc1ccc(cc1)F)C1=Nc2ccc(cc2S(=O)(=O)N1)NS(=O)(=O)C)O
| 0.025 | 7.60206 |
CC[C@H]1CC(O)=C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C(=O)N1Cc1ccc(F)cc1
| 0.702632 |
THYDVVVLGAGPGGYVAAIRAAQLGLSTAIVEPKYWGGVCLNVGCIPSKALLRNAELVHIFTKDAKAFGISGEVTFDYGIAYDRSRKVAEGRVAGVHFLMKKNKITEIHGYGTFADANTLLVDLNDGGTESVTFDNAIIATGSSTRLVPGTSLSANVVTYEEQILSRELPKSIIIAGAGAIGMEFGYVLKNYGVDVTIVEFLPRALPNEDADVSKEIEKQFKKLGVTILTATKVESIADGGSQVTVTVTKDGVAQELKAEKVLQAIGFAPNVEGYGLDKAGVALTDRKAIGVDDYMRTNVGHIYAIGDVNGLLQLAHVAEAQGVVAAETIAGAETLTLGDHRMLPRATFCQPNVASFGLTEQQARNEGYDVVVAKFPFTANAKAHGVGDPSGFVKLVADAKHGELLGGHLVGHDVAELLPELTLAQRWDLTASELARNVHTHPTMSEALQECFHGLVGHMINF
|
COc1cc(OC)ccc1C(=O)N1CCC2(CC1)N(CN(C2=O)CC(=O)NCCc1ccc(cc1Cl)Cl)c1ccccc1
| 0.865 | 6.062984 |
COc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)NCCc2ccc(Cl)cc2Cl)CN3c2ccccc2)c(OC)c1
| -0.284037 |
DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTKPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVQLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARS
|
CN(Cc1ccc(cc1)c1cnn2c1nccc2c1cccc(c1)NC(=O)c1cccc(c1)C(F)(F)F)C
| 0.024 | 7.619789 |
CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
| 0.713997 |
FIYEPFQIPSGSMMPTLLIGDFILVEKFHPKRGDIVVFKYPEDPKLDYIKRAVGLPGDKVTYDPVSKELTIQPGCSACENALPVTYSNVEPSDFVQTFSSGFFEVPKNETKENGIRLSERKETLGDVTHRILTVPIAQDQVGMYYQQPGQQLATWIVPPGQYFMMGDNRDNSADSRYWGFVPEANLVGRATAIWMSFDKQEGEWPTGLRLSRIGGIH
|
O=C(N1CCS1(=O)=O)N1CCOCC1
| 610 | 3.21467 |
O=C(N1CCOCC1)N1CCS1(=O)=O
| -2.110031 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA
|
C[C@H](C(=O)c1c(nn2c1cccc2)C(C)C)N
| 54 | 4.267606 |
CC(C)c1nn2ccccc2c1C(=O)[C@@H](C)N
| -1.435016 |
MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKA
|
CC(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)c(C)ccc2
| 6 | 5.221849 |
CC(=O)c1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1
| -0.823271 |
GSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELGKR
|
CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)NC(=O)c1ccc(c(c1)C#Cc1cnc2n1nccc2)C
| 0.002 | 8.69897 |
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
| 1.405838 |
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHEEDMDDVVDADEYLIPQ
|
CCC(=O)Nc1cccc(c1)Oc1nc(ncc1Cl)Nc1ccc(cc1OC)N1CCN(CC1)C
| 0.014 | 7.853872 |
CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
| 0.864063 |
EVMLVESGGGLVQPGNSLRLSCATSGFTFTDYYMSWVRQPPGKALEWLGFIRNKAKGYTTEYSASVKGRFTISRDNSQSILYLQMNTLRAEDSATYYCARDISPSYGVYYEGFAYWGQGTLVTVSAATTTAPSVYPLVPGGSSVTLGCLVKGYFPEPVTVKWNYGALSSGVRTVSSVLQSGFYSLSSLVTVPSSTWPSQTVICNVAHPASKTELIKRIEPR
|
C/C=C\O[C@@]1(C[C@@H](O)[C@H]([C@H](O1)[C@H](OC)CO)O)C(=O)O
| 0.035 | 7.455932 |
C/C=C\O[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)OC)O1
| 0.608952 |
EVMLVESGGGLVQPGNSLRLSCATSGFTFTDYYMSWVRQPPGKALEWLGFIRNKAKGYTTEYSASVKGRFTISRDNSQSILYLQMNTLRAEDSATYYCARDISPSYGVYYEGFAYWGQGTLVTVSAATTTAPSVYPLVPGGSSVTLGCLVKGYFPEPVTVKWNYGALSSGVRTVSSVLQSGFYSLSSLVTVPSSTWPSQTVICNVAHPASKTELIKRIEPR
|
C/C=C/O[C@@]1(C[C@@H](O)[C@H]([C@H](O1)[C@H](OC)CO)O)C(=O)O
| 0.035 | 7.455932 |
C/C=C/O[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)OC)O1
| 0.608952 |
EPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
O=C(c1cc2c(s1)cccc2)N[C@H](Cc1ccccc1)COP(=O)(O)O
| 0.179 | 6.747147 |
O=C(N[C@@H](COP(=O)(O)O)Cc1ccccc1)c1cc2ccccc2s1
| 0.154565 |
EPARVRCSHLLVKHSQSRRPSSWRQEQITRTQEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
|
Cc1cccc(c1)C[C@@H](NC(=O)c1cc2c(s1)cccc2)COP(=O)(O)O
| 0.057 | 7.244125 |
Cc1cccc(C[C@H](COP(=O)(O)O)NC(=O)c2cc3ccccc3s2)c1
| 0.473167 |
PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTF
|
COC1=CC=C2C(=CC=N2)C1
| 1,100 | 2.958607 |
COC1=CC=C2N=CC=C2C1
| -2.274188 |
AIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIG
|
COC1=C[C@@H]2C(=NC=C2)C=C1
| 1,100 | 2.958607 |
COC1=C[C@H]2C=CN=C2C=C1
| -2.274188 |
MEELQKSIGHKPEPTDEEWELIKTVTEAHVATNAQGSHWKQKRKFLPEDIGQKVDLEAFSHFTKIITPAITRVVDFAKKLPMFCELPCEDQIILLKGCCMEIMSLRAAVRYDPESETLTLNGEMAVTRGQLKNGGLGVVSDAIFDLGMSLSSFNLDDTEVALLQAVLLMSSDRPGLACVERIEKYQDSFLLAFEHYINYRKHHVTHFWPKLLMKVTDLRMIGACHASRFLHMKVECPTELFPPLFLEVFED
|
OC(=O)COc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O
| 0.00032 | 9.49485 |
Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
| 1.91606 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDCGY
|
NC1=N[C@](C(=O)N1C)(c1ccncc1)c1cccc(c1)c1cccnc1
| 0.06 | 7.221849 |
CN1C(=O)[C@@](c2ccncc2)(c2cccc(-c3cccnc3)c2)N=C1N
| 0.458886 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDCGY
|
CCc1nc(CC)cc(c1)[C@@]1(N=C(N(C1=O)C)N)c1cccc(c1)c1cncnc1
| 0.033333 | 7.477121 |
CCc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(CC)n1
| 0.622536 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDCGYNI
|
CN1C(=N[C@](C1=O)(c1ccccc1)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)N
| 1.53 | 5.815309 |
CN1C(=O)[C@@](c2ccccc2)([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)N=C1N
| -0.442817 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACDEFRTAAVEGPFVTEDCGYNI
|
COc1ccc(cc1C)[C@@]1(N=C(N(C1=O)C)N)c1cccc(c1)c1cccnc1
| 0.04 | 7.39794 |
COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
| 0.571775 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDCGYNI
|
NC1=N[C@](C(=O)N1C)(c1ccc(cc1)OC(F)(F)F)c1ccc(c(c1)c1cncnc1)F
| 0.02 | 7.69897 |
CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
| 0.764759 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
|
O=C(N1CCCCC1)CO/N=C\1/C=C/CC/C=C/CCOC(=O)c2c(C1)c(Cl)c(O)cc2O
| 0.039 | 7.408936 |
O=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2c(Cl)c(O)cc(O)c21
| 0.578824 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
|
Oc1cc2C/C(=N\OCC(=O)N3CCCCC3)/C=C/CCCCCCOC(=O)c2c(c1)O
| 0.022 | 7.657578 |
O=C1OCCCCCC/C=C/C(=N/OCC(=O)N2CCCCC2)Cc2cc(O)cc(O)c21
| 0.738223 |
ENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYSEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS
|
NC1=NC(=O)[C@H]2C(=NC=C2)N1
| 217 | 3.66354 |
NC1=NC(=O)[C@@H]2C=CN=C2N1
| -1.82227 |
AGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGGCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS
|
SCc1ccccc1P(=O)(OC(C)C)OC(C)C
| 4.666667 | 5.330993 |
CC(C)OP(=O)(OC(C)C)c1ccccc1CS
| -0.753301 |
SLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPGFYGSSREAFTYERRPQSQAYIPKDEGDFYYGGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPK
|
OC[C@H]1O[C@H](O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cc(c3ccc(s3)CO)c(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@H]1O)O)O
| 0.53 | 6.275724 |
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)cc1-c1ccc(CO)s1
| -0.147654 |
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM
|
Fc1ccc(cc1)[C@@H](Nc1ncnc(c1)c1c(N)nn2c1nccc2)C
| 0.0056 | 8.251812 |
C[C@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
| 1.119174 |
RKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKLT
|
COc1cc2c(cc1OC)ncc1c2cc(nc1N)c1cncc(c1)OC[C@H](Cc1ccccc1)N
| 0.008 | 8.09691 |
COc1cc2ncc3c(N)nc(-c4cncc(OC[C@@H](N)Cc5ccccc5)c4)cc3c2cc1OC
| 1.01987 |
MDVVIAVGAPLTGPNAAFGAQIQKGAEQAAKDINAAGGINGEQIKIVLGDDVSDPKQGISVANKFVADGVKFVVGHFNSGVSIPASEVYAENGILEITPAATNPVFTERGLWNTFRTCGRDDQQGGIAGKYLADHFKDAKVAIIHDKTPYGQGLADETKKAANAAGVTEVMYEGVNVGDKDFSALISKMKEAGVSIIYWGGLHTEAGLIIRQAADQGLKAKLVSGDGIVSNELASIAGDAVEGTLNTFGPDPTLRPENKELVEKFKAAGFNPEAYTLYSYAAMQAIAGAAKAAGSVEPEKVAEALKKGSFPTALGEISFDEKGDPKLPGYVMYEWKKGPDGKFTYIQQ
|
OC(=O)[C@@H]1CCCN1
| 0.125125 | 6.902656 |
O=C(O)[C@@H]1CCCN1
| 0.254259 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
|
Clc1cc(cc(c1OCCCCCC/C=C/CCCOc1c(Cl)cc(cc1Cl)Nc1ccccc1C(=O)O)Cl)Nc1ccccc1C(=O)O
| 0.2 | 6.69897 |
O=C(O)c1ccccc1Nc1cc(Cl)c(OCCC/C=C/CCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1
| 0.12368 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
|
Clc1cc(cc(c1OCCCCCCCCC/C=C/Oc1c(Cl)cc(cc1Cl)Nc1ccccc1C(=O)O)Cl)Nc1ccccc1C(=O)O
| 0.2 | 6.69897 |
O=C(O)c1ccccc1Nc1cc(Cl)c(O/C=C/CCCCCCCCCOc2c(Cl)cc(Nc3ccccc3C(=O)O)cc2Cl)c(Cl)c1
| 0.12368 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
O=C(c1ccc(nc1)c1cc(ccc1C)C(=O)NC1CC1)NCC1CC1
| 0.0251 | 7.600326 |
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC2CC2)cn1
| 0.70152 |
QLSPEQLGMIEKLVAAQQTPWPEARQQRFAHFTELAIVSVQEIVDFAKQLPGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESITFLKDFSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSADRPNVQDQLQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV
|
OC(=O)Cc1cccc(c1)OCCCN(CC(c1ccccc1)c1ccccc1)Cc1cccc(c1Cl)C(F)(F)F
| 0.027 | 7.568636 |
O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1
| 0.681205 |
RIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL
|
O=C(n1cccc1)CN1CCN(CC1)c1ncnc(c1)c1cc2c(s1)cccc2
| 0.51 | 6.29243 |
O=C(CN1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)n1cccc1
| -0.136944 |
RIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL
|
O=C(N1CCCC1)CN1CCN(CC1)c1ncnc(c1)c1cc2c(s1)cccc2
| 0.51 | 6.29243 |
O=C(CN1CCN(c2cc(-c3cc4ccccc4s3)ncn2)CC1)N1CCCC1
| -0.136944 |
AIYADNSYSIGNTPLVRLKHFGHNGNVVVKIEGRNPSYSVKCRIGANMVWQAEKDGTLTKGKEIVDATSGNTGIALAYVAAARGYKITLTMPETMSLERKRLLCGLGVNLVLTEGAKGMKGAIAKAEEIVASDPSRYVMLKQFENPANPQIHRETTGPEIWKDTDGKVDVVVAGVGTGGSITGISRAIKLDFGKQITSVAVEPVESPVISQTLAGEEVKPGPHKIQGIGAGFIPKNLDLSIIDRVETVDSDTALATARRLMAEEGILAGISSGAAVAAADRLAKLPEFADKLIVVILPSASERYLSTALF
|
CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@H]1C=CC=C2)NC(=O)[C@H](CC(=O)N)N)CC(=O)N)C
| 24.9 | 4.603801 |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
| -1.219489 |
AIYADNSYSIGNTPLVRLKHFGHNGNVVVKIEGRNPSYSVKCRIGANMVWQAEKDGTLTKGKEIVDATSGNTGIALAYVAAARGYKITLTMPETMSLERKRLLCGLGVNLVLTEGAKGMKGAIAKAEEIVASDPSRYVMLKQFENPANPQIHRETTGPEIWKDTDGKVDVVVAGVGTGGSITGISRAIKLDFGKQITSVAVEPVESPVISQTLAGEEVKPGPHKIQGIGAGFIPKNLDLSIIDRVETVDSDTALATARRLMAEEGILAGISSGAAVAAADRLAKLPEFADKLIVVILPSASERYLSTALF
|
CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CC(=O)O)C
| 25.799999 | 4.58838 |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
| -1.229375 |
AIYADNSYSIGNTPLVRLKHFGHNGNVVVKIEGRNPSYSVKCRIGANMVWQAEKDGTLTKGKEIVDATSGNTGIALAYVAAARGYKITLTMPETMSLERKRLLCGLGVNLVLTEGAKGMKGAIAKAEEIVASDPSRYVMLKQFENPANPQIHRETTGPEIWKDTDGKVDVVVAGVGTGGSITGISRAIKLDFGKQITSVAVEPVESPVISQTLAGEEVKPGPHKIQGIGAGFIPKNLDLSIIDRVETVDSDTALATARRLMAEEGILAGISSGAAVAAADRLAKLPEFADKLIVVILPSASERYLSTALF
|
CC[C@@H]([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N)N)CCC(=O)O)CC(=O)N)C
| 38.700001 | 4.412289 |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(=O)O
| -1.342263 |
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
|
OC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)N)C)CO)COP(=O)(O)O)CC(=O)N
| 7.5 | 5.124939 |
C[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](COP(=O)(O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CO)CC(N)=O)[C@@H](C)O)[C@@H](C)O
| -0.885398 |
MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFF
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C=O)C)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)N)CCCCN)CC(=O)O)CC(=O)N
| 2.9 | 5.537602 |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](C)C=O
| -0.620849 |
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)COP(=O)(O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)N)/C=C/CN=C(N)N
| 17 | 4.769551 |
C[C@@H](O)[C@H](NC(=O)[C@H](COP(=O)(O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](/C=C/CN=C(N)N)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)O
| -1.11323 |
GAMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNEEGSEEKGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT
|
COC[C@H]1CC[C@@H]2C1=C[C@@]1(C)[C@@H](O)CC(=C1[C@H]([C@@H]([C@@H]2C)O)O[C@H]1O[C@H](COC(C=C)(C)C)[C@H]([C@@H]([C@H]1O)O)O)[C@@H](CO)C
| 6.6 | 5.180456 |
C=CC(C)(C)OC[C@H]1O[C@H](O[C@@H]2C3=C([C@H](C)CO)C[C@H](O)[C@]3(C)C=C3[C@@H](COC)CC[C@H]3[C@@H](C)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
| -0.849807 |
IPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGT
|
COC1=CCC2=NC(=CC2=C1)C(=O)NS(=O)(=O)C
| 210 | 3.677781 |
COC1=CCC2=NC(C(=O)NS(C)(=O)=O)=CC2=C1
| -1.813141 |
MDKFRVQGPTKLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDVDTSMKLLSQLGAKVERDGSVHIDARDVNVFCAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGCTIGARPVDLHISGLEQLGATIKLEEGYVKASVDGRLKGAHIVMDKVSVGATVTIMCAATLAEGTTIIENAAREPEIVDTANFLITLGAKISGQGTDRIVIEGVERLGGGVYRVLPDRIETGTFLVAAAISRGKIICRNAQPDTLDAVLAKLRDAGADIEVGEDWISLDMHGKRPKAVNVRTAPHPAFPTDMQAQFTLLNLVAEGTGFITETVFENRFMHVPELSRMGAHAEIESNTVICHGVEKLSGAQVMATDLRASASLVLAGCIAEGTTVVDRIYHIDRGYERIEDKLRALGANIERVKG
|
OC[C@H]1O[C@H](O[P@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)O)C)NC(=O)C
| 0.9 | 6.045757 |
CC(=O)N[C@H]1[C@@H](O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O
| -0.295081 |
MDKFRVQGPTKLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDVDTSMKLLSQLGAKVERDGSVHIDARDVNVFCAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGCTIGARPVDLHISGLEQLGATIKLEEGYVKASVDGRLKGAHIVMDKVSVGATVTIMCAATLAEGTTIIENAAREPEIVDTANFLITLGAKISGQGTDRIVIEGVERLGGGVYRVLPDRIETGTFLVAAAISRGKIICRNAQPDTLDAVLAKLRDAGADIEVGEDWISLDMHGKRPKAVNVRTAPHPAFPTDMQAQFTLLNLVAEGTGFITETVFENRFMHVPELSRMGAHAEIESNTVICHGVEKLSGAQVMATDLRASASLVLAGCIAEGTTVVDRIYHIDRGYERIEDKLRALGANIERVKG
|
OC[C@H]1O[C@H](O[P@@](=O)(O[P@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)O)C)NC(=O)C
| 0.9 | 6.045757 |
CC(=O)N[C@H]1[C@@H](O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O
| -0.295081 |
MDKFRVQGPTKLQGEVTISGAKNAALPILFAALLAEEPVEIQNVPKLKDVDTSMKLLSQLGAKVERDGSVHIDARDVNVFCAPYDLVKTMRASIWALGPLVARFGQGQVSLPGGCTIGARPVDLHISGLEQLGATIKLEEGYVKASVDGRLKGAHIVMDKVSVGATVTIMCAATLAEGTTIIENAAREPEIVDTANFLITLGAKISGQGTDRIVIEGVERLGGGVYRVLPDRIETGTFLVAAAISRGKIICRNAQPDTLDAVLAKLRDAGADIEVGEDWISLDMHGKRPKAVNVRTAPHPAFPTDMQAQFTLLNLVAEGTGFITETVFENRFMHVPELSRMGAHAEIESNTVICHGVEKLSGAQVMATDLRASASLVLAGCIAEGTTVVDRIYHIDRGYERIEDKLRALGANIERVKG
|
OC[C@H]1O[C@H](O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)O)C)NC(=O)C
| 0.9 | 6.045757 |
CC(=O)N[C@H]1[C@@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O
| -0.295081 |
GGAHKVRAGGPGLERAEAGVPAEFSIWTREAGAGGLAIAVEGPSKAEISFEDRKDGSCGVAYVVQEPGDYEVSVKFNEEHIPDSPFVVPVASP
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C=O)C)[C@H](O)C)CC1=CN=C2C1=CC=CC2)CO)Cc1ccccc1)Cc1ccccc1)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)CC(C)C)CCC(=O)O)CCCCN)C)CO)CO
| 90 | 4.045757 |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=C2CC=CC=C12)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C=O)[C@@H](C)O)C(C)C)C(C)C
| -1.577239 |
SKLIFVSMITRHGDRAPFANIENANYSWGTELSELTPIGMNQEYNLGLQLRKRYIDKFGLLPEHYVDQSIYVLSSHTNRTVVSAQSLLMGLYPAGTGPLIDGDPAIKDRFQPIPIMTLSADSRLIQFPYEQYLAVLKKYVYNSPEWQNKTKEAAPNFAKWQQILGNRISGLNDVITVGDVLIVAQAHGKPLPKGLSQEDADQIIALTDWGLAQQFKSQKVSYIMGGKLTNRMIEDLNNAVNGKSKYKMTYYSGHDLTLLEVMGTLGVPLDTAPGYASNLEMELYKDGDIYTVKLRYNGKYVKLPIMDKNNSCSLDALNKYMQSINEKF
|
O[C@H]([C@H](C(=O)O)O)C(=O)O
| 200 | 3.69897 |
O=C(O)[C@H](O)[C@@H](O)C(=O)O
| -1.799557 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTQLQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGI
|
CCc1cc(nc(n1)S(=O)(=O)C)N(C)C
| 0.008 | 8.09691 |
CCc1cc(N(C)C)nc(S(C)(=O)=O)n1
| 1.01987 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
OC(=O)c1c(Br)c(C(=O)O)c(c(c1Br)N)Br
| 0.27 | 6.568636 |
Nc1c(Br)c(C(=O)O)c(Br)c(C(=O)O)c1Br
| 0.040126 |
DEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDF
|
CC(Cn1c(=O)n(C)c(=O)c2=NCN=c12)C
| 40 | 4.39794 |
CC(C)Cn1c2c(c(=O)n(C)c1=O)=NCN=2
| -1.351462 |
PSRTALSPGVLSPTRPVPNWIARPEYVGKPAAQEGSEPWVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTCL
|
Fc1ccc(cc1)CSc1ncn[nH]1
| 0.58 | 6.236572 |
Fc1ccc(CSc2ncn[nH]2)cc1
| -0.172754 |
PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGT
|
COC1=CCC2=NC(=CC2=C1)C(=O)NS(=O)(=O)c1ccc(cn1)C
| 29 | 4.537602 |
COC1=CCC2=NC(C(=O)NS(=O)(=O)c3ccc(C)cn3)=CC2=C1
| -1.261927 |
MAIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIG
|
COc1ccc2c(c1)cc(n2[C@@H]1[C@@H]2[C@]1(O2)O)C(=O)NS(=O)(=O)c1ccc(cn1)C
| 1.5 | 5.823909 |
COc1ccc2c(c1)cc(C(=O)NS(=O)(=O)c1ccc(C)cn1)n2[C@@H]1[C@H]2O[C@]21O
| -0.437303 |
APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLAEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDGAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVG
|
CCCC[C@H](n1nnc(c1)[C@](C(C)C)(NCc1ccc2c(c1)cccn2)C)C(=O)C
| 0.46 | 6.337242 |
CCCC[C@@H](C(C)=O)n1cc([C@@](C)(NCc2ccc3ncccc3c2)C(C)C)nn1
| -0.108216 |
MAIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFGAGGDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTFAGTDRPDG
|
COc1ccc2c(c1)cc(n2CC(=O)O)C(=O)OCc1cc2c(o1)cccc2
| 75.5 | 4.122053 |
COc1ccc2c(c1)cc(C(=O)OCc1cc3ccccc3o1)n2CC(=O)O
| -1.528327 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
CC(=O)N[C@H]([C@@H](CNC1(CCCCC1)c1cccc(c1)C(C)(C)C)O)Cc1cc(F)cc(c1)F
| 0.047 | 7.327902 |
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCCCC1
| 0.526875 |
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
CC(=O)N[C@H]([C@@H](CN[C@]1(CCC2=C(C1)CN=N2)c1cccc(c1)C(C)(C)C)O)Cc1cc(F)cc(c1)F
| 0.012 | 7.920819 |
CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CCC2=C(CN=N2)C1
| 0.906981 |
GSGKVVKFSYMWTINNFSFCREEMGEVIKSSTFSSGAKLKWCLRVNPKGLDEESKDYLSLYLLLVSCPKSEVRAKFKFSILNAKGEETKAMESQRAYRFVQGKDWGFKKFIRRDFLLDEANGLLPDDKLTLFCEVSVVQD
|
O=C[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)CC(=O)O)CO)CO)CO)C
| 76.099998 | 4.118615 |
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C=O)[C@@H](C)O
| -1.530531 |
SGKVVKFSYMWTINNFSFCREEMGEVIKSSTFSSGKLKWCLRVNPKGLDEESKDYLSLYLLLVSCPKSEVRAKFKFSILNAKGEETKAMESQRAYRFVQGKDWGFKKFIRRDFLLDEANGLLPDDKLTLFCEVSVVQD
|
O=C[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)CC(=O)O)CO)CO)CO
| 76.099998 | 4.118615 |
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C=O)[C@@H](C)O
| -1.530531 |
SGKVVKFSYMWTINNFSFCREEMGEVIKSSTFSSGANDKLKWCLRVNPKGLDEESKDYLSLYLLLVSCPKSEVRAKFKFSILNAKGEETKAMESQRAYRFVQGKDWGFKKFIRRDFLLDEANGLLPDDKLTLFCEVSVVQ
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)C)CO)[C@H](O)C)[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)C
| 4 | 5.39794 |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
| -0.710383 |
PNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDGGFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLNMDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVEQVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSAELIGYAMKMAEEKIVTQLIQADGEKLSDDEFGFFVVMLAVAGNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQRTALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVGFGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGIKHWQVDYT
|
Clc1ccc(cc1)CO[C@@H](c1ccc(cc1Cl)Cl)C[C@H]1C=NC=N1
| 11.7 | 4.931814 |
Clc1ccc(CO[C@H](C[C@H]2C=NC=N2)c2ccc(Cl)cc2Cl)cc1
| -1.009206 |
LDRVKLTDFNFLMVLGKGSFGKVMLADRKGTEELYAIKILKKDVVIQDDDVECTMVEKRVLALLDKPPFLTQLHSCFQTVDRLYFVMEYVNGGDLMYHIQQVGKFKEPQAVFYAAEISIGLFFLHKRGIIYRDLKLDNVMLDSEGHIKIADFGMCKEHMMDGVTTREFCGTPDYIAPEIIAYQPYGKSVDWWAYGVLLYEMLAGQPPFDGEDEDELFQSIMEHNVSYPKSLSKEAVSICKGLMTKHPAKRLGCGPEGERDVREHAFFRRIDWEKLENREIQPPFKPKVFDKFFTRGQPVLTPPDQLVIANIDQSDFEGFSYVNPQFVHPILQ
|
CN1CCN(CC1)C1=N[C@H](c2c(N1)cccc2)C1=C(C(=O)NC1=O)C1=c2ccccc2=NC1
| 0.0021 | 8.677781 |
CN1CCN(C2=N[C@@H](C3=C(C4=c5ccccc5=NC4)C(=O)NC3=O)c3ccccc3N2)CC1
| 1.392254 |
DRVKLTDFNFLMVLGKGSFGKVMLADRKGTEELYAIKILKKDVVIQDDDVECTMVEKRVLALLDKPPFLTQLHSCFQTVDRLYFVMEYVNGGDLMYHIQQVGKFKEPQAVFYAAEISIGLFFLHKRGIIYRDLKLDNVMLDSEGHIKIADFGMCKEHMMGVTTREFCGTPDYIAPEIIAYQPYGKSVDWWAYGVLLYEMLAGQPPFDGEDEDELFQSIMEHNVSYPKSLSKEAVSICKGLMTKHPAKRLGCGPEGERDVREHAFFRRIDWEKLENREIQPPFKPKVFDKFFTRGQPVLTPPDQLVIANIDQSDFEGFSYVNPQFVHP
|
CN1CCN(CC1)C1=N[C@H](c2c(N1)cccc2)C1=C(C(=O)NC1=O)C1=C2C=CC=C[C@H]2N=C1
| 0.0021 | 8.677781 |
CN1CCN(C2=N[C@@H](C3=C(C4=C5C=CC=C[C@H]5N=C4)C(=O)NC3=O)c3ccccc3N2)CC1
| 1.392254 |
NLDRVKLTDFNFLMVLGKGSFGKVMLADRKGTEELYAIKILKKDVVIQDDDVECTMVEKRVLALLDKPPFLTQLHSCFQTVDRLYFVMEYVNGGDLMYHIQQVGKFKEPQAVFYAAEISIGLFFLHKRGIIYRDLKLDNVMLDSEGHIKIADFGMCKEHMMDGVTTREFCGTPDYIAPEIIAYQPYGKSVDWWAYGVLLYEMLAGQPPFDGEDEDELFQSIMEHNVSYPKSLSKEAVSICKGLMTKHPAKRLGCGPEGERDVREHAFFRRIDWEKLENREIQPPFKPKVFDKFFTRGQPVLTPPDQLVIANIDQSDFEGFSYVNPQFVHPILQS
|
CN1CCN(CC1)C1=N[C@@H](c2c(N1)cccc2)C1=C(C(=O)NC1=O)C1=c2ccccc2=NC1
| 0.0021 | 8.677781 |
CN1CCN(C2=N[C@H](C3=C(C4=c5ccccc5=NC4)C(=O)NC3=O)c3ccccc3N2)CC1
| 1.392254 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKSQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGLVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSLESRDLLIDEWKSLTYDEVISFVPPPL
|
CCOC(=O)c1n(CC)c(c(c1C)C(=O)N1CCN(CC1)Cc1ccccc1)C
| 3.29 | 5.482804 |
CCOC(=O)c1c(C)c(C(=O)N2CCN(Cc3ccccc3)CC2)c(C)n1CC
| -0.655978 |
ERPTFYRQELNKTIWEVPERYQNLSPVGSYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKSQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDSELKILDFGATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSLESRDLLIDEWKSLTYDEVISFVPPP
|
O=C(Nc1scc(n1)[C@@H](COCc1ccccc1)N)Nc1ccc(c(c1)Cl)F
| 13.4 | 4.872895 |
N[C@H](COCc1ccccc1)c1csc(NC(=O)Nc2ccc(F)c(Cl)c2)n1
| -1.046978 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA
|
CCC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)/C=C/CCNC(=O)c1ccc(cc1)I
| 0.011 | 7.958607 |
CCC[C@H](NC(=O)N[C@@H](/C=C/CCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
| 0.931207 |
ALETVEVMLDWYPNAVHTFLYVAIENGYFAEEGLDVDIVFPTNPTDPIQLTASGAIPLALSYQPDVILARSKDLPVVSVASVVRSPLNHVMFLAEQDFDSPADLVGLTVGYPGIPVNEPILKTMVEAAGGDYEQVHLMDVGFELGASIVSGRADAVVGTYINHEYPVLKHEGHDISYFNPVDYGVPEYDELVLISNEAYVEESGEVLAAFWRAALKGYEWMVENPDEALNVLLTNQDEANFPLIQEVEEESLSILLEKMENPNGPFGGQDAESWEEVISWLDAHDWLEQPVVAEDAFSSIT
|
O=CNCc1cnc(nc1N)C
| 0.2 | 6.69897 |
Cc1ncc(CNC=O)c(N)n1
| 0.12368 |
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAPHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE
|
CC(C[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)Cc1ccc(cc1)O)C(C)C)Cc1ccc(cc1)O)Cc1ccccc1)NC(=O)[C@H](CC(C)C)N)C
| 9.8 | 5.008774 |
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
| -0.959869 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
CC([C@H]1N=C2NC(=NC(=C2N=C1C(C)C)N)N)C
| 3.3 | 5.481486 |
CC(C)C1=NC2=C(N)N=C(N)NC2=N[C@@H]1C(C)C
| -0.656823 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
NC1=NC(=C2C(=NC(=C(N2)C(C)C)C(C)C)N1)N
| 3.3 | 5.481486 |
CC(C)C1=C(C(C)C)NC2=C(N)N=C(N)NC2=N1
| -0.656823 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
N=C1N=C(N)N=C2[C@H]1N=C(C)C(N2)(C)C
| 35 | 4.455932 |
CC1=N[C@H]2C(=N)N=C(N)N=C2NC1(C)C
| -1.314284 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
N#CC1=C(N=C2[C@@H]1C(=O)NC(=N2)N)c1ccc2c(c1)OCO2
| 0.4 | 6.39794 |
N#CC1=C(c2ccc3c(c2)OCO3)N=C2N=C(N)NC(=O)[C@@H]21
| -0.069304 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
N#CC1=C(N=C2[C@H]1C(=O)NC(=N2)N)c1ccc2c(c1)OCO2
| 0.4 | 6.39794 |
N#CC1=C(c2ccc3c(c2)OCO3)N=C2N=C(N)NC(=O)[C@H]21
| -0.069304 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
NC1=NC(=S)[C@H]2C(=N1)NC=N2
| 35 | 4.455932 |
NC1=NC(=S)[C@@H]2N=CNC2=N1
| -1.314284 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
O=C1NC(=NC2=NC=C([C@H]12)CCc1ccccc1)N
| 0.96 | 6.017729 |
NC1=NC2=NC=C(CCc3ccccc3)[C@@H]2C(=O)N1
| -0.313049 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
O=C1NC(=NC2=NC=C([C@@H]12)CCc1ccccc1)N
| 0.96 | 6.017729 |
NC1=NC2=NC=C(CCc3ccccc3)[C@H]2C(=O)N1
| -0.313049 |
EAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVGKTVETQVAELIGTNAIAPFLLTMSFAQRQSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA
|
N#CC1=C(Br)N=C2[C@H]1C(=O)NC(=N2)N
| 3.9 | 5.408936 |
N#CC1=C(Br)N=C2N=C(N)NC(=O)[C@H]21
| -0.703334 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.