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 |
|---|---|---|---|---|---|
GSHMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSAGGPLLCPAGHAVGIFRAAVSTRGVAKAVDFIPVESLETTMRSP | CCc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@]4(C[C@H]4CC)C(=O)NS(=O)(=O)C5CC5 | 0.0067 | 8.173925 | CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@@H](C(=O)N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2CC)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C1 | 1.069243 |
GSHMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSAGGPLLCPAGHAVGIFRAAVSTRGVAKAVDFIPVESLETTMRSP | CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C4CC4)Oc5c(nc6ccc(cc6n5)OC)CCCCC[C@@H]7C[C@H]7OC(=O)N1 | 0.62 | 6.207608 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1 | -0.191322 |
APITAYSQQTRGLLGCIITSLTGRDKNQVDGEVQVLSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWPAPPGARSMTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHVVGIFRAAVCTRGVAKAVDFIPVESMETTMRASKKKK | CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(c(c3n2)Br)OC)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O | 0.00053 | 9.275724 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O | 1.775583 |
APITAYSQQTRGLLGCIITSLTGRDKNQVDGEVQVLSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWPAPPGARSMTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHVVGIFRAAVCTRGVAKAVDFIPVESMETTMRASKKKK | CC(C)C(=O)Nc1nc(cs1)c2cc(c3ccc(cc3n2)OC)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)C(=O)O | 0.00189 | 8.723538 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O | 1.421588 |
APITAYSQQTRGLLGCIITSLTGRDKNQVDGEVQVLSTATQSFLATCVNGVCWTVYHGAGSKTLAGPKGPITQMYTNVDQDLVGWPAPPGARSMTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPVSYLKGSSGGPLLCPSGHVVGIFRAAVCTRGVAKAVDFIPVESMETTMRASKKKK | c1ccc2c(c1)CCN(C2)C(=O)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5CCCCCCC[C@@H](C(=O)N4C3)NC(=O)OC6CCCC6)C(=O)NS(=O)(=O)C7CC7 | 0.001 | 9 | O=C(N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3CCc4ccccc4C3)CN2C1=O)OC1CCCC1 | 1.598822 |
MQYSIEKLKKEENSLAKDYYIYRLLEKNKISKKDAQDLNSHIFRYIGKIKSELEKIIPLKPYINPKYAKCYTYTANTILDANLTCQSVRLNSLVFIASLNSKDRTTLAQTFKNQRPDLTNLLLAFNTSDPMSYIVQKEDINGFFKLYNYSKKYDLDLNTSLVNKLPNHIGFKDFAQNIIIKKENPKFRHSMLEINPENVSEDSAFYLGVNALTYDKTELAYDFFKKAAQSFKSQSNKDNAIFWMWLIKNNEEDLKTLSQSSSLNIYSLYAKELTNTPFPKIESLNPSKKKNNFNMQDPFAWQKINKQIRDANASQLDVLA... | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@H]([NH2+][C@@H]2CO)C(=O)NCCS(=O)(=O)O)CO)OS(=O)(=O)O)O | 210 | 3.677781 | CC(=O)N[C@H]1[C@H](O[C@H]2C[C@@H](C(=O)NCCS(=O)(=O)O)[NH2+][C@@H]2CO)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1O | -1.813141 |
GSHMTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKH | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N | 0.0039 | 8.408936 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 1.219903 |
GSHMTEYKLVVVGAVGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKH | CN(C)Cc1ccc(cc1)Nc2ccc(nc2OC)c3cccc4c3OCCO4 | 0.051 | 7.29243 | COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)C)cc1 | 0.504134 |
SILVRRDAAPGASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDEEHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTY... | c1cc(ncc1c2cc(c(c3c2c4c([nH]3)CCN(C4)C(=O)CO)Cl)Cl)N | 0.0102 | 7.9914 | Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1 | 0.952229 |
SILVRRDAAPGASKLRAVLEKLKLSRDDISTAAGMVKGVVDHLLLRLKCDSAFRGVGLLNTGSYYEHVKISAPNEFDVMFKLEVPRIQLEEYSNTRAYYFVKFKRNPKENPLSQFLEGEILSASKMLSKFRKIIKEEINDIKDTDVIMKRKRGGSPAVTLLISEKISVDITLALESKSSWPASTQEGLRIQNWLSAKVRKQLRLKPFYLVPKHAKEGNGFQEETWRLSFSHIEKEILNNHGKSKTCCENKEEKCCRKDCLKLMKYLLEQLKERFKDEEHLDKFSSYHVKTAFFHVCTQNPQDSQWDRKDLGLCFDNCVTY... | c1c(c2c3c([nH]c2c(c1Cl)Cl)CCN(C3)C(=O)CO)c4c[nH]nc4 | 0.0275 | 7.560668 | O=C(CO)N1CCc2[nH]c3c(Cl)c(Cl)cc(-c4cn[nH]c4)c3c2C1 | 0.676096 |
GAMGGMHLVGVLDIAKDILKANKRLADKNRKLLNKHGVVAFDFMGAIGSGKTLLIEKLIDNLKDKYKIACIAGDVIAKFDAERMEKHGAKVVPLNTGKECHLDAHLVGHALEDLNLDEIDLLFIENVGNLICPADFDLGTHKRIVVISTTEGDDTIEKHPGIMKTADLIVINKIDLADAVGADIKKMENDAKRINPDAEVVLLSLKTMEGFDKVLEFIEKSVKEVK | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N | 3.4 | 5.468521 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.665135 |
MKIRQRQRFGRLELKRISGRGFKNDEEILIGNGTIQKIGIWDGEEEFHVRCGECRGILKKSQMRMEKLLINSAKKEDMKDLIILCMVFSQDTRMFQGVRGEINFLNRAGQLLSPMYQLQRYFLNRSNDLFDQWGYEESPKASELHGINELMNASDYTLKGVVVTKNVDHHHHHH | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 14.1 | 4.850781 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.061155 |
MKIRQRQRFGRLELKRISGRGFKNDEEILIGNGTIQKIGIWDGEEEFHVRCGECRGILKKSQMRMEKLLINSAKKEDMKDLIILCMVFSQDTRMFQGVRGEINFLNRAGQLLSPMYQLQRYFLNRSNDLFDQWGYEESPKASELHGINELMNASDYTLKGVVVTKNVDHHHHHH | CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O | 14.7 | 4.832683 | CN1CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | -1.072757 |
GHMGKPDISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPSPKIDRGWVCVFQLQDGKTLGLKI | c1cc(ccc1CC(=O)O)N2[C@H](C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc(cs4)Br | 36.799999 | 4.434152 | O=C(O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)[C@@H]2c2cc(Br)cs2)cc1 | -1.328247 |
GHMGKPDISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPSPKIDRGWVCVFQLQDGKTLGLKI | Cc1cccc(c1)C(=O)C2=C(C(=O)N([C@H]2c3cc4c(c(c3)Cl)OCO4)c5ccc(cc5)CC(=O)O)O | 108 | 3.966576 | Cc1cccc(C(=O)C2=C(O)C(=O)N(c3ccc(CC(=O)O)cc3)[C@H]2c2cc(Cl)c3c(c2)OCO3)c1 | -1.628 |
GHMGKPDISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPSPKIDRGWVCVFQLQDGKTLGLKI | Cc1ccc(cc1C(=O)O)N2[C@H](C(=C(C2=O)O)C(=O)c3ccccc3)c4cc(cs4)Br | 214.600006 | 3.66837 | Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cc(Br)cs2)cc1C(=O)O | -1.819174 |
GHMGKPDISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPSPKIDRGWVCVFQLQDGKTLGLKI | c1ccc(cc1)C(=O)C2=C(C(=O)N([C@H]2c3cc(cs3)Br)c4ccc(c(c4)C(=O)O)Cl)O | 70.599998 | 4.151196 | O=C(C1=C(O)C(=O)N(c2ccc(Cl)c(C(=O)O)c2)[C@H]1c1cc(Br)cs1)c1ccccc1 | -1.509645 |
GHMGKPDISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPSPKIDRGWVCVFQLQDGKTLGLKI | Cc1cc(c(cc1C)C2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4cccs4)C | 270.700012 | 3.567512 | Cc1cc(C)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(CC(=O)O)cc2)cc1C | -1.883832 |
GHMGKPDISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPSPKIDRGWVCVFQLQDGKTLGLKI | c1cc(cc(c1)N2[C@H](C(=C(C2=O)O)C(=O)c3ccc(s3)Cl)c4cc5c(c(c4)Cl)OCO5)C(=O)O | 50.400002 | 4.297569 | O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)s3)[C@@H]2c2cc(Cl)c3c(c2)OCO3)c1 | -1.415807 |
GHMGKPDISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPSPKIDRGWVCVFQLQDGKTLGLKI | c1cc(cc(c1)C(F)(F)F)[C@H]2C(=C(C(=O)N2c3cccc(c3)C(=O)O)O)C(=O)c4cccc(c4)C(F)(F)F | 47 | 4.327902 | O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cccc(C(F)(F)F)c3)[C@@H]2c2cccc(C(F)(F)F)c2)c1 | -1.396362 |
GHMGKPDISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPSPKIDRGWVCVFQLQDGKTLGLKI | c1ccc(c(c1)[C@H]2C(=C(C(=O)N2c3ccc(cc3)CC(=O)O)O)C(=O)c4ccccc4Cl)Cl | 1,049 | 2.979224 | O=C(O)Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccccc2Cl)cc1 | -2.26097 |
GHMGKPDISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPSPKIDRGWVCVFQLQDGKTLGLKI | c1cc(cc(c1)C(F)(F)F)C(=O)C2=C(C(=O)N([C@H]2c3cc4c(c(c3)Cl)OCO4)c5cccc(c5)C(=O)O)O | 73 | 4.136677 | O=C(O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cccc(C(F)(F)F)c3)[C@@H]2c2cc(Cl)c3c(c2)OCO3)c1 | -1.518952 |
EDVRIQIWHQMIYGHRQVLAEALEKFEKENPGITVQATYRETEELRSSFQSAAMGGSGPELVYGPSDQVGPFATMGIVRPLDEVLGSDYFQNFDPLAAPVYDGKHYMIGDAVGNHLMLLYNKKFITTPPKNSQELIELGKKMTVDTNGDGKIDRWGLVFNYTEPFFFAPFIPAFGEAFLKADGVTPNLNTTALKDTFQFILKLRDQDKIIPKECDYETANALFKENKAAMLINGDWSWGDYQQAKVDFGIARIPMISETGKWPSPLVGTKGYSLNANMKSEAHYEAAVKLLKYLTSTPVQLLFAEKVGVLPSNLQARESD... | O(C1OC(C(O)C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)C1C(O)C(OC(C1O)CO)O | 8.5 | 5.070581 | OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(CO)C3O)C2O)C(O)C(O)C1O | -0.920246 |
MAHHHHHHSRAWRHPQFGGHHHHHHALEVLFQGPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGEETVEER | c1cc(ccc1C2=C(NC(=O)C(=C2)O)c3ccc(cc3)F)C(=O)O | 0.011 | 7.958607 | O=C(O)c1ccc(-c2cc(O)c(=O)[nH]c2-c2ccc(F)cc2)cc1 | 0.931207 |
MAHHHHHHSRAWRHPQFGGHHHHHHALEVLFQGPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGEETVEER | c1cc(ccc1n2ccnc2)O | 1,000 | 3 | Oc1ccc(-n2ccnc2)cc1 | -2.247652 |
MAHHHHHHSRAWRHPQFGGHHHHHHALEVLFQGPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGEETVEER | c1cc(ccc1c2cc(c(nc2c3ccc(cc3)F)O)O)c4[nH]nnn4 | 0.011 | 7.958607 | Oc1cc(-c2ccc(-c3nnn[nH]3)cc2)c(-c2ccc(F)cc2)nc1O | 0.931207 |
MAHHHHHHSRAWRHPQFGGHHHHHHALEVLFQGPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGEETVEER | C1=C(C(=O)NC=C1Br)O | 16 | 4.79588 | O=c1[nH]cc(Br)cc1O | -1.096351 |
MAHHHHHHSRAWRHPQFGGHHHHHHALEVLFQGPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGEETVEER | c1ccc(cc1)C2=NC(=O)C(=CC2)O | 0.38 | 6.420217 | O=C1N=C(c2ccccc2)CC=C1O | -0.055023 |
MAHHHHHHSRAWRHPQFGGHHHHHHALEVLFQGPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGEETVEER | c1ccc2c(c1)cccc2CC3=C(NC(=O)C(=C3)O)c4ccc(cc4)c5[nH]nnn5 | 0.012 | 7.920819 | O=c1[nH]c(-c2ccc(-c3nnn[nH]3)cc2)c(Cc2cccc3ccccc23)cc1O | 0.906981 |
MAHHHHHHSRAWRHPQFGGHHHHHHALEVLFQGPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGEETVEER | COc1cccc(c1)C2=NC(=O)C(=CC2)O | 0.45 | 6.346787 | COc1cccc(C2=NC(=O)C(O)=CC2)c1 | -0.102097 |
MAHHHHHHSRAWRHPQFGGHHHHHHALEVLFQGPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGEETVEER | c1cc(ccc1c2[nH]nnn2)C3=C(C=C(C(=O)N3)O)c4ccc(cc4)F | 0.023 | 7.638272 | O=c1[nH]c(-c2ccc(-c3nnn[nH]3)cc2)c(-c2ccc(F)cc2)cc1O | 0.725847 |
MAHHHHHHSRAWRHPQFGGHHHHHHALEVLFQGPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGEETVEER | c1cc(ccc1c2[nH]nnn2)C3=NC=C(C(=O)N3)O | 0.15 | 6.823909 | O=c1[nH]c(-c2ccc(-c3nnn[nH]3)cc2)ncc1O | 0.203776 |
MAHHHHHHSRAWRHPQFGGHHHHHHALEVLFQGPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGEETVEER | c1cc(cc(c1)C2=CNC(=O)C(=C2)O)C#N | 0.73 | 6.136677 | N#Cc1cccc(-c2c[nH]c(=O)c(O)c2)c1 | -0.236794 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | c1ccc(c(c1)/C=C/C(=O)NO)Cl | 0.06 | 7.221849 | O=C(/C=C/c1ccccc1Cl)NO | 0.458886 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | COc1ccc(cc1)Cn2ccc3c2cc(cc3)C(=O)NO | 0.367 | 6.435334 | COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1 | -0.045332 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | Cc1ccc(cc1NCc2ccccc2)C(=O)NO | 1.26 | 5.89963 | Cc1ccc(C(=O)NO)cc1NCc1ccccc1 | -0.38876 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | COc1ccc(cc1NC(=O)c2ccc(cc2Cl)Cl)C(=O)NO | 0.122 | 6.91364 | COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(Cl)cc1Cl | 0.2613 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | c1ccc(cc1)C(=O)Nc2cc(ccc2Cl)C(=O)NO | 0.067 | 7.173925 | O=C(NO)c1ccc(Cl)c(NC(=O)c2ccccc2)c1 | 0.428164 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | c1cc2c(cc(s2)C(=O)NO)c(c1)Cl | 0.25 | 6.60206 | O=C(NO)c1cc2c(Cl)cccc2s1 | 0.061553 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | c1ccc(c(c1)/C=C/C(=O)NO)Sc2ccc(cc2)Cl | 0.18 | 6.744728 | O=C(/C=C/c1ccccc1Sc1ccc(Cl)cc1)NO | 0.153014 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | c1cc2ccsc2c(c1)C(=O)Nc3cc(ccc3Cl)C(=O)NO | 0.097 | 7.013228 | O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1 | 0.325144 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | c1ccc(cc1)n2cc(nn2)C(=O)NO | 4.4 | 5.356547 | O=C(NO)c1cn(-c2ccccc2)nn1 | -0.736919 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | COc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO | 0.19 | 6.721246 | COc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1 | 0.137961 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | c1cc(c(cc1C(=O)NO)NC(=O)c2ccc(cc2Cl)Cl)Cl | 0.191 | 6.718966 | O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1 | 0.136499 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | c1ccc(cc1)SCn2cc(nn2)c3cccc(c3)C(=O)NO | 0.0817 | 7.087778 | O=C(NO)c1cccc(-c2cn(CSc3ccccc3)nn2)c1 | 0.372936 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | Cc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO | 0.116 | 6.935542 | Cc1ccc(C(=O)NO)cc1NC(=O)c1ccccc1 | 0.275341 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | c1ccc(c(c1)/C=C/C(=O)NO)OCc2c(cccc2Cl)Cl | 0.44 | 6.356547 | O=C(/C=C/c1ccccc1OCc1c(Cl)cccc1Cl)NO | -0.09584 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | CCCCCC(=O)N([C@H]1CC(=O)N(C1=O)c2ccc(cc2)Cl)O | 4.4 | 5.356547 | CCCCCC(=O)N(O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O | -0.736919 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | c1ccc(cc1)C(=O)Nc2cccc(c2)C(=O)N=O | 0.4682 | 6.329568 | O=NC(=O)c1cccc(NC(=O)c2ccccc2)c1 | -0.113136 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | Cn1cc(c2c1cccc2)CNCC3CCN(CC3)c4ncc(cn4)C(=O)NO | 0.0284 | 7.546682 | Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21 | 0.66713 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | c1cc(ccc1Oc2ccc(cc2n3cc(nn3)C(=O)NO)Cl)F | 0.504 | 6.297569 | O=C(NO)c1cn(-c2cc(Cl)ccc2Oc2ccc(F)cc2)nn1 | -0.133649 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | c1ccc(cc1)NC(=O)c2cccc(c2)C(=O)NO | 0.22 | 6.657578 | O=C(NO)c1cccc(C(=O)Nc2ccccc2)c1 | 0.097144 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | COc1ccc(cc1NC(=O)Cc2ccccc2)C(=O)NO | 0.183 | 6.737549 | COc1ccc(C(=O)NO)cc1NC(=O)Cc1ccccc1 | 0.148412 |
HMSVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEKELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSTPPETSPNRQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNMVDNDKLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPNLNLDSDCDSECSLSGY... | COc1ccc(cc1NC(=O)c2ccc(cc2)c3ccccc3)C(=O)NO | 0.075 | 7.124939 | COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1 | 0.396759 |
GSPSRAEYRNWSKPQCDITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPDKCYQFALGQGTTLNNVHSNNTVRDRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYNGRLVDSVVSWSKEILRTQESECVCINGTCTVVMTDGSASGKADTKILFIEEGKIVHTSTLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINIKDHSIVSSYVCSGLVGDTPRKNDSSSSSHCLDPNNEEGGHGVKGWAFDDGNDVWMGRTINETSRLGYETFKVIEGWSNPKSKLQINRQV... | CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O | 0.0143 | 7.844664 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.85816 |
GSPSRAEYRNWSKPQCDITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPDKCYQFALGQGTTLNNVHSNNTVRDRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYNGRLVDSVVSWSKEILRTQESECVCINGTCTVVMTDGSASGKADTKILFIEEGKIVHTSTLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINIKDHSIVSSYVCSGLVGDTPRKNDSSSSSHCLDPNNEEGGHGVKGWAFDDGNDVWMGRTINETSRLGYETFKVIEGWSNPKSKLQINRQV... | CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O | 0.017 | 7.769551 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 0.810007 |
GSPSRAEYRNWSKPQCDITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPDKCYQFALGQGTTLNNVHSNNTVRDRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYNGRLVDSVVSWSKEILRTQESECVCINGTCTVVMTDGSASGKADTKILFIEEGKIVHTSTLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINIKDHSIVSSYVCSGLVGDTPRKNDSSSSSHCLDPNNEEGGHGVKGWAFDDGNDVWMGRTINETSRLGYETFKVIEGWSNPKSKLQINRQV... | O=C(NC1C(O)C(OC2C(O)C(O)C(O)C(COC3(C(=O)[O-])OC(C(O)C(O)CO)C(NC(=O)C)C(O)C3)O2)C(CO)OC1O)C | 30 | 4.522879 | CC(=O)NC1C(O)OC(CO)C(OC2OC(COC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C(O)C(O)C2O)C1O | -1.271366 |
GSPSRAEYRNWSKPQCDITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPDKCYQFALGQGTTLNNVHSNNTVRDRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYNGRLVDSVVSWSKEILRTQESECVCINGTCTVVMTDGSASGKADTKILFIEEGKIVHTSTLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINIKDHSIVSSYVCSGLVGDTPRKNDSSSSSHCLDPNNEEGGHGVKGWAFDDGNDVWMGRTINETSRLGYETFKVIEGWSNPKSKLQINRQV... | CC(=O)N[C@@H]1[C@H](C[C@H](O[C@H]1[C@@H]([C@@H](CO)O)O)S(=O)(=O)O)N | 3.245 | 5.488785 | CC(=O)N[C@@H]1[C@@H](N)C[C@@H](S(=O)(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -0.652144 |
GSPSRAEYRNWSKPQCDITGFAPFSKDNSIRLSAGGDIWVTREPYVSCDPDKCYQFALGQGTTLNNVHSNNTVRDRTPYRTLLMNELGVPFHLGTKQVCIAWSSSSCHDGKAWLHVCITGDDKNATASFIYNGRLVDSVVSWSKEILRTQESECVCINGTCTVVMTDGSASGKADTKILFIEEGKIVHTSTLSGSAQHVEECSCYPRYPGVRCVCRDNWKGSNRPIVDINIKDHSIVSSYVCSGLVGDTPRKNDSSSSSHCLDPNNEEGGHGVKGWAFDDGNDVWMGRTINETSRLGYETFKVIEGWSNPKSKLQINRQV... | [H]/N=C(/N)N[C@H]1C[C@H](O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)S(=O)(=O)O | 0.0199 | 7.701147 | [H]/N=C(/N)N[C@H]1C[C@@H](S(=O)(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O | 0.766154 |
MGSSHHHHHHSSGLVPRGSHMAFARGGLAQTASQTTSSPVRVGLSVDASALGHTIPPDYTGLSYEQAQMANPNYFSGANTQLAGFLRTLGRQGVLRIGGNTSEYTFWNRHAKPTAADEHLAAGPDKGHHAAAREVITPEAVNNLSEFLDKTGWKLIYGLNLGKGTPENAADEAAYVMETIGADRLLAFQLGNEPDLFYRNGIRPASYDFAAYAGDWQRFFTAIRKRVPNAPFAGPDTAYNTKWLVPFADKFKHDVKFISSHYYAEGPPTDPSMTIERLMKPNPRLLGETAGLKQVEADTGLPFRLTQTNSCYQGGKQGVS... | C(CCCCN1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@H]2C(=O)O)O)O)O)CCCN=[N+]=[N-] | 0.0001 | 10 | [N-]=[N+]=NCCCCCCCCN1[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)[C@H]21 | 2.239901 |
MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRKAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLALSRTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVTAHKNRSVAE | c1ccc2c(c1)c(c(nc2Cl)C(=O)N[C@H](Cc3c[nH]c4c3cccc4)C(=O)O)O | 0.8 | 6.09691 | O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1nc(Cl)c2ccccc2c1O | -0.262288 |
MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRKAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLALSRTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVTAHKNRSVAE | c1ccc2c(c1)c(c(nc2Cl)C(=O)N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)O)O | 1.03 | 5.987163 | O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1nc(Cl)c2ccccc2c1O | -0.332645 |
GLHALMTAEELAFFARFGRMREIAAGQALFERGAVGTQMFIVVTGQIDLDFGEDLMLKHLGPGEFFGELGLLIGDHARSAGASASVDSRLIELAHDDFQRLVDHDPSMVAHFLRRSIVRVVNNEQLLIR | c1nc2c(n1[C@H]3[C@@H]([C@H]4C(O3)CO[P@](=O)(O4)O)O)N=C(NC2=O)N | 0.293 | 6.533133 | Nc1nc2c(ncn2[C@@H]2OC3CO[P@@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1 | 0.017365 |
GGMGQTLLDALNVRVVGSGERVLVLAHGFGTDQSAWNRILPFFLRDYRVVLYDLVCAGSVNPDFFDFRRYTTLDPYVDDLLHILDALGIDQCAYVGHSVSAMIGILASIRRPELFSKLILIGASPRFLNDEDYHGGFEQGEIEKVFSAMEANYEAWVNGFAPLAVGADVPAAVREFSRTLFNMRPDITLFVSRTVFNSDMRGVLGLVKVPCHIFQTARDHSVPASVATYLKNHLGGKNTVHWLNIEGHLPHLSAPTLLAQELRRALSHR | Cc1c(cccc1Cl)Nc2ccccc2C(=O)O | 4.3 | 5.366531 | Cc1c(Cl)cccc1Nc1ccccc1C(=O)O | -0.730518 |
GGMGQTLLDALNVRVVGSGERVLVLAHGFGTDQSAWNRILPFFLRDYRVVLYDLVCAGSVNPDFFDFRRYTTLDPYVDDLLHILDALGIDQCAYVGHSVSAMIGILASIRRPELFSKLILIGASPRFLNDEDYHGGFEQGEIEKVFSAMEANYEAWVNGFAPLAVGADVPAAVREFSRTLFNMRPDITLFVSRTVFNSDMRGVLGLVKVPCHIFQTARDHSVPASVATYLKNHLGGKNTVHWLNIEGHLPHLSAPTLLAQELRRALSHR | Cc1c(cccc1N(=O)=O)Nc2ccccc2C(=O)O | 4.6 | 5.337242 | Cc1c(Nc2ccccc2C(=O)O)cccc1[N+](=O)[O-] | -0.749295 |
MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE | c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3c(cccc3Cl)F | 10.6 | 4.974694 | O=C(O)c1cccc2c1C(=O)N(Cc1c(F)cccc1Cl)C2 | -0.981717 |
SLLNSRYKLVCYYTNWSWYRPGIGKYSPEDIDPSLCTHIVYGFAVLGNDGLMTAHDTWSDYDNRFYERVVEYKRYGIKVSLALGGWNDSAGDKYSKLVNDPAARAKFVQHAVAFLEKYGFDGLDLDWEYPKCWQVDCSKGPDSDKQGFADLVHELSAVLKPKGLLLSAAVSPNKMVIDAGYDVPVLARLLDWIAVMTYDYHGQWDKKTGHVAPLYYHPDDDTTYFNANYTIHYWMEKGTPASKIVMGMPMYGQSFTIENRGIHGLNIPVSDGGEPGEYTRAKGFLAYYEICDRIRNSGWTVVKDPYQRMGPYAYKGNQWV... | CN1Cc2c(c3c(nc(nc3s2)SCc4ccc(cc4)Cl)NCC=C)C=C1 | 1.72 | 5.764472 | C=CCNc1nc(SCc2ccc(Cl)cc2)nc2sc3c(c12)C=CN(C)C3 | -0.475407 |
SLLNSRYKLVCYYTNWSWYRPGIGKYSPEDIDPSLCTHIVYGFAVLGNDGLMTAHDTWSDYDNRFYERVVEYKRYGIKVSLALGGWNDSAGDKYSKLVNDPAARAKFVQHAVAFLEKYGFDGLDLDWEYPKCWQVDCSKGPDSDKQGFADLVHELSAVLKPKGLLLSAAVSPNKMVIDAGYDVPVLARLLDWIAVMTYDYHGQWDKKTGHVAPLYYHPDDDTTYFNANYTIHYWMEKGTPASKIVMGMPMYGQSFTIENRGIHGLNIPVSDGGEPGEYTRAKGFLAYYEICDRIRNSGWTVVKDPYQRMGPYAYKGNQWV... | c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN4CCOCC4 | 2.18 | 5.661543 | O=C1c2cccc3cccc(c23)C(=O)N1CCCN1CCOCC1 | -0.541392 |
SLLNSRYKLVCYYTNWSWYRPGIGKYSPEDIDPSLCTHIVYGFAVLGNDGLMTAHDTWSDYDNRFYERVVEYKRYGIKVSLALGGWNDSAGDKYSKLVNDPAARAKFVQHAVAFLEKYGFDGLDLDWEYPKCWQVDCSKGPDSDKQGFADLVHELSAVLKPKGLLLSAAVSPNKMVIDAGYDVPVLARLLDWIAVMTYDYHGQWDKKTGHVAPLYYHPDDDTTYFNANYTIHYWMEKGTPASKIVMGMPMYGQSFTIENRGIHGLNIPVSDGGEPGEYTRAKGFLAYYEICDRIRNSGWTVVKDPYQRMGPYAYKGNQWV... | c1cc(oc1)C[n+]2c(c(cc3c2N=C4C=CC=CN4C3=O)C(=O)NC[C@@H]5CCCO5)N | 1.99 | 5.701147 | Nc1c(C(=O)NC[C@@H]2CCCO2)cc2c(=O)n3ccccc3nc2[n+]1Cc1ccco1 | -0.516003 |
PNWELLSSLGEYKDINLESSNASNITYDLEKYKNLDEGTIVVRFNSKDSKIQSLLGISNSKTKNGYFNFYVTNSRVGFELRNQKNEGNTQNGTENLVHMYKDVALNDGDNTVALKIEKNKGYKLFLNGKMIKEVKDTNTKFLNNIENLDSAFIGKTNRYGQSNEYNFKGNIGFMNIYNEPLGDDYLLSKTGETK | O=C(NC1C(C(O)C(O)CO)OC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])CC1O)C | 32 | 4.49485 | CC(=O)NC1C(O)CC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])OC1C(O)C(O)CO | -1.289335 |
PNWELLSSLGEYKDINLESSNASNITYDLEKYKNLDEGTIVVRFNSKDSKIQSLLGISNSKTKNGYFNFYVTNSRVGFELRNQKNEGNTQNGTENLVHMYKDVALNDGDNTVALKIEKNKGYKLFLNGKMIKEVKDTNTKFLNNIENLDSAFIGKTNRYGQSNEYNFKGNIGFMNIYNEPLGDDYLLSKTGETK | O=C(NC1C(C(O)C(O)CO)OC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])CC1O)C | 68 | 4.167491 | CC(=O)NC1C(O)CC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])OC1C(O)C(O)CO | -1.499198 |
GSGSGMDEIVKVLSQHDRILVVGHIMPDGDCVSSVLSLTLGLEKLGKEVKAAVDYKIPYVFEKFPYIDKIEENPNFDPELLVVVNASSPDRIGKFQDLLDKVPSVVIDHHSTNTNFGNWNWVDPSFAATAQMIFRINKALGVEYDSNLATLNYLGIATNTGFFRHSNADVRVFEDAYKLVKMGADAHFVAKEILENKRFEQFKLFAEVLERLQLLENGKIAYSYIDYDTYLRHNCTDEDSAGFVGELRSIRGVEVAVLFMEFPRGKIHVSMRSKDWFNVNEVAFELGGGGHPRAAGVTFEGKKIEEVIPRVINHLLKKFK... | P(=O)(OCC1C(O)C(O)C(n2c3N=C(N)NC(=O)c3nc2)O1)(OC1C(O)C(n2c3ncnc(N)c3nc2)OC1COP(=O)([O-])[O-])[O-] | 0.191 | 6.718966 | Nc1nc2c(ncn2C2OC(COP(=O)([O-])OC3C(COP(=O)([O-])[O-])OC(n4cnc5c(N)ncnc54)C3O)C(O)C2O)c(=O)[nH]1 | 0.136499 |
GSGSGMDEIVKVLSQHDRILVVGHIMPDGDCVSSVLSLTLGLEKLGKEVKAAVDYKIPYVFEKFPYIDKIEENPNFDPELLVVVNASSPDRIGKFQDLLDKVPSVVIDHHSTNTNFGNWNWVDPSFAATAQMIFRINKALGVEYDSNLATLNYLGIATNTGFFRHSNADVRVFEDAYKLVKMGADAHFVAKEILENKRFEQFKLFAEVLERLQLLENGKIAYSYIDYDTYLRHNCTDEDSAGFVGELRSIRGVEVAVLFMEFPRGKIHVSMRSKDWFNVNEVAFELGGGGHPRAAGVTFEGKKIEEVIPRVINHLLKKFK... | P(=O)(OCC1C(O)C(O)C(n2c3ncnc(N)c3nc2)O1)(OC1C(O)C(n2c3ncnc(N)c3nc2)OC1COP(O)O)[O-] | 0.86 | 6.065502 | Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])OC2C(COP(O)O)OC(n3cnc4c(N)ncnc43)C2O)C(O)C1O | -0.282423 |
MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFL | C1[C@@H]2[C@@H](C=C[C@]1(C[C@H](O2)C(=O)O)C(=O)O)O | 2.8 | 5.552842 | O=C(O)[C@@H]1C[C@]2(C(=O)O)C=C[C@@H](O)[C@@H](C2)O1 | -0.611079 |
MEQMYTPGGEVRNDDIDQSLIIAARNIVRRASVSADPLASLLEMCHSTQIGGTRMVDILRQNPTEEQAVDICKAAMGLRISSSFSFGGFTFKRTSGSSIKREEEVLTGNLQTLKIRVHEGYEEFTMVGKRATAILRKATRRLVQLIVSGRDEQSIAEAIIVAMVFSQEDCMIKAVRGDLNFVNRANQRLNPMHQLLRHFQKDAKVLFQNWGIEHIDNVMGMVGVLPDMTPSTEMSMRGIRVSKMGVDEYSSTERVVVSIDRFLRVRDQRGNVLLSPEEVSETHGTERLTITYSSSMMWEINGPESVLVNTYQWIIRNWET... | c1c(cnc2c1c(c[nH]2)c3ncc(c(n3)N[C@@H]4[C@H](C5CCC4CC5)C(=O)O)F)F | 0.00067 | 9.173925 | O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F | 1.710321 |
MAISDADLKYLRRCVDLAREALDDGDEPFGSVLVDHTGTTLFEDRNRVKDGDATAHPEFAIARWAARHLTPDRRARATVYTSGEHCPMCAAAHAWVGLGRIVYATSSAQLGGWLTEWGAQAPPVATLPINTVAPGVVVDGPAEELAETMHNLYRAKFGR | c1ccc(cc1)c2nc(nc(n2)N)N | 7 | 5.154902 | Nc1nc(N)nc(-c2ccccc2)n1 | -0.866189 |
AFQGMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGHEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKE | CN(C)Cc1cccc(c1)Nc2ccc(nc2OC)c3cccc4c3O[C@@H](CO4)CNC(=O)C5CCOCC5 | 0.038 | 7.420217 | COc1nc(-c2cccc3c2O[C@H](CNC(=O)C2CCOCC2)CO3)ccc1Nc1cccc(CN(C)C)c1 | 0.586056 |
QFMQNTEALCDVKGFAPFSKDNGIRIGSRGHVFVIREPFVSCSPTECRTFFLTQGSLLNDKHSNGTEKDRSPYRTLMSVEIGQSPNVYQARFEAVAWSATACHDGKKWMTIGVTGPDAKAVAVVHYGGIPTDVINSWAGDILRTQESSCTCILGECYWVMTDGPANRQAQYRAFKAKQGKIIGQVEISFNGGHIEECSCYPNDGKVECVCRDNWTGTNRPVLVISPDLSYRVGYLCAGLSSDTPRGEDSQFTGSCTSPVGNQGYGVKGFGFRQGNDVWMGRTISRTSRSGFEILKVRNGWVQTSKEQIKRQVVVDNLNRS... | CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O | 0.00066 | 9.180456 | CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O | 1.714508 |
QFMQNTEALCDVKGFAPFSKDNGIRIGSRGHVFVIREPFVSCSPTECRTFFLTQGSLLNDKHSNGTEKDRSPYRTLMSVEIGQSPNVYQARFEAVAWSATACHDGKKWMTIGVTGPDAKAVAVVHYGGIPTDVINSWAGDILRTQESSCTCILGECYWVMTDGPANRQAQYRAFKAKQGKIIGQVEISFNGGHIEECSCYPNDGKVECVCRDNWTGTNRPVLVISPDLSYRVGYLCAGLSSDTPRGEDSQFTGSCTSPVGNQGYGVKGFGFRQGNDVWMGRTISRTSRSGFEILKVRNGWVQTSKEQIKRQVVVDNLNRS... | [H]/N=C(N)/N[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)C(=O)O | 0.00129 | 8.88941 | [H]/N=C(\N)N[C@H]1C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O | 1.527925 |
GHMNDALHIGLPPFLVQANNEPRVLAAPEARMGYVLELVRANIAADGGPFAAAVFERDSGLLIAAGTNRVVPGRCSAAHAEILALSLAQAKLDTHDLSADGLPACELVTSAEPCVMCFGAVIWSGVRSLVCAARSDDVEAIGFDEGPRPENWMGGLEARGITVTTGLLRDAACALLREYNACNGVIYNARCGVHKGS | c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)NC(=NC2=O)N | 10.989011 | 4.959042 | Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 | -0.991752 |
GHMNDALHIGLPPFLVQANNEPRVLAAPEARMGYVLELVRANIAADGGPFAAAVFERDSGLLIAAGTNRVVPGRCSAAHAEILALSLAQAKLDTHDLSADGLPACELVTSAEPCVMCFGAVIWSGVRSLVCAARSDDVEAIGFDEGPRPENWMGGLEARGITVTTGLLRDAACALLREYNACNGVIYNARCGVHKGS | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 23.255814 | 4.633469 | Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 | -1.200469 |
MGQLFSSPKSDENNDLPSSFTGYFKKFNTGRKIISQEILNLIELRMRAGNIQLTNSAISDALKEIDSSVLNVAVTGETGSGKSSFINTLRGIGNEEEGAAKTGVVEVTMERHPYKHPNIPNVVFWDLPGIGSTNFPPDTYLEKMKFYEYDFFIIISATRFKKNDIDIAKAISMMKKEFYFVRTKVDSDITNEADGEPQTFDKEKVLQDIRLNCVNTFRENGIAEPPIFLLSNKNVCHYDFPVLMDKLISDLPIYKRHNFMVSLPNITDSVIEKKRQFLKQRIWLEGFAADLVNIIPSLTFLLDSDLETLKKSMKFYRTVF... | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 0.64 | 6.19382 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.200161 |
MGSSHHHHHHSSGLVPRGSHMIMEIPAIKALSRYAQWVIWKKERDTKIPYNPNNGKKASSTDPLAWGDIDEAQAGLVRYGANGLGFVLTKSDPFVFIDLDHVLDENKRVKCEWARQLLKEIKSYTEISPSGDGLHVVVSGKLPDYIKHKTKFDDGSALEVYESGRYMTITGEVFDGRDDIKELDLSILGEFAEHKIETKNAPVQIESATTLDDEAIIDLMKRKGQWPDAPKDGDDWSSLDMSFANRLAFWCGKDIERMDRIFRQSPLMRQKWDRPTAGSTYGRITLKKACDFVDSVYDPALRNESDCPFEPYNEEGGPRN | c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N | 13.2 | 4.879426 | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1 | -1.042791 |
MRSFPKAKEAFSEGEKVSFGVHRLHVGDAREVLASFPEASVHLVVTSPPYWTLKRYEDTPGQLGHIEDYEAFLDELDRVWREVFRLLVPGGRLVIVVGDVAVARRRFGRHLVFPLHADIQVRCRKLGFDNLNPIIWHKHTNASLEVEGRGVFLGKPYEPGAIIKTEIEYILMQRKPGGYRKPTQEQREKSRLPKEDFHRFFRQIWDDIPGESTKDHPAPFPLELAERLVRMFSFVGDVVLDPFAGTGTTLIAAARWGRRALGVELVPRYAQLAKERFAREVPGFSLEVLDGATHPRR | C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O | 43 | 4.366531 | C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | -1.371597 |
ITKVEAENMKIGGTYAGKISAPFDGVALYANADYVSYSQYFANSTHNISVRGASSNAGTAKVDLVIGGVTVGSFNFTGKTPTVQTLSNITHATGDQEIKLALTSDDGTWDAYVDFIEFSL | O(C1C(O)C(O)C(O)CO1)C1C(O)C(O)C(OC2C(O)C(O)C(O)OC2)OC1 | 1,000 | 3 | OC1COC(OC2COC(OC3COC(O)C(O)C3O)C(O)C2O)C(O)C1O | -2.247652 |
MGSSHHHHHSSGLVPRGSHMAVIPNFHLPMRSFEVKNRTSVDDIKSLRLITAIKTPYLPDGRFDLEAYDALVNMQIVDGAEGVIVGGTTGEGQLMSWDEHIMLIGHTVNCFGGSIKVIGNTGSNSTREAIHATEQGFAVGMHAALHINPYYGKTSLEGLVSHFESVLPMGPTVIYNVPSRTGQDIPPGVIHTVAQSANLAGVKECVGNDRIKQYTDNRIVVWSGNDDQCHDAKWDYGATGVISVTSNLIPGLMRQLLFKGKNPSLNAKIMPLVNWLFEEPNPIGLNTALAQLGVVRPVFRLPYVPLPLAKRVEFVNIVKE... | C(CC[NH3+])C[C@@H](C(=O)O)N | 2 | 5.69897 | N[C@@H](CCCC[NH3+])C(=O)O | -0.517399 |
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | CNc1nccc(n1)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5 | 0.000203 | 9.692504 | CNc1nccc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1 | 2.042771 |
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | c1ccc(cc1)N2[C@@H](Nc3ccccc3C2=O)c4ccccc4F | 0.467 | 6.330683 | O=C1c2ccccc2N[C@@H](c2ccccc2F)N1c1ccccc1 | -0.112421 |
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | c1ccc(cc1)N2[C@H](Nc3ccccc3C2=O)c4ccccc4F | 0.467 | 6.330683 | O=C1c2ccccc2N[C@H](c2ccccc2F)N1c1ccccc1 | -0.112421 |
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | c1ccc(cc1)CNS(=O)(=O)c2ccc(cc2)S(=O)(=O)N(Cc3ccc(cc3)Cl)C4CCCC4 | 0.013 | 7.886056 | O=S(=O)(NCc1ccccc1)c1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1 | 0.884696 |
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | c1cc(ccc1CN(C2CCCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(c(c4)N)C(=O)O)CC5CCNCC5)Cl | 0.000358 | 9.446117 | Nc1cc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)ccc1C(=O)O | 1.884818 |
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | c1ccc(c(c1)[C@@H]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](Nc6ccccc6C5=O)c7ccccc7F)F | 0.0023 | 8.638272 | O=C1c2ccccc2N[C@@H](c2ccccc2F)N1CCN1CCC(N2C(=O)c3ccccc3N[C@H]2c2ccccc2F)CC1 | 1.366926 |
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | c1ccc(cc1)Cn2c3ccccc3nc2c4ccccc4 | 0.217 | 6.66354 | c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1 | 0.100967 |
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | CNc1cc(ccc1C(=O)O)CN(CC2CCNCC2)S(=O)(=O)c3ccc(cc3)S(=O)(=O)N(Cc4ccc(cc4)Cl)C5CCCC5 | 0.002 | 8.69897 | CNc1cc(CN(CC2CCNCC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)ccc1C(=O)O | 1.405838 |
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | C=CC[C@H](COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7 | 0.039 | 7.408936 | C=CC[C@H](COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21 | 0.578824 |
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | c1ccc(cc1)Cn2c3ccccc3nc2N4CCC(CC4)C(=O)OC[C@H](C5CCNCC5)n6c7ccccc7nc6c8ccccc8 | 0.01 | 8 | O=C(OC[C@H](C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1 | 0.957743 |
SAKDERAREILRGFKLNWMNLRDAETGKILWQGTEDLSVPGVEHEARVPKKILKCKAVSRELNFSSTEQMEKFRLEQKVYFKGQCLEEWFFEFGFVIPNSTNTWQSLIEAAPESQMMPASVLTGNVIIETKFFDDDLLVSTSRVRLFYV | c1ccc(cc1)N2[C@@H](Nc3ccccc3C2=O)c4ccccc4F | 0.184 | 6.735182 | O=C1c2ccccc2N[C@@H](c2ccccc2F)N1c1ccccc1 | 0.146895 |
SWKVKEIVIMSVISIVFAVVYLLFTHFGNVLAGMFGPIAYEPIYGIWFIVSVIAAYMIRKPGAALVSEIIAALVECLLGNPSGPMVIVIGIVQGLGAEAVFLATRWKAYSLPVLMLAGMGSSVASFIYDLFVSGYAAYSPGYLLIMLVIRLISGALLAGLLGKAVSDSLAYTGVLNGMALGKELKKKRKRASEHASL | Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO | 0.0045 | 8.346787 | Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 | 1.180061 |
MHHHHHHASMVRRDGKFVESKSRALFVESTEGALPSESDVVIIGGGIQGIMTAINLAERGMSVTILEKGEVAGEQSGRAYSQIISYQTSPEIFPLHHYGKILWRGMNEKIGADTSYRTQGRVEALADEKALDRAQEWIKTAKETAGFDVPLNTRIIKGEELSNRLVGAQTPWTVAAFEEDSGSVDPETGTPTLARYAKQIGVKIYTHCAVRGIETAGGKISDVVTEKGAIRTSNVVLAGGIWSRLFMGNMGVDLPTLNVYLSQQRVSGVPGAPRGNVHLPNGIHFREQADGTYAVAPRIFTSSIVKDSFLLGPKFMHLLG... | c1ccc(c(c1)C(=O)O)N | 18,400 | 1.735182 | Nc1ccccc1C(=O)O | -3.0585 |
GRISSSFSFGGFTFKRTSGSSVKKEEEVLTGNLQTLKIRVHEGYEEFTMVGRRATAILRKATRRLIQLIVSGRDEQSIAEAIIVAMVFSQEDCMIKAVRGDLNFGSGLNPMHQLLRHFQKDAKVLFQNWGIEPIDNVMGMIGILPDMTPSTEMSLRGVRVSKM | c1c(cnc2c1c(n[nH]2)c3ncc(c(n3)N[C@@H]4[C@H](C5CCC4CC5)C(=O)O)F)F | 0.017 | 7.769551 | O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2n[nH]c3ncc(F)cc23)ncc1F | 0.810007 |
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.