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
|
|---|---|---|---|---|---|
GSHMVGQLSRGAIAAIMQKGDTNIKPILQVINIRPITTGNSPPRYRLLMSDGLNTLSSFMLATQLNPLVEEEQLSSNCVCQIHRFIVNTLKDGRRVVILMELEVLKSAEAVGVKIGNPVPYNE | OC(=O)c1ccc(o1)c1ccc(c(c1)Cl)F | 710 | 3.148742 | O=C(O)c1ccc(-c2ccc(F)c(Cl)c2)o1 | -2.152297 |
RMSMVVSGLTPEEFMLVYKFARKHHITLTNLITEETTHVVMKTDAEFVCERTLKYFLGIAGGKWVVSYFWVTQSIKERKMLNEHDFEVRGDVVNGRNHQGPKRARESQDRKIFRGLEICCYGPFTNMPTDQLEWMVQLCGASVVKELSSFTLGTGVHPIVVVQPDAWTEDNGFHAIGQMCEAPVVTREWVLDSVALYQCQELDTYLIPQIP | OC[C@@H](C(=O)N[C@H](C(=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)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)CCCC[NH3+])CC(=O)N)Cc1ccccc1)[C@H](O)C)COP(=O)(O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)[NH3+])CO)CCCNC(=N)N | 0.9 | 6.045757 | CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)[C@@H](C)O | -0.295081 |
HMIQAYLGLGSNIGDRESQLNDAIKILNEYDGISVSNISPIYETAPVGYTEQPNFLNLCVEIQTTLTVLQLLECCLKTEECLHRIRKERWGPRTLDVDILLYGEEMIDLPKLSVPHPRMNERAFVLIPLNDIAANVVEPRSKLKVKDLVFVDDSVKRYK | COc1ccc(cc1)C(=O)CS[C@H]1N=c2c(=N1)nc([nH]c2=O)N | 1.1 | 5.958607 | COc1ccc(C(=O)CS[C@@H]2N=c3nc(N)[nH]c(=O)c3=N2)cc1 | -0.350951 |
NFTVLQTIRQQQSTLNGSWVALLQTRNTLNRAGIRYMMDQNNIGSGSTVAELMESASISLKQAEKNWADYEALPRDPRQSTAAAAEIKRNYDIYHNALAELIQLLGAGKINEFFDQPTQGYQDGFEKQYVAYMEQNDRLHDIAVSDNNASY | OC[C@@H](C(=O)O)[NH3+] | 35.599998 | 4.44855 | [NH3+][C@@H](CO)C(=O)O | -1.319017 |
PTVVGRIPVLDVRPVVQRGRRPAKAVTGESFEVSATVFREGHDAVGANVVLRDPRGRPGPWTPMRELAPGTDRWGATVTAGETGTWSYTVEAWGDPVTTWRHHARIKIPAGLDTDLVLEEGARLYERAAADVPGREDRRELLAAVDALRDESRPAASRLAAALTPQVDAVLARHPLRDLVTSSDPLPLLVERERALYGAWYEFFPRSEGTPHTPHGTFRTAARRLPAIAAMGFDVVYLPPIHPIGTTHRKGRNNTLSATGDDVGVPWAIGSPEGGHDSIHPALGTLDDFDHFVTEAGKLGLEIALDFALQCSPDHPWVHKHPEWFHHRPDGTIAHAENPPKKYQDIYPIAFDADPDGLATETVRILRHWMDHGVRIFRVDNPHTKPVAFWERVIADINGTDPDVIFLAEAFTRPAMMATLAQIGFQQSYTYFTWRNTKQELTEYLTELSGEAASYMRPNFFANTPDILHAYLQHGGRPAFEVRAVLAATLSPTWGIYSGYELCENTPLREGSEEYLDSEKYQLKPRDWTRAAREGTTIAPLVTRLNTIRRENPALRQLRDLHFHPTDKEEVIAYSKRQGSNTVLVVVNLDPRHTQEATVSLDMPQLGLDWHESVPVRDELTGETYHWGRANYVRLEPGRTPAHVCTVLR | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO | 19,000 | 1.721246 | OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O | -3.067434 |
TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR | O=C[C@@H]([C@@H]1[C@@H](O)Cc2c1cc(cc2)c1ccc(cc1)O)CCCCC(=N)N | 0.009 | 8.045757 | N=C(N)CCCC[C@@H](C=O)[C@H]1c2cc(-c3ccc(O)cc3)ccc2C[C@@H]1O | 0.987077 |
QWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS | C[N@@H+]1CCN(CC1)C(=O)c1cccc(c1)Cn1ncc(c1)C1=C(Cl)C=NC2=NC(=N[C@H]12)c1cn(nc1C)C | 0.046 | 7.337242 | Cc1nn(C)cc1C1=N[C@H]2C(=N1)N=CC(Cl)=C2c1cnn(Cc2cccc(C(=O)N3CC[NH+](C)CC3)c2)c1 | 0.532863 |
GITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQFLLTSGTTEANAWKSTLVGHDTFTKVKP | OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 | 0.000001 | 12 | O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 | 3.522058 |
KKKIEYLDKTYEVTVPTDKIAITGSVESMEDAKLLDVHPQGAISFSGKFPDMFKDITDKAEPTGEKMEPNIEKILEMKPDVILASTKFPEKTLQKISTAGTTIPVSHISSNWKENMMLLAQLTGKEKKAKKIIADYEQDLKETKTKINDKAKDSKALVIRIRQGNIYIYPEQVYFNSTLYGDLGLKAPNEVKAAKAQELISLEKLSEMNPDHIFVQFSDDENADKPDALKDLEKNPIWKSLKAVKEDHVYVNSVDPLAQGGTAWSKVRFLKAAAEKLTQNK | O=C(c1cccc(c1O)O)N[C@H]1COC(=O)[C@H](COC(=O)[C@H](COC1=O)NC(=O)c1cccc(c1O)O)NC(=O)c1cccc(c1O)O | 0.04 | 7.39794 | O=C(N[C@H]1COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC(=O)[C@@H](NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O | 0.571775 |
MSEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEECDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLV | CC(=O)Nc1ccc2-c3sc(cc3CCOc2c1)C(=O)N(c1ccccc1Cl)C | 0.0018 | 8.744727 | CC(=O)Nc1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2 | 1.435172 |
AAAAKKGSEQESVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIRTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRIQQAVNFPFLVKLEFSFKDNSNLYMVLEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIKVADFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKSNFDDYEEEEIRVSINEKCGKEFSEF | Cc1n[nH]c(c1)Nc1nc(Sc2ccc(cc2)NC(=O)C2CC2)nc(c1)N1CC[NH+](CC1)C | 0.66 | 6.180456 | Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1 | -0.208728 |
SSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSELGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | CCc1nc(N)nc(c1c1ccc(cc1)NCc1cc(F)cc(c1)F)N | 4 | 5.39794 | CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1 | -0.710383 |
AGDTKEQRILNHVLQHAEPGNAQSVLEAIDTYCEQKEWAMNVGDKKGKIVDAVIQEHQPSVLLELGAYCGYSAVRMARLLSPGARLITIEINPDCAAITQRMVDFAGVKDKVTLVVGASQDIIPQLKKKYDVDTLDMVFLDHWKDRYLPDTLLLEECGLLRKGTVLLADNVICPGAPDFLAHVRGSSCFECTHYQSFLEYREVVDGLEKAIYKGP | OC1=CN=C(N([C@H]1O)C)c1cccc(c1)c1ccccc1 | 5 | 5.30103 | CN1C(c2cccc(-c3ccccc3)c2)=NC=C(O)[C@@H]1O | -0.77251 |
EFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | O=C(c1ccc(cc1)c1ccncc1)NCc1cccc2c1OCCO2 | 0.92 | 6.036212 | O=C(NCc1cccc2c1OCCO2)c1ccc(-c2ccncc2)cc1 | -0.3012 |
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNFTRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDDDETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTHFMLPDDDVQGIQSLYGP | CC#CCNc1ccc(cc1)S(=O)(=O)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)NO | 0.86 | 6.065502 | CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1 | -0.282423 |
DDDQVAFSFILDNIVTQKMMAVPDSWPFHHPVNKKFVPDYYKVIVNPMDLETIRKNISKHKYQSRESFLDDVNLILANSVKYNGPESQYTKTAQEIVNVCYQTLTEYDEHLTQLEKDICTAKEAALEEA | C/C=C/CN1C=C(c2cccc(c2)C(=O)N(C)C)C2=CC=N[C@H]2C1=O | 0.41 | 6.387216 | C/C=C/CN1C=C(c2cccc(C(=O)N(C)C)c2)C2=CC=N[C@H]2C1=O | -0.076179 |
SGSKFRGHQKSKGNSYDVEVVLQHVDTGNSYLCGYLKIKGLTEEYPTLTTFFEGEIISKKHPFLTRKWDADEDVDRKHWGKFLAFYQYAKSFNSDDFDYEELKNGDYVFMRWKEQFLVPDHTIKDISGASFAGFYYICFQKSAASIEGYYYHRSSEWYQSLNLTHV | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC1=CN=C2[C@@H]1C=CC=C2)CCCNC(=N)N)NC(=O)[C@@H]1CCC[NH2+]1 | 38.299999 | 4.416801 | N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O | -1.33937 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIG | OCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O | 17 | 4.769551 | Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O | -1.11323 |
MLFLIYRKDRPGSLQVRIDNYAAHLAYLEPLKAKIQVGGPTLGAGTGTDDKDMTGSFLIMEAESWDEVHSFVENDPFTKAGLFAATIVERWKHGKHND | OC1=CC(=O)C(=CC1=O)O | 11.4 | 4.943095 | O=C1C=C(O)C(=O)C=C1O | -1.001974 |
NIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNK | OC[C@]1(C=C(CN1C(=O)N([C@H]1CC[N@@H+](C[C@H]1F)C)C)c1cc(F)ccc1F)c1ccccc1 | 0.0022 | 8.657578 | CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)[C@H]1CC[N@H+](C)C[C@H]1F | 1.379302 |
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN | O=C(Nc1ccc(cc1)OC(F)(F)F)N[C@@H]1CC[C@H](CC1)Oc1ccc(cc1)C(=O)O | 0.0008 | 9.09691 | O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1 | 1.660949 |
DFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWIEHKLVNVLDAVELVDEQGVNLDLTLITLDTNEKFRDITKFIPENISTASDATLVINTEHMPSMFVPVGDVVQYGFLNLSGKPTHRTMMYNFPTKAGQCGGVVTSVGKIIGIHIGGNGRQGFCAGLKRSYFA | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(cc1)F)CC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)C | 2.3 | 5.638272 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1 | -0.556311 |
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETELVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPE | CC(=O)N1[NH2+][C@@H](S[C@@]1(C)c1ccccc1)NC(=O)C | 0.22 | 6.657578 | CC(=O)N[C@H]1[NH2+]N(C(C)=O)[C@](C)(c2ccccc2)S1 | 0.097144 |
LRPKLSEEQQRIIAILLDAHHKTYDPTYSDFCQFRPPVRVNDGGGSVTLELSQLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSEDQIVLLKSSAIEVIMLRSNESFTMDDMSWTCGNQDYKYRVSDVTKAGHSLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAALIEAIQDRLSNTLQTYIRCRHPPPLLYAKMIQKLADLRSLNEEHSKQYRCLSFQPECSMKLTPLVLEVFG | O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1 | 0.00055 | 9.259637 | C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O | 1.76527 |
ANRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFIYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQTALVRNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGCP | OC(=O)[C@H](C[C@]1(O[C@H]2[C@@H](C1)OCCC2)C(=O)O)[NH3+] | 0.128 | 6.89279 | [NH3+][C@@H](C[C@]1(C(=O)O)C[C@H]2OCCC[C@H]2O1)C(=O)O | 0.247934 |
ENVLPREPLIATAVKFLQNSRVRQSPLATRRAFLKKKGLTDEEIDMAFQQSGTAADE | [NH3+]CCCC[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)N[C@H](C(=O)O)CO)CC(=O)O)Cc1ccccc1)CC(C)C)CCC(=O)O)CCC(=O)N)Cc1ccccc1)Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CCC(=O)N)CCC(=O)O | 9.17 | 5.037631 | CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O | -0.94137 |
KKRQWALEDFEIGRPLGKGKFGNVYLAREKQSKFILALKVLFKAQLEKAGVEHQLRREVEIQSHLRHPNILRLYGYFHDATRVYLILEYAPLGTVYRELQKLSKFDEQRTATYITELANALSYCHSKRVIHRDIKPENLLLGSAGELKIADFGWSVHAPSSRRDTLCGTLDYLPPEMIEGRMHDEKVDLWSLGVLCYEFLVGKPPFEANTYQETYKRISRVEFTFPDFVTEGARDLISRLLKHNPSQRPMLREVLEHPWITANSS | NC(=O)c1ccc(cc1)Nc1nccc(n1)Nc1ccccc1C(=O)N | 0.0382 | 7.417937 | NC(=O)c1ccc(Nc2nccc(Nc3ccccc3C(N)=O)n2)cc1 | 0.584594 |
MDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDYALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDYAEHDLWHIIKFHRASKLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFARLFNSPLKVVTFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQESNPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFLTEE | Clc1ccc(cc1)[C@@H]1CCCN1C(=O)c1nn2c(s1)cnc2C | 0.0038 | 8.420217 | Cc1ncc2sc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)nn12 | 1.227135 |
PYSCPCPSCKWQGSLDAVMPHLMHQHKSITTLQGEDIVFLATDINVDWVMMQSCFGFHFMLVLEKQQQFFAIVQLIGTRKQAENFAYRLELNGHRRRLTWEATPRSIHEGIATAIMNSDCLVFDTSIAQLFAENGNLGINVTISMC | [NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=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)N[C@@H]([C@H](CC)C)C(=O)O)C)C(C)C)C(C)C)C)C)[NH3+] | 24 | 4.619789 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(C)C)C(=O)O | -1.209239 |
TQFEERHLKFLQQLGKGGSVEMCRYDPLQDNTGEVVAVKKLQHSTEEHLRDFEREIEILKSLQHDNIVKYKGVCYSAGRRNLKLIMEYLPYGSLRDYLQKHKERIDHIKLLQYTSQICKGMEYLGTKRYIHRDLATRNILVENENRVKIGDFGLTKVLPQDKEYYKVKEPGESPIFWYAPESLTESKFSVASDVWSFGVVLYELFTYIEKSKSPPAEFMRMIGNDKQGQMIVFHLIELLKNNGRLPRPDGCPDEIYMIMTECWNNNVNQRPSFRDLALRVDQIRDNM | Fc1ccc(cc1)[C@@H](Nc1ncnc(c1)c1c(N)nn2c1nccc2)C | 0.011 | 7.958607 | C[C@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1 | 0.931207 |
KTVIKNETGTISISQLNKNVWVHTELGSFEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK | SC[C@H](C(=O)N1CCC[C@@H]1C(=O)O)C | 10.7 | 4.970616 | C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O | -0.984331 |
YERLSLRTVQQTTGAEYFSFITLLRDFVSSGSFSNQIPLLRQSTIPVSEGQRFVLVELTNAGGDSITAAIDVTNLYVVAYRAGDQSYFLKDAPAGAETQDFAGTTRSSLPFNGSYPDLERYAGHRDQIPLGIDQLIASVTALRFPGGSTRTQARSILILIQMISEAARFNPILWRARQYINSGASFLPDVYMLELETSWGQQSTQVQHSTDGVFNNPIALALSPGSVVTLTNVRDVIASLAIMLFVCGE | OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)O | 900 | 3.045758 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -2.218318 |
ASSGYRSVVYFVNWAIYGRNHNPQDLPVERLTHVLYAFANVRPETGEVYMTDSWADIEKHYPGDSWSDTGNNVYGCIKQLYLLKKQNRNLKVLLSIGGWTYSPNFAPAASTDAGRKNFAKTAVKLLQDLGFDGLDIDWEYPENDQQANDFVLLLKEVRTALDSYSAANAGGQHFLLTVASPAGPDKIKVLHLKDMDQQLDFWNLMAYDYAGSFSSLSGHQANVYNDTSNPLSTPFNTQTALDLYRAGGVPANKIVLGMPLYGRSFANTDGPGKPYNGVGQGSWENGVWDYKALPQAGATEHVLPDIMASYSYDATNKFLISYDNPQVANLKSGYIKSLGLGGAMWWDSSSDKTGSDSLITTVVNALGGTGVFEQSQNELDYPVSQYDNLRNGMQT | CNC(=N)NC(=O)NC | 500 | 3.30103 | CNC(=N)NC(=O)NC | -2.054668 |
PSSSMADFRKFFAKAKHIVIISGAGVSAESGVPTFRGAGGYWRKWQAQDLATPLAFAHNPSRVWEFYHYRREVMGSKEPNAGHRAIAECETRLGKQGRRVVVITQNIDELHRKAGTKNLLEIHGSLFKTRCTSCGVVAENYKSPICPALSGKGAPEPGTQDASIPVEKLPRCEEAGCGGLLRPHVVWFGENLDPAILEEVDRELAHCDLCLVVGTSSVVYPAAMFAPQVAARGVPVAEFNTERFHFQGPCGTTLPEALA | O=C(Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1cccc(c1)C(=O)Nc1cc(ccc1C)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | 22 | 4.657578 | Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1 | -1.185014 |
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE | CSCC[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)O)CC(C)C)CCC(=O)O)CC(C)C)[C@H](O)C)CC(=O)N)CO)CC(=O)O)NC(=O)[C@@H]([NH3+])C | 63 | 4.200659 | CSCC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O | -1.477934 |
LPRPSGTYAGLPIADYGDAPPLSTKTMFWRTSPEKLPPGAWEPAYLGSKDERVDGPSLQQVMRDQLKPYSEPRGLLPPQEILDAVCDAIENRLENTLEPQKPWTFKKACESLDKNTSSGYPYHKQKSKDWTGSAFIGDLGDQATHANNMYEMGKSMRPIYTAALKDELVKPDKIYGKIKKRLLWGSDLGTMIRAARAFGPFCDALKETCIFNPIRVGMSMNEDGPFIFARHANFRYHMDADYTRWDSTQQRAILKRAGDIMVRLSPEPDLARVVMDDLLAPSLLDVGDYKIVVEEGLPSGPCTTQLNSLAHWILTLCAMVEVTRVDPDIVMQESEFSFYGDDEVVSTNLELDMVKYTMALRRYGLLPTRADKEEGPLERRQTLQGISFLRRAIVGDQFGWYGRLDRASIDRQLLWTKGPNHQNPFETLPGRPSQLMALLGEAAMHGEKYYRTVASRVSKEAVVPRHRSVLRWVRFG | CC(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | 0.07 | 7.154902 | CC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c12 | 0.415968 |
MEKQNIAVILARQNSKGLPLKNLRKMNGISLLGHTINAAISSKCFDRIIVSTDGGLIAEEAKNFGVEVVLRPAELASDTASSISGVIHALETIGSNSGTVTLLQPTSPLRTGAHIREAFSLFDEKIKGSVVSACPMEHHPLKTLLQINNGEYAPMRHLSDLEQPRQQLPQAFRPNGAIYINDTASLIANNCFFIAPTKLYIMSHQDSIDIDTELDLQQAENILNH | OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O | 130 | 3.886057 | CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -1.679619 |
PSIEEFSIVKPISGKVYLGQKGGKLYAVKVVKKADMLALSKSPFIVHLYYSLQSANNVYLVMEYLIGGDVKSLLHIYGYFDEEMAVKYISEVALALDYLHRHGIIHRDLKPDNMLISNEGHIKLTDFGLSKFCGTPDYLAPELLLGRAHGPAVDWWALGVCLFEFLTGIPPFNDETPQQVFQNILKRDIPWPEGEEKLSDNAQSAVEILLTIDDTKRAGMKELKRHPLFSDVDWENLQHQTMPFIPQP | C[NH2+][C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O | 9.1 | 5.040958 | C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 | -0.939236 |
ILGGREAEAHARPYMASVQLNGAHLCGGVLVAEQWVLSAAHCLEDAADGKVQVLLGAHSLSQPEPSKRLYDVLRAVPHPDSQPDTIDHDLLLLQLSEKATLGPAVRPLPWQRVDRDVAPGTLCDVAGWGIVNHAGRRPDSLQHVLLPVLDRATCNRRTHHDGAITERLMCAESNRRDSCKGDSGGPLVCGGVLEGVVTSGSRVCGNRKKPGIYTRVASYAAWIDSVLASA | [NH3+]Cc1cccc(c1)c1cccc(c1)C(=O)Nc1ccccc1CC(=O)O | 0.12 | 6.920819 | [NH3+]Cc1cccc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)c1 | 0.265902 |
MTGAVCPGSFDPVTLGHLDVFERAAAQFDEVIVAVLINPNKAGMFTVDERIEMIRESTADLPNLRVESGQGLLVDFVRERGLNAIVKGLRTGTDFEYELQMAQMNKHIAGVDTFFVATAPAYSFVSSSLAKEVATYGGDVSALLPASVHQRLLGKLR | OC(=O)C1=CCC2=NN=C(C2=C1)Br | 66 | 4.180456 | O=C(O)C1=CCC2=NN=C(Br)C2=C1 | -1.490886 |
KYMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHKVLLETRRDL | O=c1[nH]c2[C@H](CC[n+]2c2c1cccc2)C[NH+]1CCCCC1 | 1.2 | 5.920819 | O=c1[nH]c2[n+](c3ccccc13)CC[C@@H]2C[NH+]1CCCCC1 | -0.375176 |
NLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLPSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | O[C@H]1[C@@H](C)O[C@@H]([C@@H]([C@H]1O)O)O | 3.8 | 5.420217 | C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | -0.696102 |
QVQLQQSGDELVKPGASVKLSCTVSGFNIKDDFIHWMKQRPEQGLEWIGRIDPANGYTKYAPKFQDKATMTADTSSNTAYLQLSSLASEDAAVYYCATYGVAYWGQGTLVTVSA | CSCC[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)CCCNC(=N)N)CCCNC(=N)N)[C@H](CC)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)N)C)Cc1ccc(cc1)O)CC(=O)N | 0.006 | 8.221848 | CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O | 1.099965 |
PHSHPALTPEQKKELSDIAHRIVAPGKGILAADESTGSIAKRLQSIGTENTEENRRFYRQLLLTADDRVNPCIGGVILFHETLYQKADDGRPFPQVIKSKGGVVGIKVDKGVVPLAGTNGETTTQGLDGLSERCAQYKKDGADFAKWRCVLKIGEHTPSALAIMENANVLARYASICQQNGIVPIVEPEILPDGDHDLKRCQYVTEKVLAAVYKALSDHHIYLEGTLLKPNMVTPGHACTQKYSHEEIAMATVTALRRTVPPAVTGVTFLSGGQSEEEASINLNAINKCPLLKPWALTFSYGRALQASALKAWGGKKENLKAAQEEYVKRALANSLACQGKYTPSGQAGAAASESLFISNHAY | O[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)[C@@H](COP(=O)(O)O)O | 8 | 5.09691 | O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O | -0.903367 |
LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVFLGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSELIQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHAYPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGNIPCGSKEKPGVYTNVCRYTNWIQKTIQA | NC(=N)c1ccc(cc1OCc1cccnc1)NCc1[nH]cc(n1)c1ccccc1 | 2.04 | 5.69037 | N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1cccnc1 | -0.522912 |
MKFTVEREHLLKPLQQVSGPLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYVVMPMRL | OC(=O)[C@H](c1ccc2=C3C(=CC=C(C3)Cl)N=c2c1)C | 283 | 3.548213 | C[C@H](C(=O)O)c1ccc2c(c1)=NC1=CC=C(Cl)CC=21 | -1.896204 |
EDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTMKDFSHPNVMRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFMPVKWIAIETSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESL | O=C(c1ncc[nH]1)Nc1ccccc1c1scc(n1)[C@H]1OCCN(C1)S(=O)(=O)C | 0.025 | 7.60206 | CS(=O)(=O)N1CCO[C@H](c2csc(-c3ccccc3NC(=O)c3ncc[nH]3)n2)C1 | 0.702632 |
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSESLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | COC(=O)NCCC[C@@](c1cccc(c1c1cccc(c1)CC)F)([C@@H]1CCCN(C1)C(=O)CC1CC[NH2+]CC1)O | 0.0016 | 8.79588 | CCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CC[NH2+]CC3)C2)c1 | 1.467965 |
AAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVG | FC[C@@H]1[NH2+]Cc2c(C1)ccc(c2)S(=O)(=O)NCCC(F)(F)F | 0.035 | 7.455932 | O=S(=O)(NCCC(F)(F)F)c1ccc2c(c1)C[NH2+][C@@H](CF)C2 | 0.608952 |
GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAWADTATVIQDYNYCREDEEIYKEFFEVANDVIPNLLKEAASLLEAGSQGSALQDPECFAHLLRFYDGICKWEEGSPTPVLHVGWATFLVQSLGRFEGQVRQKVRIVSPVLTFQSEKMKGMKELLVATKINSSAIKLQLTAQSQVQ | FC(c1nnc(s1)N1CCN(CC1)c1ncnc2c1cc(s2)CC(F)(F)F)F | 0.082 | 7.086186 | FC(F)c1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1 | 0.371916 |
ERRIGRLSVLLLLNEAEESTQVEELERDGWKVCLGKVGSMDAHKVIAAIETASKKSGVIQSEGYRESHALYHATMEALHGVTRGEMLLGSLLRTVGLRFAVLRGNPYESEAEGDWIAVSLYGTIGAPIKGLEHETFGVGINHI | O=C([C@@H](CC1=NC=NC1)[NH3+])Nc1ccc2c(c1)cccc2 | 0.03 | 7.522879 | [NH3+][C@H](CC1=NC=NC1)C(=O)Nc1ccc2ccccc2c1 | 0.65187 |
ANPCCSNPCQNRGECMSTGFDQYKCDCTRTGFYGENCTTPEFLTRIKLLLKPTPNTVWYILTHFKGVWNIVNNIPFLRSLIMKYVLTSRSYLIDSPPTYNVHYGYKSWEAFSNLSYYTRALPPVADDCPTPMGVKGNKELPDSKEVLEKVLLRREFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPGFTRGLGHGVDLNHIYGETLDRQHKLRLFKDGKLKYQVIGGEVYPPTVKDTQVEMIYPPHIPENLQFAVGQEVFGLVPGLMMYATIWLREHNRVCDILKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNQQFQYQNRIASEFNTLYHWHPLLPDTFNIEDQEYSFKQFLYNNSILLEHGLTQFVESFTRQIAGRVAGGRNVPIAVQAVAKASIDQSREMKYQSLNEYRKRFSLKPYTSFEELTGEKEMAAELKALYSDIDVMELYPALLVEKPRPDAIFGETMVELGAPFSLKGLMGNPICSPQYWKPSTFGGEVGFKIINTASIQSLICNNVKGCPFTSFNVQDPQPT | CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C | 1 | 6 | CC(C)Cc1ccc([C@H](C)C(=O)O)cc1 | -0.324415 |
SVGIVYGDQYRQLCCSSPKFGDRYALVMDLINAYKLIPELSRVPPLQWDSPSRMYEAVTAFHSTEYVDALKKLQMLHCEEELTADDELLMDSFSLNYDCPGFPSVFDYSLAAVQGSLAAASALICRHCEVVINWGGGWHHAKRSEASGFCYLNDIVLAIHRLVSSQTRVLYVDLDLHHGDGVEEAFWYSPRVVTFSVHHASPGFFPGTGTWNLPIFLNGAGRGRFSAFNLPLEEGINDLDWSNAIGPILDSLNIVIQPSYVVVQCGADCLATDPHRIFRLTNFYPLSGYLYAIKKILSWKVPTLILGGGGYNFPDTARLWTRVTALTIEEVKGKKMTISPEIPEHSYFSRYGPDFELDIDYFPDSIQKHHRRILEQLRNYADLNKLIYDYDQVYQLY | ONC(=O)c1sc2c(c1)c(Cl)ccc2 | 250 | 3.60206 | O=C(NO)c1cc2c(Cl)cccc2s1 | -1.861684 |
WMPAYACQRPTPLTHHNTGLSEALEILAEAAGFEGSEGRLLTFCRAASVLKALPSPVTTLSQLQGLPHFGEHSSRVVQELLEHGVCEEVERVRRSERYQTMKLFTQIFGVGVKTADRWYREGLRTLDDLREQPQKLTQQQKAGLQHHQDLSTPVLRSDVDALQQVVEEAVGQALPGATVTLTGGFRRGKLQGHDVDFLITHPKEGQEAGLLPRVMCRLQDQGLILYHQHQHSCAFERSFCIFRLPQPGSWKAVRVDLVVAPVSQFPFALLGWTGSKLFQRELRRFSRKEKGLWLNSHGLFDPEQKTFFQAASEEDIFRHLGLEYLPPEQRNA | O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)n1cnc2c1ncnc2N | 0.22 | 6.657578 | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1 | 0.097144 |
HHAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYSESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 5 | 5.30103 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -0.77251 |
PGFFTSIGQMTDLIHTEKDLVTSLKDYIKAEEDKLEQIKKWAEKLDRLTSTATKDPGHPVNAFKLMKRLNTEWSELENLVLKDMSDGFISNLTIQRQYFPNDEDQVGAAKALLRLQDTYNLDTDTISKGNLPGVKHKSFLTAEDCFELGKVAYTEADYYHTELWMEQALRQLDEGEISTIDKVSVLDYLSYAVYQQGDLDKALLLTKKLLELDPEHQRANGNLKYFEYIMA | OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 | 9.8 | 5.008774 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 | -0.959869 |
NGNSLSAAELTCGMIMCLARQIPQATASMKDGKWERKKFMGTELNGKTLGILGLGRIGREVATRMQSFGMKTIGYDPIISPEVSASFGVQQLPLEEIWPLCDFITVHTPLLPSTTGLLNDNTFAQCKKGVRVVNCARGGIVDEGALLRALQSGQCAGAALDVFTEEPPRDRALVDHENVISCPHLGASTKEAQSR | Cn1nc(cc1N)c1ccccc1 | 5,800 | 2.236572 | Cn1nc(-c2ccccc2)cc1N | -2.737069 |
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW | [NH3+]C[C@H](c1cncc(c1)/C=C/c1cc(C)cc(n1)N)Cc1cc(C)cc(n1)N | 19.4 | 4.712198 | Cc1cc(N)nc(/C=C/c2cncc([C@@H](C[NH3+])Cc3cc(C)cc(N)n3)c2)c1 | -1.149997 |
PQITLWQRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPVEIGHKAIGTVLVGPTPVNIIGRNLLTQIGTLNF | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](CC)C)C(C)C)O)CC(C)C)CC(=O)N)CCC(=O)N)NC(=O)[C@H](C(C)C)[NH3+] | 0.001 | 9 | CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])C(C)C)C(C)C)C(=O)N[C@H](C(=O)O)C(C)C | 1.598822 |
PLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTNP | O=Cc1cccc(c1)/C=C/c1cc(C)c(c(c1)C)O | 1.96 | 5.707744 | Cc1cc(/C=C/c2cccc(C=O)c2)cc(C)c1O | -0.511774 |
MKFTVEREHLLKPLQQVSPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYVVMPMR | CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)C)C | 1,100 | 2.958607 | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | -2.274188 |
ADVQQKLAELERQSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKKSESEPNLLNQRVEIKKSDLVNYNPIAEKHVNGTMSLAELSAAALQYSDNVAMNKLIAHVGGPASVTAFARQLGDETFRLDRTEPTLNTAIPGDPRDTTSPRAMAQTLRNLTLGKALGDSQRAQLVTWMKGNTTGAASIQAGLPASWVVGDKTGSGGYGTTNDIAVIWPKDRAPLILVTYFTQPQPKAESRRDVLASAAKIVTD | O=CN1C[C@@H](CC[C@H]1C(=O)NO[C@@H]1C[NH2+]CC1)[NH2+]OS(=O)(=O)O | 0.011 | 7.958607 | O=CN1C[C@H]([NH2+]OS(=O)(=O)O)CC[C@H]1C(=O)NO[C@H]1CC[NH2+]C1 | 0.931207 |
NIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLADKSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETTIDGEELVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNK | Fc1ccc(c(c1)[C@@H]1CN([C@@H](C1)c1ccccc1)C(=O)N(C)C)F | 0.038 | 7.420217 | CN(C)C(=O)N1C[C@@H](c2cc(F)ccc2F)C[C@H]1c1ccccc1 | 0.586056 |
SAEGYQYRALYDYKKEREEDIDLHLGDILTVNKGSLVALGFSDGQEARPEEIGWLNGYNETTGERGDFPGTYVEYIGRKKI | OC[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCC[NH3+])[NH3+])CCCNC(=N)N)CC(C)C)CC(C)C | 40 | 4.39794 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O | -1.351462 |
MGSTNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPT | [NH3+]CCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]([NH3+])C)CCCCNC(=O)CC)C)C)C | 380 | 3.420216 | CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)O | -1.97826 |
QNEVDQILSEFHLQEEDLHVLMCRMQAEMERGLHLETNEEASVKMLPTYVRSTPDGSEVGDFLALDLGGTNFRVMLVKVGEDLEGQWKVETKHKMYSIPVDAMTGTAEMLFDYIAECISDYLDQQNMKHKKLPLGFTFSFPVRNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHHCEVGLIVGTGCNACYMEEMSNVELVEGEEGRMCVNTEWGAFGDTGELEDFRLEYDRVVDEASLNPGQQLYEKMIGGKYMGELVRLVLIKMVNENLLFGGESSEKLKTRGAFETQFVSQIEADTSDFKQTLNILRTLGVQATIGDCHAVRLACESVSTRAAIMCSAGLAGILNRMRQSRREELLRITVGVDGSVYKLHPSFKDKFHATVLKLTSGCEITFIQSEEGSGRGAALISAVAYKMAV | OCC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 0.095 | 7.022276 | O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O | 0.330945 |
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKECDRKFRVKIRGIDIPVLTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVQLLYYVNLLLIDHRFLLRRGEYVLHMWQISGSFNADKLTSATNPDKENSMSISILLDNRAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHIKERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHL | N#CCn1ncc(c1)N1Cc2c(C1=O)ccc(n2)c1cnc(c(c1)OC)OC | 0.003 | 8.522879 | COc1cc(-c2ccc3c(n2)CN(c2cnn(CC#N)c2)C3=O)cnc1OC | 1.292949 |
YFQGAMGSKPAYSFHVTQMQPVPFPPDALIGPGIPRHARQINTLNHGEVVCAVTISNPTRHVYTGGKGCVKVWDISSPVSQLDCLNRDNYIRSCKLLPDGCTLIVGGEASTLSIWDLPRIKAELTSSAPACYALAISPDSKVCFSCCSDGNIAVWDLHNQTLVRQFQGHTDGASCIDISNDGTKLWTGGLDNTVRSWDLREGRQLQQHDFTSQIFSLGYCPTGEWLAVGMESSNVEVLHVNKPDKYQLHLHESCVLSLKFAYCGKWFVSTGKDNLLNAWRTPYGASIFQSKESSSVLSCDISVDDKYIVTGSGDKKATVYEVIY | NC(=N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)[NH3+])Cc2cn(c3c2cccc3)CCCC[C@@]2(N(C1=O)CCC2)C(=O)N[C@H](C(=O)O)CC1=c2ccccc2=NC1 | 0.0247 | 7.607303 | N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc2ccccc2)Cc2cn(c3ccccc23)CCCC[C@@]2(C(=O)N[C@@H](CC3=c4ccccc4=NC3)C(=O)O)CCCN2C1=O | 0.705993 |
RSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQASGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWETLSFTVVS | C[NH+](CCCN1c2ccccc2CCc2c1cccc2)C | 582 | 3.235077 | C[NH+](C)CCCN1c2ccccc2CCc2ccccc21 | -2.096949 |
QRMFEIDYSRDSFLKDGQPFRYISGSIHYSRVPRFYWKDRLLKMKMAGLNAIQTYVPWNFHEPWPGQYQFSEDHDVEYFLRLAHELGLLVILRPGPYICAEWEMGGLPAWLLEKESILLRSSDPDYLAAVDKWLGVLLPKMKPLLYQNGGPVITVQVENEYGSYFACDFDYLRFLQKRFRHHLGDDVVLFTTDGAHKTFLKCGALQGLYTTVDFGTGSNITDAFLSQRKCEPKGPLINSEFYTGWLDHWGQPHSTIKTEAVASSLYDILARGASVNLYMFIGGTNFAYWNGANSPYAAQPTSYDYDAPLSEAGDLTEKYFALRNIIQKFEKVPEGPIPPSTPKFAYGKVTLEKLKTVGAALDILCPSGPIKSLYPLTFIQVKQHYGFVLYRTTLPQDCSNPAPLSSPLNGVHDRAYVAVDGIPQGVLERNNVITLNITGKAGATLDLLVENMGRVNYGAYINDFKGLVSNLTLSSNILTDWTIFPLDTEDAVRSHLGGWGHRNYTLPAFYMGNFSIPSGIPDLPQDTFIQFPGWTKGQVWINGFNLGRYWPARGPQLTLFVPQHILMTSAPNTITVLELEWAPCSSDDPELCAVTFVDRPVIGSS | OC[C@H]1[NH2+]C[C@@H]([C@H]([C@H]1O)O)O | 90 | 4.045757 | OC[C@H]1[NH2+]C[C@H](O)[C@@H](O)[C@H]1O | -1.577239 |
EKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWP | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 200 | 3.69897 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.799557 |
SPDSYRSPLASRYASPEMCFVFSDRYKFRTWRQLWLWLAEAEQTLGLPITDEQIQEMKSNLENIDFKMAAEEEKRLRHDVMAHVHTFGHCCPKAAGIIHLGATSCYVGDNTDLIILRNALDLLLPKLARVISRLADFAKERASLPTLGFTHFQPAQLTTVGKRCCLWIQDLCMDLQNLKRVRDDLRFRGVKGTTGTQASFLQLFEGDDHKVEQLDKMVTEKAGFKRAFIITGQTYTRKVDIEVLSVLASLGASVHKICTDIRLLANLKEMEEPFEKQQIGKRNPMRSERCCSLARHLMTLVMDPLQTASVQWFERTLDDSANRRICLAEAFLTADTILNTLQNISEGLVVYPKVIERRIRQELPFMATENIIMAMVKAGGSRQDCHEKIRVLSQQAASVVKQEGGDNDLIERIQADAYFSPIHSQLDHLLDPSSFTGRASQQVQRFLEEEVYPLLKPYESVMKVKA | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O | 25 | 4.60206 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.220605 |
MKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGGESFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGK | N=C1NC(=O)C2=N[C@@H](CN(C2=N1)C)CC(O)(C)C | 215 | 3.667562 | CN1C[C@@H](CC(C)(C)O)N=C2C(=O)NC(=N)N=C21 | -1.819692 |
TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN | [NH3+]CCC[N@@H+]1CC[N@H+](CC1)CCCNC(=O)c1cc(O[C@@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)cc(c1)N(=O)=O | 320 | 3.49485 | [NH3+]CCC[NH+]1CC[NH+](CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc([N+](=O)[O-])c2)CC1 | -1.930414 |
RKCSLTGKWTNDLGSNMTIGAVNSKGEFTGTYTTAVTATSNEIKESPLHGTQNTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRLRT | O=C(NCCCCCC(=O)C1=C2C3=C4C1[Fe]1567234C2=C6C5=C1C72)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 | 0.018 | 7.744728 | O=C(CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)C1=C2C3=C4C1[Fe]2341567C2=C1C5C6=C27 | 0.794093 |
TPQNITDLCAEYHNTQIHTLNDKIFSYTESLAGKREMAIITFKNGATFQVEVPGSQHIDSQKKAIERMKDTLRIAYLTEAKVEKLCVWNNKTPHAIAAISMAN | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)NC(=O)C)O)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O | 2,190 | 2.659556 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O | -2.465903 |
HLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPRDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRS | OC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)C)CC(C)C)CC2=CN(C[NH+]2CCCCCCCCc2ccccc2)CCCCCNC(=O)[C@@H](NC1=O)[C@H](OP(=O)(O)O)C | 0.006 | 8.221848 | CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CC2=CN(CCCCCNC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC1=O)C[NH+]2CCCCCCCCc1ccccc1 | 1.099965 |
HMNFKMEHQNKRSPLHAAAEAGHVDICHMLVQAGANIDTCSEDQRTPLMEAAENNHLEAVKYLIKAGALVDPKDAEGSTCLHLAAKKGHYEVVQYLLSNGQMDVNCQDDGGWTPMIWATEYKHVDLVKLLLSKGSDINIRDNEENICLHWAAFSGCVDIAEILLAAKCDLHAVNIHGDSPLHIAARENRYDCVVLFLSRDSDVTLKNKEGETPLQCASLNSQVWSALQMSKALQDS | OC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)[C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)CCCC[NH+](C)C | 7 | 5.154902 | C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH+](C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)[C@@H](C)O | -0.866189 |
RGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNIP | N=C1SC[C@H]2[C@@](N1)(CO[C@H](C2)c1cnn(c1)C)c1ccc(cc1F)F | 0.052 | 7.283997 | Cn1cc([C@H]2C[C@H]3CSC(=N)N[C@@]3(c3ccc(F)cc3F)CO2)cn1 | 0.498728 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCC(=O)O)C)C)O)CC(C)C)CC(=O)N)C(C)C)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)[NH3+])CC1=CN=C2[C@H]1C=CC=C2 | 0.00003 | 10.522879 | CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=C2C=CC=C[C@@H]12)NC(=O)[C@@H]([NH3+])CC1=CN=C2C=CC=C[C@H]12)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | 2.575107 |
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | O[C@H]([C@H]1CO[C@H]([C@@H]([NH2+]1)C)OCC(C)(C)C)[C@H](Cc1cc(F)cc(c1)F)NC(=O)C | 0.079 | 7.102373 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CO[C@@H](OCC(C)(C)C)[C@H](C)[NH2+]1 | 0.382293 |
RKEAVIIMNVAAHHGSELNGELLLNSIQQAGFIFGDMNIYHRHLSPDGSGPALFSLANMVKPGTFDPEMKDFTTPGVTIFMQVPSYGDELQNFKLMLQSAQHIADEVGGVVLDDQRRMMTPQKLREYQDIIREVKDANA | [NH3+]CC[NH+]1CCN(CC1)c1nccc(c1)c1ccnc(n1)Nc1ccc(c(c1)Cl)C | 12 | 4.920819 | Cc1ccc(Nc2nccc(-c3ccnc(N4CC[NH+](CC[NH3+])CC4)c3)n2)cc1Cl | -1.016255 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKIRLPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPH | COC1CCN(CC1)c1nccc(n1)Nc1ncc2c(c1)n(cc2)C1CCCC1 | 0.093 | 7.031517 | COC1CCN(c2nccc(Nc3cc4c(ccn4C4CCCC4)cn3)n2)CC1 | 0.336869 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | OB(CNS(=O)(=O)c1ccc(cc1Cl)c1nnn[nH]1)O | 0.0002 | 9.69897 | O=S(=O)(NCB(O)O)c1ccc(-c2nnn[nH]2)cc1Cl | 2.046916 |
MPTSSGSEGNVKLCSLEEAQRIWKQKSAEIYPIMDKSSRTRLALIICNEEFDSIPRRTGAEVDITGMTMLLQNLGYSVDVKKNLTASDMTTELEAFAHRPEHKTSDSTFLVFMSHGIREGICGKKHSEQVPDILQLNAIFNMLNTKNCPSLKDKPKVIIIQACRGDSPGVVWFKD | O=C[C@@H](NC(=O)c1ccc(nc1)CNC(=O)c1ccc(cc1)Nc1cnc2c(n1)cccc2)CC(=O)O | 0.005 | 8.30103 | O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1 | 1.150727 |
ASVGFKAGVKDYKLTYYTPEYETLDTDILAAFRVSPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTNLDRYKGRCYHIEPVAGEENQYICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPVAYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEALYKAQAETGEIKGHYLNATAGTCEDMMKRAVFARELGVPIVMHDYLTGGFTANTTLSHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHIHSGTVVGKLEGERDITLGFVDLLRDDYTEKDRSRGIYFTQSWVSTPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNTIIREATKWSPELAAACEVWKEIKFEFPAMDTV | O[C@@H]([C@@H]([C@@](C(=O)O)(COP(=O)(O)O)O)O)COP(=O)(O)O | 0 | 12.721247 | O=C(O)[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@H](O)COP(=O)(O)O | 3.984434 |
KQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHAN | Cc1cccc(c1)c1nnc(o1)Cn1c(nc2c1c(=O)n(C)c(=O)n2C)N(C)C | 0.07 | 7.154902 | Cc1cccc(-c2nnc(Cn3c(N(C)C)nc4c3c(=O)n(C)c(=O)n4C)o2)c1 | 0.415968 |
APQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ | OB([C@@H](NS(=O)(=O)Cc1ccccc1)Cc1cccc(c1)C(=O)O)O | 0.43 | 6.366531 | O=C(O)c1cccc(C[C@H](NS(=O)(=O)Cc2ccccc2)B(O)O)c1 | -0.089439 |
SPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKNKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR | CCOC(=O)C1=C(O)N(c2c([C@@H]1O)cccn2)O | 0.11 | 6.958607 | CCOC(=O)C1=C(O)N(O)c2ncccc2[C@@H]1O | 0.290128 |
STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMKDKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKMMSKERLLALKRSMS | O=C1CCCCN1c1ccc2c(c1)n(C)c(=O)cc2C | 0.612 | 6.213249 | Cc1cc(=O)n(C)c2cc(N3CCCCC3=O)ccc12 | -0.187706 |
MSKLPQVKALYPYTAANDEELSFKVGDIITILEKDEGWWKGELNGQEGWIPNNYVKEIL | CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC1=NC=NC1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCC[NH3+])[NH3+])C)C | 1,800 | 2.744728 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | -2.411301 |
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHK | N#Cc1c(N)cccc1S(=O)(=O)c1cc(C)cc(c1)C | 0.007 | 8.154902 | Cc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1 | 1.057047 |
LPRPSGTYAGLPIADYGDAPPLSTKTMFWRTSPEKLPPGAWEPAYLGSKDERVDGPSLQQVMRDQLKPYSEPRGLLPPQEILDAVCDAIENRLENTLEPQKPWTFKKACESLDKNTSSGYPYHKQKSKDWTGSAFIGDLGDQATHANNMYEMGKSMRPIYTAALKDELVKPDKIYGKIKKRLLWGSDLGTMIRAARAFGPFCDALKETCIFNPIRVGMSMNEDGPFIFARHANFRYHMDADYTRWDSTQQRAILKRAGDIMVRLSPEPDLARVVMDDLLAPSLLDVGDYKIVVEEGLPSCPCTTQLNSLAHWILTLCAMVEVTRVDPDIVMQESEFSFYGDDEVVSTNLELDMVKYTMALRRYGLLPTRADKEEPLERRQTLQGISFLRRAIVGDQFGWYGRLDRASIDRQLLWTKGPNHQNPFETLPGHRPQLMALLGEAAMHGEKYYRTVASRVSKEAAVVPRHRSVLRWVRFG | O=C(Nc1cccc(c1)[C@]1(O)Nc2ccc(c3c2c(S(=O)(=O)O1)cc(c3)S(=O)(=O)O)S(=O)(=O)O)Nc1cccc(c1)C(=O)Nc1ccc(c2c1c(cc(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O | 0.2 | 6.69897 | O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc([C@]2(O)Nc3ccc(S(=O)(=O)O)c4cc(S(=O)(=O)O)cc(c34)S(=O)(=O)O2)c1 | 0.12368 |
EGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSA | COc1cccc(c1)S(=O)(=O)NCC[NH+](CC)CC | 7 | 5.154902 | CC[NH+](CC)CCNS(=O)(=O)c1cccc(OC)c1 | -0.866189 |
GPLGSMSQSNRELVVDFLSYKLSQKGYSWSQMAAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKEMQVLVSRIAAWMATYLNDHLEPWIQENGGWDTFVELYGNN | [NH3+]CCCC[C@@H](C(=O)N[C@H](CC(=O)NCC(=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)CCCNC(=N)N)CC(=O)N)Cc1ccccc1)C)CC(=O)O)CC(C)C)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]1C[NH2+]C[C@@H]1[NH3+])C)CCCNC(=N)N)CC(C)C | 0.002 | 8.69897 | CC(C)C[C@@H](CC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]1C[NH2+]C[C@@H]1[NH3+] | 1.405838 |
NVAHGLAWSYYIGYLRLILPGLQARIRMFNQLHNNMLSGAGSRRLYILFPLDCGVPDNLSVVDPNIRFRDMLPQNRVYSNSVYEILENGQPAGVCILEYATPLQTLFAMSQDAKAGFSREDRLEQAKLFCRTLEEILEDVPESRNNCRLIVYQEPTDGNSFSLSQEVLRHIRQEE | O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1nc(N)[nH]c2=O)O)O)n1cnc2c1nc(N)[nH]c2=O | 0.186 | 6.730487 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@@H]4[C@@H](CO[P@@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1 | 0.143885 |
HMSICTSEEWQGLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE | Cc1cc(C)n2c(n1)nc(n2)CCNc1ccc2c(n1)cccc2 | 0.294 | 6.531652 | Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1 | 0.016416 |
AMGSMERASLIQKAKLAEQAERYEDMAAFMKGAVEKGEELSCEERNLLSVAYKNVVGGQRAAWRVLSSIEQKSNGPEVREYREKVETELQGVCDTVLGLLDSHLIKEAGDAESRVFYLKMKGDYYRYLAEVATGDDKKRIIDSARSAYQEAMDISKKEMPPTNPIRLGLALNFSVFHYEIANSPEEAISLAKTTFDEAMADLHTLSEDSYKDSTLIMQLLRDNLTLWT | O=C(Nc1ccccc1Cl)COc1ccccc1P(=O)(O)O | 27 | 4.568636 | O=C(COc1ccccc1P(=O)(O)O)Nc1ccccc1Cl | -1.242032 |
THDVGIKPLNPDDFWRCTSGLPSLMKTPKIRLMPGPGLLAMPTTVDGCVRTPSLVINDLIYAYTSNLITRGCQDIGKSYQVLQIGIITVNSDLVPDLNPRISHTFNINDNRKSCSLALLNTDVYQLCSTPKVDERSDYASSGIEDIVLDIVNHDGSISTTRFKNNNISFDQPYAALYPSVGPGIYYKGKIIFLGYGGLEHPINENAICNTTGCPGKTQRDCNQASHSPWFSDRRMVNSIIVVDKGLNSIPKLKVWTISMRQNYWGSEGRLLLLGNKIYIYTRSTSWHSKLQLGIIDITDYSDIRIKWTWHNVLSRPGNNECPWGHSCPDGCITGVYTDAYPLNPTGSIVSSVILDSQKSRVNPVITYSTATERVNELAIRNKTLSAGYTTTSCITHYNKGYCFHIVEINHKSLDTFQPMLFKTEIPKSCS | COCc1nnn(c1)[C@H]1C=C(O[C@H]([C@@H]1NC(=O)C(C)C)[C@@H]([C@@H](CO)O)O)C(=O)O | 14.5 | 4.838632 | COCc1cn([C@H]2C=C(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(=O)C(C)C)nn1 | -1.068944 |
SMFVSKRRFILKTCGTTLLLKALVPLLKLARDYSGFDSIQSFFYSRKNFMKPSHQGYPHRNFQEEIEFLNAIFPNGAAYCMGRMNSDCWYLYTLDFPESQPDQTLEILMSELDPAVMDQFYMKDGVTAKDVTRESGIRDLIPGSVIDATMFNPCGYSMNGMKSDGTYWTIHITPEPEFSYVSFETNLSQTSYDDLIRKVVEVFKPGKFVTTLFVNQSSKCEGFKRLDCQSAMFNDYNFVFTSFAK | [NH3+]CCC[N@@H+](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(C)nc2c1ncnc2N)C | 70 | 4.154902 | Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[N@@H+](C)CCC[NH3+])[C@@H](O)[C@H]1O | -1.507268 |
Subsets and Splits