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 |
|---|---|---|---|---|---|
PQFSLWRRPVVTAHIEGQPVEVLLDTGADDSIVTGIELGPHYTPKIVGGIGGFINTKEYKNVKIEVLGKRIKGTIMTGDTPINIFGRNLLTALGMSLNL | COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)C)Cc1ccccc1)O | 0.0084 | 8.075721 | COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](C)[NH3+])C(C)C)C(C)C | 1.006286 |
DDKMDYDFKVKLSSERERVEDLFEYEGCKVGRGTYGHVYKAKRKDGKDDKDYALKQIEGTGISMSACREIALLRELKHPNVISLQKVFLSHADRKVWLLFDYAEHDLWHIIKFHRASVQLPRGMVKSLLYQILDGIHYLHANWVLHRDLKPANILVMGEGPERGRVKIADMGFARLFNSPLVTFWYRAPELLLGARHYTKAIDIWAIGCIFAELLTSEPIFHCRQPYHHDQLDRIFNVMGFPADKDWEDIKKMPEHSTLMKDFRRNTYTNCSLIKYMEKHKVKPDSKAFHLLQKLLTMDPIKRITSEQAMQDPYFLEDPLPTSDVFAGCQIPYPKREFL | C[NH+]([C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2([C@H]4CC[C@@H]2c2ccc4c(c2)cncc4)C)C=C3[C@H]([C@@H]1O)O)C | 0.000195 | 9.709966 | C[NH+](C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)CC[C@@H]42)C=C3[C@@H](O)[C@@H]1O | 2.053966 |
NRILPDSVDWREKGCVTEVKYQGSCGACWAFSAVGALEAQLKLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYIIDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYGREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCTQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMARNKGNHCGIASFPSYPEI | COc1ccc(cc1)NCCNC(=O)[C@@H](Nc1nc2c(o1)cccc2)CC1CCCCC1 | 0.029 | 7.537602 | COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1 | 0.661309 |
ADCGLRPLFEKKSLEDKTERELLESYID | CN(C(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)C1CCCCC1)C | 0.00114 | 8.943095 | CN(C)C(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1 | 1.562341 |
QRASRLKRELHMLATEPPPGITCWQDKDQMDDLRAQILGGANTPYEKGVFKLEVIIPERYPFEPPQIRFLTPIYHPNIDSAGRICLDVLKLPPKGAWRPSLNIATVLTSIQLLMSEPNPDDPLMADISSEFKYNKPAFLKNARQWTEKHARQ | [NH3+]Cc1nc2c(s1)cccc2 | 1,300 | 2.886057 | [NH3+]Cc1nc2ccccc2s1 | -2.320698 |
PMFIVNTNVPRASVPDGFLSELTQQLAQATGKPPQYIAVHVVPDQLMAFGGSSEPCALCSLHSIGKIGGAQNRSYSKLLCGLLAERLRISPDRVYINYYDMNAANVGWNNSTFA | COCCOc1ccc2c(c1)ccc(n2)c1nnn(c1)c1ccc(cc1)O | 0.65 | 6.187087 | COCCOc1ccc2nc(-c3cn(-c4ccc(O)cc4)nn3)ccc2c1 | -0.204478 |
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | COc1cccc(c1)S(=O)(=O)N(C[C@H]([C@@H](NC(=O)c1ccc(c(c1)O)O)Cc1ccccc1)O)Cc1cccs1 | 0.05 | 7.30103 | COc1cccc(S(=O)(=O)N(Cc2cccs2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc(O)c(O)c2)c1 | 0.509648 |
EKSVSVILLAGMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLSFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLAVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILS | ClC1=Nc2ncnn2C(=O)[C@H]1Cc1ccccc1 | 2 | 5.69897 | O=C1[C@@H](Cc2ccccc2)C(Cl)=Nc2ncnn21 | -0.517399 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGEQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | OCC[N+]1(CCCN2C(=O)[C@H]3[C@@H](C2=O)[C@H]2[N@@H+]([C@H]3c3noc(c3)c3ccc(s3)Cl)CCC2)CCCC1 | 0.002 | 8.69897 | O=C1[C@H]2[C@@H](C(=O)N1CCC[N+]1(CCO)CCCC1)[C@@H]1CCC[N@@H+]1[C@H]2c1cc(-c2ccc(Cl)s2)on1 | 1.405838 |
MKVEKEIKTNQDIDVVMTIFSDPAFTIPQIFPGIASIKCIEPEIFEAEGKFLAFSYKVKGRVYKGVDEVRIIYDSDRGNGILYIRKKDNNTLQIILEHDNKLTAFLGKPYVSSNLDRLAENIDEIIRLERIKRKI | CCCCCCCCCCCCCC(=O)O | 0.48 | 6.318759 | CCCCCCCCCCCCCC(=O)O | -0.120065 |
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | Clc1cccc(c1)C(=O)[C@H]1C[NH2+]C[C@@H]1c1ccc2c(c1)nc[nH]c2=O | 1.5 | 5.823909 | O=C(c1cccc(Cl)c1)[C@H]1C[NH2+]C[C@@H]1c1ccc2c(=O)[nH]cnc2c1 | -0.437303 |
RRVVAHMPGDIIIGALFSVHHQPTVDKVHERKCGAVREQYGIQRVEAMLHTLERINSDPTLLPNITLGCEIRDSCWHSAVALEQSIEFIRDKPIVGVIGPGSSSVAIQVQNLLQLFNIPQIAYSATSMDLSDKTLFKYFMRVVPSDAQQARAMVDIVKRYNWTYVSAVHTEGNYGESGMEAFKDMSAKEGISIAHSYKIYSNAGEQSFDKLLKKLTSHLPKARVVACFCEGMTVRGLLMAMRRLGLAGEFLLLGSDGWADRYDVTDGYQREAVGGITIKLQSPDVKWFDDYYLKLRPETNHRNPWFQEFWQHRFQCRLEGNKTCNSSLTLKTHHVQDSKMGFVINAIYSMAYGLHNMQMSLCPGYAGLCDAMKPIDGRKLLESLMKTNFTGVSGDTILFDENGDSPGRYEIMNFKEMGKDYFDYINVGSWDNGELKMD | OC(=O)CC[C@@H](C(=O)O)[NH3+] | 1.16 | 5.935542 | [NH3+][C@@H](CCC(=O)O)C(=O)O | -0.365738 |
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)c1[nH]c(c(c1CC)C(=O)CO)C)O)CC | 7.9 | 5.102373 | CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(=O)CO | -0.899865 |
SKYMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHKVLLETRRDL | CCC(Cc1ccn2c1[nH]c(=O)c1c2cccc1Cl)CC | 0.17 | 6.769551 | CCC(CC)Cc1ccn2c1[nH]c(=O)c1c(Cl)cccc12 | 0.168928 |
EQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV | C[N+](=c1ccn(cc1)Cc1ccc(cc1)c1ccccc1)C | 0.62 | 6.207608 | C[N+](C)=c1ccn(Cc2ccc(-c3ccccc3)cc2)cc1 | -0.191322 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)[NH3+] | 0.18 | 6.744728 | CC[C@@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 | 0.153014 |
ASEVPQVVSLDPTSIPIEYNTPIHDIKVQVYDIKGGCNVEEGLTIFLVNNPGKENGPVKISSKVNDKQVSEFLKDENMEKFNVKLGTSKHFYMFNDNKNSVAVGYVGCGSVADLSEADMKRVVLSLVTMLHDNKLSKLTVVFEINVDKNLFRFFLETLFYEYMTDERFKSTDKNVNMEYIKHLGVYINNADTYKEEVEKARVYYFGTYYASQLIAAPSNYCNPVSLSNAAVELAQKLNLEYKILGVKELEELKMGAYLSVGKGSMYPNKFIHLTYKSKGDVKKKIALVGKGITFDSGGYNLKAAPGSMIDLMKFDMSGCAAVLGCAYCVGTLKPENVEIHFLSAVCENMVSKNSYRPGDIITASNGKTIEVGNTDAEGRLTLADALVYAEKLGVDYIVDIATLTGAMLYSLGTSYAGVFGNNEELINKILQSSKTSNEPVWWLPIINEYRATLNSKYADINQISSSVKASSIVASLFLKEFVQNTAWAHIDIAGVSWNFKARKPKGFGVRLLTEFVLND | [NH3+][C@H](P(=O)(O)O)c1ccc(cc1)n1cccn1 | 0.011 | 7.958607 | [NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)(O)O | 0.931207 |
AMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTLGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK | O=C(c1cccc(c1O)O)NCCCCCNC(=O)c1cccc(c1O)O | 0.022 | 7.657578 | O=C(NCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O | 0.738223 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Clc1ccc(cc1)CN(C(=O)C1=C(O)C=C2C(=C(N=N2)Cc2cccc(c2)C)C1)C | 1.24 | 5.906579 | Cc1cccc(CC2=C3CC(C(=O)N(C)Cc4ccc(Cl)cc4)=C(O)C=C3N=N2)c1 | -0.384306 |
EPLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHSLS | N#Cc1ccc(cc1)Cc1cc(O)n2c(n1)c(cn2)C(=O)Nc1ccc(cc1)F | 0.0011 | 8.958608 | N#Cc1ccc(Cc2cc(O)n3ncc(C(=O)Nc4ccc(F)cc4)c3n2)cc1 | 1.572286 |
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT | NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N1CCCCCC1 | 0.108 | 6.966576 | N=C(N)NC(=O)c1nc(-c2cncnc2)c(N2CCCCCC2)nc1N | 0.295237 |
AKEIDVSYVKIEEVIGAGEFGEVCRGRLKAPGKKESCVAIKTLERQRREFLSEASIMGQFEHPNIIRLEGVVTNSMPVMILTEFMENGALDSFLRLNDGQFTVIQLVGMLRGIASGMRYLAEMSYVHRDLAARNILVNSNLVCKVSDFGLSRFIPIRWTAPEAIAFRKFTSASDVWSYGIVMWEVMSFGERPYWDMSNQDVINAIEQDYRLPPPPDCPTSLHQLMLDCWQKDRNARPRFPQIVSALDKMIRNPASLKIVAR | Cc1ccc(cc1Nc1nc(nc2c1cnn2C)c1cccnc1)C(=O)Nc1cccc(c1)C(F)(F)F | 0.006 | 8.221848 | Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C | 1.099965 |
KCMEALGMESGEIHSDQITASSQYSTNWSAERSRLNYPENGWTPGEDSYREWIQVDLGLLRFVTAVGTQGAISKETKKKYYVKTYKIDVSSNGEDWITIKEGNKPVLFQGNTNPTDVVVAVFPKPLITRFVRIKPATWETGISMRFEVYGCKIT | OC(=O)[C@@H](NC(=O)c1ccccc1)CCCNC(=N)N | 24 | 4.619789 | N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O | -1.209239 |
LQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVKVLKELLSGKMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERGTYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMNTYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDRDLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCPTEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWNFPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDTWQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKNYDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVERNESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQKFNAHLDATTDYMPHKMLPLQVKANRVLISPEIELDAIYPGENIQINSAGLQKAPVKFVRFFVLTIEK | OC[C@H]1O/C(=N\O)/[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 24 | 4.619789 | CC(=O)N[C@H]1/C(=N/O)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.209239 |
SVVEEHGQLSISNGELVNERGEQVQLKGMSSHGLQWYGQFVNYESMKWLRDDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDIYVIIDWHILSDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKPYAEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFHFYAGTHGQNLRDQVDYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMDERNLSWANWSLTHKDESSAALMPGANPTGGWTEAELSPSGTFVREKIRES | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)C[NH2+]O[C@@H]2CO)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O | 0.52 | 6.283997 | OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)C[NH2+]O[C@@H]3CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | -0.142351 |
GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG | CC(C[C@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccccc1)C | 0.025 | 7.60206 | CC(C)C[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O | 0.702632 |
GGSSAKVRLKKLEQLLLDGPWRNESALSVETLLDVLVCLYTECSHSALRRDKYVAEFLEWAKPFTQLVKEMQLHREDFEIIKVIGRGAFGEVAVVKMKNTERIYAMKILNKWEMLKRAETACFREERDVLVNGDCQWITALHYAFQDENHLYLVMDYYVGGDLLTLLSKFEDKLPEDMARFYIGEMVLAIDSIHQLHYVHRDIKPDNVLLDVNGHIRLADFGSCLKMNDDGTVVAVGTPDYISPEILQAMEDGKYGPECDWWSLGVCMYEMLYGETPFYAESLVETYGKIMNHEERFQFPSHVTDVSEEAKDLIQRLICSRERRLGQNGIEDFKKHAFFEGLNWENIRNLEAPYIPDVSSPSDTSNFDVILPPHTGFSGLHLPFIGFTFTTESCFSDRGSLKS | O=C(c1nn(cc1Cl)C1CC[NH2+]CC1)NC1=CN=N[C@H]1c1ccccn1 | 0.004 | 8.39794 | O=C(NC1=CN=N[C@H]1c1ccccn1)c1nn(C2CC[NH2+]CC2)cc1Cl | 1.212854 |
MVRERTFIAVKPDGVQRGLIGEIIKRFEAKGFKLAGMKYIQASEDLLKQHYIDLADKPFYPGLCKYMSSGPVVAMCWEGTGVVKTARVMMGETRPADSKPGTIRGDFCIEVGRNIIHGSDSVESANKEIALWFKPEELVSWTQTNESWIYE | O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cnc2c1ncnc2N | 14.6 | 4.835647 | Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)O1 | -1.070857 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | COCCNS(=O)(=O)c1ccc(cc1)Nc1nccc(n1)c1sc(=O)n(c1C)C | 0.00011 | 9.958608 | COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3sc(=O)n(C)c3C)n2)cc1 | 2.213365 |
GGTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVG | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O | 47 | 4.327902 | O=c1ccn([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 | -1.396362 |
IIGGTESKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGVAQGIVSYGRSDAKPPAVFTRISHYRPWINQILQAN | CC[C@H](c1ccc(c(c1)N)C(=O)O)NC(=O)N1C/C(=N/Oc2ccccc2)/NC[C@H](C1=O)Cc1cc(Cl)ccc1OC | 0.021 | 7.677781 | CC[C@@H](NC(=O)N1C/C(=N/Oc2ccccc2)NC[C@@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)O)c(N)c1 | 0.751175 |
DVVLTQTPLSLPVRLGDQASISCRSSQSLLHSDGNTYLHWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYFCSQTTHVPTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNR | OC[C@H]1O[C@@H](OC)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](C)[C@@H]([C@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)NC(=O)C | 0.59 | 6.229148 | CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@H]2C[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](C)O2)[C@H]1NC(C)=O | -0.177513 |
PQITLWKRPLVSIKVGGQIKEALLDTGADDTVIEEIALPGRWKPKMIGGIGGFIKVRQYDQIIIEICGKKAIGTVLVGPTPVNIIGRNMLTQLGCTLNF | O[C@H](C[N@@H+]1CC[N@H+](C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1 | 0.0033 | 8.481486 | CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CC[N@H+]1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O | 1.266413 |
MTIEELKTRLHTEQSVCKTETGIDQQKANDVIEGNIDVEDKKVQLYCECILKNFNILDKNNVFKPQGIKAVMELLIDENSVKQLVSDCSTISEENPHLKASKLVQCVSKYKTMKSVDFL | C=CCc1ccc(c(c1)OC)O | 0.28 | 6.552842 | C=CCc1ccc(O)c(OC)c1 | 0.03 |
GAYVLDDSDGLGREFDGIGAVSGGGATSRLLVNYPEPYRSEILDYLFKPNFGASLHILKVEIGGDGQTTDGTEPSHMHYELDENYFRGYEWWLMKEAKKRNPDIILMGLPWSFPGWLGKGFSWPYVNLQLTAYYVVRWILGAKHYHDLDIDYIGIWNERPFDANYIKELRKMLDYQGLQRVRIIASDNLWEPISSSLLLDQELWKVVDVIGAHYPGTYTVWNAKMSGKKLWSSEDFSTINSNVGAGCWSRILNQNYINGNMTSTIAWNLVASYYEELPYGRSGLMTAQEPWSGHYVVASPIWVSAHTTQFTQPGWYYLKTVGHLEKGGSYVALTDGLGNLTIIIETMSHQHSMCIRPYLPYYNVSHQLATFTLKGSLREIQELQVWYTKLGQRLHFKQLDTLWLLDGSGSFTLELEEDEIFTLTTLTTGRKGSYPPPPSSKPFPTNYKDDFNVEYPLFSEAPNFADQTGVFEYYMNNEDREHRFTLRQVLNQRPITWAADASSTISVIGDHHWTNMTVQCDVYIETPRSGGVFIAGRVNKGGILIRSATGVFFWIFANGSYRVTADLGGWITYASGHADVTAKRWYTLTLGIKGYFAFGMLNGTILWKNVRVKYPGHGWAAIGTHTFEFAQFDNFRVEAAR | OC[C@H]1[NH2+][NH2+]C[C@H]([C@H]1O)O | 0.63 | 6.200659 | OC[C@H]1[NH2+][NH2+]C[C@@H](O)[C@H]1O | -0.195776 |
XMENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | 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 | 0.254 | 6.595166 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.057134 |
RDCRVSSFRVKENFDKARFAGTWYAMAKKDPEGLFLQDNIVAEFSVDENGHMSATAKGRVRLLNNWDVCADMVGTFTDTEDPAKFKMKYWGVASFLQKGNDDHWIIDTDYETFAVQYSCRLLNLDGTCADSYSFVFARDPSGFSPEVQKIVRQRQEELCLARQYRLIPHNGYCD | CCNC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C | 0.008 | 8.09691 | CCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C | 1.01987 |
DENASAAEQVNKTIIGIDPGSGIMSLTDKAMKDYDLNDWTLISASSAAMTATLKKSYDRKKPIIITGWTPHWMFSRYKLKYLDDPKQSYGSAEEIHTITRKGFSKEQPNAAKLLSQFKWTQDEMGEIMIKVEEGEKPAKVAAEYVNKHKDQIAEWTKGVQKVKGDKINLAYVAWDSEIASTNVIGKVLEDLGYEVTLTQVEAGPMWTAIATGSADASLSAWLPNTHKAYAAKYKGKYDDIGTSMTGVKMGLVVPQYMKNVNSIEDLKK | OC(=O)C[N+](C)(C)C | 17 | 4.769551 | C[N+](C)(C)CC(=O)O | -1.11323 |
KESAAAKFERQHMDSGNSPSSSSNYCNLMMCCRKMTQGKCKPVNTFVHESLADVKAVCSQKKVTCKNGQTNCYQSKSTMRITDCRETGSSKYPNCAYKTTQVEKHIIVACGGKPSVPVHFDASV | OC[C@H]1O[C@H]([C@H]([C@@H]1OP(=O)(O)O)O)n1ccc(=O)[nH]c1=O | 63.200001 | 4.199283 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(=O)[nH]1 | -1.478817 |
GEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELTSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYDMDDVVDADEYLIP | COC1(CCN(CC1)c1nccc(n1)Nc1ncc2c(c1)n(C(C)C)c(n2)C)CC[NH3+] | 0.028 | 7.552842 | COC1(CC[NH3+])CCN(c2nccc(Nc3cc4c(cn3)nc(C)n4C(C)C)n2)CC1 | 0.671079 |
MDVFLMIRRHKTTIFTDAKESSTVFELKRIVEGILKRPPDEQRLYKDDQLLDDGKTLGECGFTSQTARPQAPATVGLAFRADDTFEALIEPFSSPPELPDVMK | O[C@@H]1C[C@H](N(C1)C(=O)CC(C)(C)C)C(=O)NCc1ccc(cc1)c1scnc1C | 3.27 | 5.485452 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)CC(C)(C)C)cc1 | -0.654281 |
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | O=C([C@@H](c1ccccc1)NC(=O)c1cccc(c1)C(=N)N)N1CC[C@H](CC1)C(=O)c1ccccc1 | 0.98 | 6.008774 | N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1 | -0.31879 |
PQITLWKRPLVTVKIGGQLKEALLDTGADDTVLEDINLPGKWKPKMIGGIGGFIKVRQYDQILIEICGKKAIGTVLVGPTPVNIIGRNMLTQIGCTLNF | CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C | 0.000011 | 10.962573 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(N)cc1 | 2.856986 |
SDQLLIRPLGAGQEVGRSCIILEFKGRKIMLDCGIHPGLEGMDALPYIDLIDPAEIDLLLISHFHLDHCGALPWFLQKTSFKGRTFMTHATKAIYRWLLSDYVKVSNISADDMLYTETDLEESMDKIETINFHEVKEVAGIKFWCYHAGHVLGAAMFMIEIAGVKLLYTGDFSRQEDRHLMAAEIPNIKPDILIIESTYGTHIHEKREEREARFCNTVHDIVNRGGRGLIPVFALGRAQELLLILDEYWQNHPELHDIPIYYASSLAKKCMAVYQTYVNAMNDKIRKQININNPFVFKHISNLKSMDHFDDIGPSVVMASPGMMQSGLSRELFESWCTDKRNGVIIAGYCVEGTLAKHIMSEPEEITTMSGQKLPLKMSVDYISFSAHTDYQQTSEFIRALKPPHVILVHGEQNEMARLKAALIREYEDNDEVHIEVHNPRNTEAVTLNFR | C[N@@H+]1CC[N@H+](CC1)CCOc1c(Cl)cc(c(c1Cl)O)C(=O)N[C@H](C(=O)O)Cc1ccccc1 | 0.37 | 6.431798 | C[NH+]1CC[NH+](CCOc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2Cl)CC1 | -0.047598 |
GESLELGIEFTTTEEIEVPEKLIDQVIGQEHAVEVIKTAANQKRHVLLIGEPGTGKSMLGQAMAELLPTETLEDILVFPNPEDENMPRIKTVPACQGRRIVEKYREKAKSQESVLVPKLLVDNCGRTKAPFIDATGAHAGALLGDVRHDPFLGTPAHERVEPGMIHRAHKGVLFIDEIATLSLKMQQSLLTAMQEKKFPITGQSEMSSGAMVRTEPVPCDFVLVAAGNLDTVDKMHPALRSRIRGYGYEVYMRTTMPDTIENRRKLVQFVAQEVKRDGKIPHFTKEAVEEIVREAQKRAGRKGHLTLRLRDLGGIVRAAGDIAVKKGKKYVEREDVIEAVKMAKPLEKQLADWYIERKKEYQVIKTEGSEIGRVNGLAVIGEQSGIVLPIEAVVAPAASKEEGKIIVTGKLGEIAKEAVQNVSAIIKRYKGEDISRYDIHVQFLQTYEGVEGDAASISVATAVISALEGIPIRQDVAMTGSLSVRGEVLPIGGATPAIEAAIEAGIKMVIIPKSNEKDVFLSKDKAEKIQIFPVETIDEVLEIALEESEKKRELLRRIRETLPLSL | O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.4 | 6.39794 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.069304 |
KTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECG | OC(=O)[C@H]1[NH2+]CCc2c1o[nH]c2=O | 0.348 | 6.458421 | O=C(O)[C@H]1[NH2+]CCc2c1o[nH]c2=O | -0.030531 |
RKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG | CCC(=O)N1CCOc2c(C1)cc(cc2C(=O)N[C@H]1CCC[N@H+](C1)C)c1cc(OC)cc(c1)OC | 0.134 | 6.872895 | CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCC[N@@H+](C)C2)C1 | 0.23518 |
IVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDIALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETVQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDACEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIKVID | Cc1cc(OCCNc2ccncc2)cc(c1)NS(=O)(=O)c1ccccc1 | 0.023 | 7.638272 | Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCNc2ccncc2)c1 | 0.725847 |
MDAATAVELLDAQPQVWHHFLGYINSMTLQCALELDIADVIHRHGHPIPLNQLAAALEIPQTKAPFLSRLMRMLVHLGYFTQVITKPVLPSYWLAPLSRLLLKQNPYNARSLTFCSVHEHLVDPWRQMSAWLRTGKEDGKDTPNAFAFAHEGKKVYEVCSEDANFSQLFSEGMAGDSWLFSRALVSKCRDAFEGLSSLVDVGGGTGNTSKVIAETFPNIHCTVFDLPHVVSGPKQTHPNLDYESGNMFTDEIPHADAVLFKWVLCDWPDEPVLKMLKQCKKALTKKGKLMIADHVLDHESCNDSNSMGTSLILDMLFMSFLEGSLRTEKQWAKLFAEAGFKDYKITPVGGLRVLIEVYP | OC/C=C/c1ccc(c(c1)OC)O | 5.26 | 5.279014 | COc1cc(/C=C/CO)ccc1O | -0.786624 |
KKCKYSFKCVNSLKEDHNQPLFGVQFNWHSKEGDPLVFATVGSNRVTLYECHSQGEIRLLQSYVDADADENFYTCAWTYDSNTSHPLLAVAGSRGIIRIINPITMQCIKHYVGHGNAINELKFHPRDPNLLLSVSKDHALRLWNIQTDTLVAIFGGVEGHRDEVLSADYDLLGEKIMSCDMDHSLKLWRINSKRMMNAIKESYDYNPNKTNRPFISQKIHFPDFSTRDIHRNYVDCVRWLGDLILSKSCENAIVCWKPGKMEDDIDKIKPSESNVTILGRFDYSQCDIWYMRFSMDFWQKMLALGNQVGKLYVWDLEVEDPHKAKCTTLTHHKCGAAIRQTSFSRDSSILIAVCDDASIWRWDRLR | CS(=O)(=O)c1ccc(cc1)c1cnc(n2c1nnc2)NCc1ccco1 | 0.014 | 7.853872 | CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1 | 0.864063 |
TETVGKFEFSRKDLIGHGAFAVVFKGRHRAAHDLEVAVKCINKKNLAKSQTLLGKEIKILKELKHENIVALYDFQEMANSVYLVMEYCNGGDLADYLHAMRTLSEDTIRLFLQQIAGAMRLLHSKGIIHRDLKPQNILLSNPAGRRANPNSIRVKIADFGFARYLQSNMMAATLCGSPMYMAPEVIMSQHYDGKADLWSIGTIVYQCLTGKAPFQASSPQDLRLFYEKNKTLVPTIPRETSAPLRQLLLALLQRNHKDRMDFDEFFHHPFLDAS | CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1c2ccc(c1)Nc1ncc(c(n1)NC1CCC1)C(F)(F)F | 0.0181 | 7.742321 | CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12 | 0.792551 |
HMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGYSGGDIYH | C[C@@H]1C[C@H](C)CN(C1)C(=O)c1cc(Br)ccc1N | 14 | 4.853872 | C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2N)C1 | -1.059173 |
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYF | CCCSCc1cc(N)cc2c1nc(N)[nH]c2=O | 7.7 | 5.113509 | CCCSCc1cc(N)cc2c(=O)[nH]c(N)nc12 | -0.892725 |
KDTIALVVSTLNNPFFVSLKDGAQKEADKLGYNLVVLDSQNNPAKELANVQDLTVRGTKILLINPTDSDAVGNAVKMANQANIPVITLDRQATKGEVVSHIASDNVLGGKIAGDYIAKKAGEGAKVIELQGTAATSAARERGEGFQQAVAAHKFNVLASQPADFDRIKGLNVMQNLLTAHPDVQAVFAQNDEMALGALRALQTAGKSDVMVVGFDGTPDGEKAVNDGKLAATIAQLPDQIGAKGVETADKVLKGEKVQAKYPVDLKLVVKQ | O[C@@H]1CO[C@H]([C@@H]([C@@H]1O)O)O | 0.15 | 6.823909 | O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O | 0.203776 |
PVYEHLLPVNGAWRQDVTNWLSEDVPSFDFGGYVVGSDLKEANLYCKQDGMLCGVPFAQEVFNQCELQVEWLFKEGSFLEPSKNDSGKIVVAKITGPAKNILLAERTALNILSRSSGIATASHKIISLARSTGYKGTIAGTRKTTPGLRRLEKYSMLVGGCDTHRYDLSSMVMLKDNHIWATGSITNAVKNARAVCGFAVKIEVECLSEDEATEAIEAGADVIMLDNHFLLECSGGLNLCDDIDIYSTSSIHQGTPVIDFSLKLA | OC(=O)c1ncccc1C(=O)O | 450 | 3.346787 | O=C(O)c1cccnc1C(=O)O | -2.025333 |
EVQLQQSGTVLARPGASVKMSCKASGYTFTNYWMHWIKQRPGQGLEWIGTIYPGNSDTTYSQKFKGKAKLTAVTSTSTAYMELSSLTNEDSAVYYCSRRNYGSSYAMDYWGQGTSVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRD | OC[C@H]1O[C@@H]2C[C@@H]1O[P@](=O)(O)OC[C@H]1O[C@@H](n3c(=O)nc([C@@H]4N2C(=O)NC(=O)[C@]4(C)O)c(C)c3)C[C@@H]1O | 0.22 | 6.657578 | Cc1cn2c(=O)nc1[C@@H]1N(C(=O)NC(=O)[C@]1(C)O)[C@H]1C[C@H](O[P@](=O)(O)OC[C@H]3O[C@@H]2C[C@@H]3O)[C@@H](CO)O1 | 0.097144 |
DVLMTQTPLSLPVSLGDQASISCRSSQTIVHSNGNTYLEWYLQKPGQSPKLLIYKVTNRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCFQGTHAPYTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNR | C1CCC(CC1)(c1ccccc1)[NH+]1CCCCC1 | 0.002 | 8.69897 | c1ccc(C2([NH+]3CCCCC3)CCCCC2)cc1 | 1.405838 |
MLIIGERINGMFGDIKRAIQERDPAPVQEWARRQEEGGARALDLNVGPAVQDKVSAMEWLVEVTQEVSNLTLCLDSTNIKAIEAGLKKCKNRAMINSTNAEREKVEKLFPLAVEHGAALIGLTMNKTGIPKDSDTRLAFAMELVAAADEFGLPMEDLYIDPLILPANVAQDHAPEVLKTLQQIKMLADPAPKTVLGLSAVSQNCQNRPLINRTFLAMAMACGLDAAIADACDEALIETAATAEILLNQTVYCDSFVKMFKTR | OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)[nH]c(n2)N | 33.200001 | 4.478862 | CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | -1.299585 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | OC(=O)C[NH2+][C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)C1CCCCC1 | 0.004 | 8.39794 | N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H]([NH2+]CC(=O)O)C2CCCCC2)cc1 | 1.212854 |
ASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGGGEKHKILHRLLQDS | CC(=CCN(C(=O)N([C@@H]1CC[C@H](CC1)c1ccncc1)C)c1cccc(c1)NC(=O)c1ccccc1)C | 0.43 | 6.366531 | CC(C)=CCN(C(=O)N(C)[C@H]1CC[C@H](c2ccncc2)CC1)c1cccc(NC(=O)c2ccccc2)c1 | -0.089439 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMK | ClC1=CC=C2C(=CC(=N2)S(=O)(=O)N[C@H]2CCN(C2=O)[C@H](C(=O)N2CCOCC2)C)C1 | 0.047 | 7.327902 | C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)C2=NC3=CC=C(Cl)CC3=C2)C1=O | 0.526875 |
GANKTVVVTTILESPYVMMKKNHEMLEGNERYEGYCVDLAAEIAKHCGFKYKLTIVGDGKYGARDADTKIWNGMVGELVYGKADIAIAPLTITLVREEVIDFSKPFMSLGISIMIKKGTPIESAEDLSKQTEIAYGTLDSGSTKEFFRRSKIAVFDKMWTYMRSAEPSVFVRTTAEGVARVRKSKGKYAYLLESTMNEYIEQRKPCDTMKVGGNLDSKGYGIATPKGSSLGNAVNLAVLKLNEQGLLDKLKNKWWYDKGECG | OC(=O)[C@H](CC1=CCCCc2c1c(=O)[nH]o2)[NH3+] | 0.185 | 6.732828 | [NH3+][C@@H](CC1=CCCCc2o[nH]c(=O)c21)C(=O)O | 0.145386 |
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | Nc1nn2c(n1)c1ccc(cc1nc2Cc1ccc2c(c1)OCO2)S(=O)(=O)N | 0.088 | 7.055517 | Nc1nc2c3ccc(S(N)(=O)=O)cc3nc(Cc3ccc4c(c3)OCO4)n2n1 | 0.352255 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | COCCCN1C[C@H]([NH2+]CC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N | 0.0032 | 8.49485 | CC[NH2+][C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 | 1.274981 |
SVAILQKRDHEGFGFVLRGAKAETPIEEFTPTPAFPALQYLESVDVEGVAWKAGLRTGDFLIEVNGVNVVKVGHKQVVGLIRQGGNRLVMKVVSVT | OC[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC(=O)N)CC(C)C | 9.1 | 5.040958 | CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)C(C)C | -0.939236 |
SKYSQDVLQLLYKNKPNYISGQSIAESLNISRTAVKKVIDQLKLEGCKIDSVNHKGHLLQQLPDIWYQGIIDQYTKSSALFDFSEVYDSIDSTQLAAKKSLVGNQSSFFILSDEQTKGRGRFNRHWSSSKGQGLWMSVVLRPNVAFSMISKFNLFIALGIRDAIQHFSQDEVKVKWPNDIYIDNGKVCGFLTEMVANNDGIEAIICGIGINLTQQLENFDESIRHRATSIQLHDKNKLDRYQFLERLLQEIEKRYNQFLTLPFSEIREEYIAASNIWNRTLLFTENDKQFKGQAIDLDYDGYLIVRDEAGESHRLISADIDF | O=C1N[C@@H]2[C@H](N1)[C@@H](SC2)CC/C=C/CO[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O | 0.03 | 7.522879 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC/C=C/CC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)[C@@H](O)[C@H]1O | 0.65187 |
DATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN | COCC(COC)O | 4 | 5.39794 | COCC(O)COC | -0.710383 |
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGVGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC[C@@]1(CCc2ccccc2)CC(=C(C(=O)O1)[C@@H](c1cccc(c1)NS(=O)(=O)c1ccc(cn1)C(F)(F)F)CC)O | 0.000608 | 9.216097 | CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1 | 1.737357 |
YNKIVSHLLVAEPEKIYAMPDPTVPDSDIKALTTLCDLADRELVVIIGWAKHIPGFSTLSLADQMSLLQSAWMEILILGVVYRSLSFEDELVYADDYIMDEDQSKLAGLLDLNNAILQLVKKYKSMKLEKEEFVTLKAIALANSDSMHIEDVEAVQKLQDVLHEALQDYEAGQHMEDPRRAGKMLMTLPLLRQTSTKAVQHFYNIKLEGKVPMHKLFLEMLEAK | ClC(C(c1ccc(cc1)O)c1ccc(cc1)O)(Cl)Cl | 0.1575 | 6.80272 | Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1 | 0.190192 |
GSHMVGQLSRGAIAAIMQKGDTNIKPILQVINIRPITTGNSPPRYRLLMSDGLNTLSSFMLATQLNPLVEEEQLSSNCVCQIHRFIVNTLKDGRRVVILMELEVLKSAEAVGVKIGNPVPYNE | OC(=O)c1cc(n(n1)c1ccc(c(c1)Cl)Cl)c1ccc(cc1)Cn1ccc2c(c1=S)ccc(c2)c1ccc(o1)C(=O)O | 0.54 | 6.267606 | O=C(O)c1cc(-c2ccc(Cn3ccc4cc(-c5ccc(C(=O)O)o5)ccc4c3=S)cc2)n(-c2ccc(Cl)c(Cl)c2)n1 | -0.152858 |
MLVKGNEILLKAHKEGYGVGAFNFVNFEMLNAIFEAGNEENSPLFIQASEGAIKYMGIDMAVGMVKIMCERYPHIPVALHLDHGTTFESCEKAVKAGFTSVMIDASHHAFEENLELTSKVVKMAHNAGVSVEAELGRLMGIAVLVNPKEAEQFVKESQVDYLAPAIGTSHGAFKFKGEPKLDFERLQEVKRLTNIPLVLHGASAIPDNVRKSYLDAGGDLKGSKGVPFEFLQESVKGGINKVNTDTDLRIAFIAEVRKVANEDKSQFDLRKFFSPAQLALKNVVKERMKLLGSANKI | ON(C(=O)COP(=O)(O)O)CCCOP(=O)(O)O | 0.013 | 7.886056 | O=C(COP(=O)(O)O)N(O)CCCOP(=O)(O)O | 0.884696 |
HHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | FC(S(=O)(=O)N)(F)F | 0.002 | 8.69897 | NS(=O)(=O)C(F)(F)F | 1.405838 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKTYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLDMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | Ic1ccc(c(c1)C(=O)O)NC(=O)C(=O)O | 14 | 4.853872 | O=C(O)C(=O)Nc1ccc(I)cc1C(=O)O | -1.059173 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFQVTFDDSQDKAVLKGGPLDGTYRLLQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDVGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTEGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLAECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK | O=C(Nc1ccc(cc1)S(=O)(=O)N)Nc1ccc(cc1)OCCCCNC(=O)C | 0.035 | 7.455932 | CC(=O)NCCCCOc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1 | 0.608952 |
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASF | Oc1ccc2c(c1)sc(n2)S(=O)(=O)N | 0.03 | 7.522879 | NS(=O)(=O)c1nc2ccc(O)cc2s1 | 0.65187 |
MSKKHTGYVGLKNQGATCYMNSLLQTLFFTNQLRKAVYMMPTEGDDSSKSVPLALQRVFYELQHSDKPVGTKKLTKSFGWETLDSFMQHDVQELCRVLLDNVENKMKGTCVEGTIPKLFRGKMVSYIQCKEVDYRSDRREDYYDIQLSIKGKKNIFESFVDYVAVEQLDGDNKYDAGEHGLQEAEKGVKFLTLPPVLHLQLMRFMYDPQTDQNIKINDRFEFPEQLPLDEFLQKTDPKDPANYILHAVLVHSGDNHGGHYVVYLNPKGDGKWCKFDDDVVSRCTKEEAIEHNYGGHDDLSVRHCTNAYMLVYIRESKLSEVLQAVTDHDIPQQLVERLQEEKRIEAQKRKERQEHH | O=C(N1CC[C@](CC1)(O)Cn1cnc2c(c1=O)scc2Br)C[C@H](c1ccccc1)C | 2.6 | 5.585027 | C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(Br)csc3c2=O)CC1)c1ccccc1 | -0.590446 |
IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT | C[NH+](Cc1nccn1c1ccc(c(c1)F)c1ccc2c(c1F)n(nc2C(=O)N)c1ccc2c(c1)c(N)no2)C | 0.0159 | 7.798603 | C[NH+](C)Cc1nccn1-c1ccc(-c2ccc3c(C(N)=O)nn(-c4ccc5onc(N)c5c4)c3c2F)c(F)c1 | 0.828631 |
ATFLGLSSKQEKALVRLDKYLNLGEIAVSLVATSIKVEGRQGYYQVSYKQPHQLYRALALLSAALRSGQDEVQIEEEAAYEDLAYMADCSRNAVLNLSSAKKMIEVLALMGYSTFELYMEDTYEIENQPYFGYFRGRYTVAELQEIEDYAADFDMSFVPCIQTLAHLSAFVKWGIKEVQELRDVEDILLIGEEKVYDLIEGMFQTMAHLHTRKINIGMDEAHLVGLGRYLIKHGFQNRSLLMCQHLERVLDIADKYGFNCQMWSDMFFKLMSADGQYDRDVEIPEETRVYLDRLKERVTLVYWDYYQDSEEKYNRNFQNHHKISQDIAFAGGAWKWIGFTPHNHFSRLVAIEANKACRKNQVKEVIVTGWGDNGGETSQFSVLPALQIWAELAYRNDLKKVSEHFLVSTGLDFDDFMKIDLANLLPDLPDNLSGINPNRYVLYQDVLCPLLEQHIRPEKDKQHFASSAQQLGEISKRAGEYAYIFETQAQLNALLALKISITSGIQKAYRNGDKEHLSALAEKDFPQLYQMVEDFSDQFSRQWQQENKIFGLDTIDIRFGGLLKRIKRAQERLEQFISGQIDCVEELEQEILPFNDFYKDQGLTATTANQWHLIATASTIYTT | OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@H]([C@@H]1O)O)C | 0.06 | 7.221849 | CC1=N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1 | 0.458886 |
MMGRGKLILIEGLDRTGKTTQCNILYKKLQPNCKLLKFPERSTRIGGLINEYLTDDSFQLSDQAIHLLFSANRWEIVDKIKKDLLEGKNIVMDRYVYSGVAYSAAKGTNGMDLDWCLQPDVGLLKPDLTLFLSTQDVDNNAEKSGFGDERYETVKFQEKVKQTFMKLLDKEIRKGDESITIVDVTNKGIQEVEALIWQIVEPVLSTHIDHDKFSFF | O[C@H]1C[C@@H](O[C@@H]1CO[P@](=O)(O[P@@](=O)(O[P@](=O)(O[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O | 0.135 | 6.869666 | Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O | 0.23311 |
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKTYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLDMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED | OC(=O)C(=O)Nc1cc2ccccc2cc1C(=O)O | 9.9 | 5.004365 | O=C(O)C(=O)Nc1cc2ccccc2cc1C(=O)O | -0.962696 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG | Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)[NH3+] | 0.18 | 6.744728 | [NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1 | 0.153014 |
MDLAPQMLRELQETNAALQDVRELLRQQVKEITFLKNTVMECDAC | CCCCCCCCCCCCCC(=O)O | 0.8 | 6.09691 | CCCCCCCCCCCCCC(=O)O | -0.262288 |
KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVILGGHRDSWVFGGIDPQSGAAVVHEIVRSFGTLKKEGWRPRRTILFASWDAEEFGLLGSTEWAEENSRLLQERGVAYINADSSIEGNYTLRVDCTPLMYSLVHNLTKELKSPDEGFEGKSLYESWTKKSPSPEFSGMPRISKLGSGNDFEVFFQRLGIASGRARYTKNWETNKFSGYPLYHSVYETYELVEKFYDPMFKYHLTVAQVRGGMVFELANSIVLPFDCRDYAVVLRKYADKIYSISMKHPQEMKTYSVSFDSLFSAVKNFTEIASKFSERLQDFSNPIVLRMMNDQLMFLERAFIDPLGLPDRPFYRHVIYAPSSHNKYAGESFPGIYDALFDIESKVDPSKAWGEVKRQIYVAAFTVQAAAETLSEVA | CSCC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCCCNC(=O)c1ccc(cc1)I | 0.023 | 7.638272 | CSCC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O | 0.725847 |
MKKHGILNSHLAKILADLGHTDKIVIADAGLPVPDGVLKIDLSLKPGLPAFQDTAAVLAEEMAVEKVIAAAEIKASNQENAKFLENLFSEQEIEYLSHEEFKLLTKDAKAVIRTGEFTPYANCILQAGVLF | O[C@@H]1CO[C@H]([C@@H]([C@@H]1O)O)O | 930 | 3.031517 | O[C@@H]1CO[C@@H](O)[C@H](O)[C@@H]1O | -2.227447 |
MNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | COc1nnc2n1nc(cc2)N1CCC(CC1)c1ccc(cc1)OCC[N@H+]1CCN(C(=O)[C@H]1C)C | 0.005 | 8.30103 | COc1nnc2ccc(N3CCC(c4ccc(OCC[N@H+]5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12 | 1.150727 |
LAEHLLKPLPADKQIETGPFLEAVSHLPPFFDCLGSPVFTPIKADISGNITKIKAVYDTNPAKFRTLQNILEVEKEMYGAEWPKVGATLALMWLKRGLRFIQVFLQSICDGERDENHPNLIRVNATKAYEMALKKYHGWIVQKIFQAALYAAPYKSDFLKALSQNVTEEECLEKIRLFLVNYTATIDVIYEMYTQMNAELNYKV | CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O | 0.25 | 6.60206 | CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC | 0.061553 |
PEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD | ONC(=O)C[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1 | 0.018 | 7.744728 | C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O | 0.794093 |
KWTYFGPDGENSWSKKYPSCGGLLQSPIDLHSDILQYDASLTPLEFQGYNLSANKQFLLTNNGHSVKLNLPSDMHIQGLQSRYSATQLHLHWGNPNDPHGSEHTVSGQHFAAELHIVHYNSDLYPDASTASNKSEGLAVLAVLIEMGSFNPSYDKIFSHLQHVKYKGQEAFVPGFNIEELLPERTAEYYRYRGSLTTPPCNPTVLWTVFRNPVQISQEQLLALETALYCTHMDDPSPREMINNFRQVQKFDERLVYTSFSQ | OCCNC(=O)c1cc(c(cc1NC1CCCCC1)Cl)S(=O)(=O)N | 0.024 | 7.619789 | NS(=O)(=O)c1cc(C(=O)NCCO)c(NC2CCCCC2)cc1Cl | 0.713997 |
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSLTKQSEEGVTFKSSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFA | CNC1=N[C@@H]2C(=N1)C(=c1c(=C2)c(=O)[nH]c(n1)N)CC[NH3+] | 0.055 | 7.259637 | CNC1=N[C@H]2C=c3c(nc(N)[nH]c3=O)=C(CC[NH3+])C2=N1 | 0.483112 |
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSTKQSEEGVTFKHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFA | O=c1[nH]cnc2c1C=C1N=C(N=C1C2)NCC[NH+]1CCOCC1 | 0.3692 | 6.432738 | O=c1[nH]cnc2c1C=C1N=C(NCC[NH+]3CCOCC3)N=C1C2 | -0.046996 |
TIHEFKKSAKTTLIKIDPALKIKTKKVNTADQCANRCTRNKGLPFTCKAFVFDKARKQCLWFPFNSMSSGVKKEFGHEFDLYENKDYIRNCIIGKGRSYKGTVSITKSGIKCQPWSSMIPHEHSFLPSSYRGKDLQENYCRNPRGEEGGPWCFTSNPEVRYEVCDIPQCSEVE | OC(=O)CCc1ccco1 | 310 | 3.508638 | O=C(O)CCc1ccco1 | -1.921574 |
LGTENLYFQSQPRRVSFRGEASETLQSPGYDPSRPESFFQQSFQRLSRLGHGSYGEVFKVRSKEDGRLYAVKRSMSPFRGPKDRARKLAEVGSHEKVGQHPCCVRLEQAWEEGGILYLQTELCGPSLQQHCEAWGASLPEAQVWGYLRDTLLALAHLHSQGLVHLDVKPANIFLGPRGRCKLGDFGLLVELGTAGAGEVQEGDPRYMAPELLQGSYGTAADVFSLGLTILEVACNMELPHGGEGWQQLRQGYLPPEFTAGLSSELRSVLVMMLEPDPKLRATAEALLALPVLRQ | COc1cc2c(cc1OCCC[N@@H+]1CC[N@H+](CC1)C)ncc(c2Nc1cc(Cl)c(c(c1)Cl)OC)C#N | 0.444 | 6.352617 | COc1cc2c(Nc3cc(Cl)c(OC)c(Cl)c3)c(C#N)cnc2cc1OCCC[NH+]1CC[NH+](C)CC1 | -0.09836 |
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN | Fc1cccc(c1c1ccc(cc1)C(=O)O)F | 0.08 | 7.09691 | O=C(O)c1ccc(-c2c(F)cccc2F)cc1 | 0.378791 |
FQSMGECSQKGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATDLLCQHSLFK | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cc(c2c1ncnc2N)Cl | 0.0163 | 7.787812 | Nc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | 0.821714 |
SPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSGLSRAIDLPLSIDFLAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELY | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O | 45 | 4.346787 | O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.384255 |
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1ccc(=N)[nH]c1=O | 7 | 5.154902 | N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1 | -0.866189 |
KLHSQANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKADSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGATCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRERR | C=CC1=C[C@H]2[C@@]3(CC1)C[C@H](C)[C@H](CN=C3CCCC(=C)C[C@@H]1CC[C@@]([C@@]3(O[C@@]4(O[C@@H](C[C@]56O[C@@H]2[C@H](O5)[C@H](O)[C@@H](C6)C)CCC4)CC3)O1)(C)O)C | 0.00086 | 9.065501 | C=CC1=C[C@@H]2[C@@H]3O[C@]4(C[C@H]5CCC[C@@]6(CC[C@@]7(O[C@@H](CC[C@@]7(C)O)CC(=C)CCCC7=NC[C@H](C)[C@@H](C)C[C@@]72CC1)O6)O5)C[C@@H](C)[C@@H](O)[C@H]3O4 | 1.640813 |
SPISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKNKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFRKQNPDIVIYQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNRGRQKVVTLTDTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDQSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGIR | [NH3+]Cc1cc(Cl)cc(c1Cl)Oc1c(Cl)ccc2c1nnn2CC1=NN=C2[C@H]1C=CC=N2 | 0.0043 | 8.366531 | [NH3+]Cc1cc(Cl)cc(Oc2c(Cl)ccc3c2nnn3CC2=NN=C3N=CC=C[C@@H]23)c1Cl | 1.192718 |
MNHKSKKRIREAKRSARPELKDSLDWTRHNYYESFSLSPAAVADNVERADALQLSVEEFVERYERPYKPVVLLNAQEGWSAQEKWTLERLKRKYRNQKFKCGEDNDGYSVKMKMKYYIEYMESTRDDSPLYIFDSSYGEHPKRRKLLEDYKVPKFFTDDLFQYAGEKRRPPYRWFVMGPPRSGTGIHIDPLGTSAWNALVQGHKRWCLFPTSTPRELIKVTRDEGGNQQDEAITWFNVIYPRTQLPTWPPEFKPLEILQKPGETVFVPGGWWHVVLNLDTTIAITQNFASSTNFPVVWHKTVRGRPKLSRKWYRILKQEHPELAVLADSVDLQE | OC(=O)CCC(=O)C(=O)O | 3.5 | 5.455932 | O=C(O)CCC(=O)C(=O)O | -0.673205 |
MFKAVLFDLDGVITDTAEYHFRAWKALAEEIGINGVDRQFNEQLKGVSREDSLQKILDLADKKVSAEEFKELAKRKNDNYVKMIQDVSPADVYPGILQLLKDLRSNKIKIALASASKNGPFLLERMNLTGYFDAIADPAEVAASKPAPDIFIAAAHAVGVAPSESIGLEDSQAGIQAIKDSGALPIGVGRPEDLGDDIVIVPDTSHYTLEFLKEVWLQ | O[C@@H]1O[C@H](COP(=O)(O)O)[C@H]([C@@H]([C@H]1O)O)O | 1 | 6 | O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | -0.324415 |
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.