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
|
|---|---|---|---|---|---|
RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLTKQSEEGVTFKMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGQGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFA
|
CCCCC1=N[C@H]2C(=N1)C(=O)N=NC2=O
| 83
| 4.080922
|
CCCCC1=N[C@@H]2C(=O)N=NC(=O)C2=N1
| -1.554695
|
SIVNILSVNVLNNPAKFSDPYKFEITFECLEPLKSDLEWKLTYVGSATSQSYDQILDTLLVGPIPIGINKFVFEADPPNIDLLPQLSDVLGVTVILLSCAYEDNEFVRVGYYVNNEMEGLNLQEMIKKVKVDISKVWRSILAEKPRVTRFNIQWD
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)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@H](O)C)C=O)[C@H](O)C)CC(C)C)CC(C)C)CCC(=O)N)C)C(C)C)CCCN=C(N)N)CCCCN)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)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@H](C(C)C)N)CCC(=O)N)CCCCN)CCCCN)CCC(=O)O
| 0.89
| 6.05061
|
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C=O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -0.29197
|
SIVNILSVNVLNNPAKFSDPYKFEITFECLEPLKSDLEWKLTYVGSATSQSYDQILDTLLVGPIPIGINKFVFEADPPNIDLLPQLSDVLGVTVILLSCAYEDNEFVRVGYYVNNEMEGLNLQEMIKKVKVDISKVWRSILAEKPRVTRFNIQWD
|
NCCCC[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(=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)CO)CC(C)C)[C@H](O)C)[C@H](O)C)CC(C)C)CC(C)C)/C=C/C(=O)N)C)C(C)C)CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)N)N)CCCCN)CCCCN)CCC(=O)O)CCCCN
| 0.89
| 6.05061
|
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](/C=C/C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CO)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
| -0.29197
|
LSQEESTLIERATATINSIPISEDYSVASAALSSDGRIFTGVNVYHFTGGPCAELVVLGTAAAAAAGNLTCIVAIGNENRGILSPCGRCRQVLLDLHPGIKAIVKDSDGQPTAVGIRELLPSGYVW
|
CN(C(=N)N)CC[C@@H](CC(=O)N[C@H]1CC[C@@H](O[C@@H]1C(=O)O)n1ccc(=O)[nH]c1=O)N
| 23
| 4.638272
|
CN(CC[C@H](N)CC(=O)N[C@H]1CC[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1C(=O)O)C(=N)N
| -1.19739
|
VVGLQWMGDNYVFIEGDDLVFNKTTRFSAADLNALMFPSFRTLDAGRGLVVLFTQGGLVGFDMLARKVTYLFDTNEETASLDFSPVGDRVAYVRNHNLYIARGGKLGEGMSRAIAVTIDGTETLVYGQAVHQREFGIEKGTFWSPKGSCLAFYRMDQSMVKPTPIVDYHPLEAESKPLYYPMAGTPSHHVTVGIYHLATGKTVYLQTGEPKEKFLTNLSWSPDENILYVAEVNRAQNECKVNAYDAETGRFVRTLFVETDKHYVEPLHPLTFLPGSNNQFIWQSRRDGWNHLYLYDTTGRLIRQVTKGEWEVTNFAGFDPKGTRLYFESTEASPLERHFYCIDIKGGKTKDLTPESGMHRTQLSPDGSAIIDIFQSPTVPRKVTVTNIGKGSHTLLEAKAMPEIRTGTIMAADGQTPLYYKLTMPLHFDPAKKYPVIVYVYGGPHAQLVTKTWGGWDIYMAQKGYAVFTVDSRGSANRGAAFEQVIHRRLGQTEMADQMCGVDFLKSQSWVDADRIGVHGWSYGGFMTTNLMLTHGDVFKVGVAGGPVIDWNRYAIMYGERYFDAPQENPEGYDAANLLKRAGDLKGRLMLIHGAIDPVVVWQHSLLFLDACVKARTYPDYYVYPSHEHNVMGPDRVHLYETITRYFTDHL
|
CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1B(O)O)NC(=O)[C@@H](N)C)C
| 48.799999
| 4.31158
|
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1B(O)O
| -1.406825
|
TPLNPDYTFENFVVGPGNSFAYHAALEVAKHPGRYNPLFIYGGVGLGKTHLLQSIGNYVVQNEPDLRVMYITSEKFLNDLVDSMKEGKLNEFREKYRKKVDILLIDDVQFLIGKTGVQTELFHTFNELHDSGKQIVICSDREPQKLSEFQDRLVSRFQMGLVAKLEPPDEETRKSIARKMLEIEHGELPEEVLNFVAENVDDNLRRLRGAIIKLLVYKETTGKEVDLKEAILLLKDFIKP
|
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 0.024
| 7.619789
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| 0.713997
|
NKMEAKIDELINNDPVWSSQNESLISKPYNHILLKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSGHSLVPFINLLGIIYQIRDDYLNLKDFQFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKND
|
C/C(=C\CC(P(=O)(O)O)(P(=O)(O)O)C/C=C(/CCC=C(C)C)\C)/CCC=C(C)C
| 0.98
| 6.008774
|
CC(C)=CCC/C(C)=C/CC(C/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O
| -0.31879
|
NKMEAKIDELINNDPVWSSQNESLISKPYNHILLLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSLVPFINLLGIIYQIRDDYLNLKDFQFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKN
|
CCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
| 11.21
| 4.950394
|
CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
| -0.997295
|
KIRTLEGTQVHPRAPLLQILKVAGAQEEVFTLKEVMHYLGQYIMMKQLYDKQRQHIVHCHDDPLGELLEVGSFSVKNPSPVYEMLKRNLVIL
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C=O)CC(C)C)CC(C)C)NC(=O)[C@H](CC1=CN=C2C1=CC=CC2)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](CC)N)Cc1ccccc1)CO)CC(=O)O)CC(C)C
| 2.2
| 5.657578
|
CC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=C2CC=CC=C12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C=O)[C@@H](C)O
| -0.543935
|
GTQVHPRAPLLQILKVAGAQEEVFTLKEVMHYLGQYIMMKQLYDKQRQHIVHCHDDPLGELLEVGSFSVKNPSPVYEMLKRNLVIL
|
CCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C=O)CC(C)C)CC(C)C)NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)N)Cc1ccccc1)CO)CC(=O)O)CC(C)C
| 2.2
| 5.657578
|
CCC[C@H](NC(=O)[C@H](CC1=c2ccccc2=NC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C=O
| -0.543935
|
PGEGTQVHPRAPLLQILKVAGAQEEVFTVKEVMHYLGQYIMMKQLYDKQRQHIVHCHDDPLGELLEVGSFSVKNPSPLYEMLKRNLVIL
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C=O)CC(C)C)CC(C)C)NC(=O)[C@H](CC1=CN=C2C1=CC=CC2)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](CCC(=O)O)N)Cc1ccccc1)CO)CC(=O)O)CC(C)C
| 2.4
| 5.619789
|
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](CC1=CN=C2CC=CC=C12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C=O
| -0.56816
|
GSPNYDKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVSAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSISDEVEKELG
|
COc1ccccc1C1=C2CC(=CN=C2N=C1)c1cncc(c1)C(=O)N(C)C
| 0.009
| 8.045757
|
COc1ccccc1C1=C2CC(c3cncc(C(=O)N(C)C)c3)=CN=C2N=C1
| 0.987077
|
QKQYWVCNSSDASISYTYCDKMQYPISINVNPCIELKGSKGLLHIFYIPRRDLKQLYFNLYITVNTMNLPKRKEVICRGSDDDYSFCRALKGETVNTTISFSFKGIKFSKGKYKCVVEAISGSPEEMLFCLEFVILHQPN
|
CCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](COC)[C@H]([C@@H]([C@H]2NC(=O)CCCCCCCCC/C=C\CCCCCC)OCC[C@@H](CCCCCCC)OC)OP(=O)(O)O)O[C@@H]([C@@H]1NC(=O)CC(=O)CCCCCCCCCCC)OP(=O)(O)O
| 0.0015
| 8.823909
|
CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)CC(=O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC
| 1.485933
|
MKTRITELLKIDYPIFQGGMAWVADGDLAGAVSKAGGLGIIGGGNAPKEVVKANIDKIKSLTDKPFGVNIMLLSPFVEDIVDLVIEEGVKVVTTGAGNPSKYMERFHEAGIIVIPVVPSVALAKRMEKIGADAVIAEGMEAGGHIGKLTTMTLVRQVATAISIPVIAAGGIADGEGAAAGFMLGAEAVQVGTRFVVAKESNAHPNYKEKILKARDIDTTISAQHAVRAIKNQLTRDFELAEKDAFEQMGAGALAKAVVHGDVDGGSVMAGQIAGLVSKEETAEEILKDLYYGAAKKIQEEASRWTGV
|
O=C(Nc1ncc(s1)Sc1ccccn1)NCc1[nH]cc(n1)c1ccc(cc1)OCC(=O)O
| 0.029
| 7.537602
|
O=C(O)COc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Sc4ccccn4)s3)n2)cc1
| 0.661309
|
NKMEAKIDELINNDPVWSSQNESLISKPYNHILLRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSGHSLVPFINLLGIIYQIRDDYLNLKDFQMGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPELLYIIDHLS
|
CN(CCC(P(=O)(O)O)(P(=O)(O)O)O)CCCCc1ccccc1
| 0.115
| 6.939302
|
CN(CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
| 0.277752
|
GSEKADPSHFELLKVLGQGSFGKVFLVRKVTRPDSGHLYAMKVLKKATLKVILADVNHPFVVKLHYAFQTEGKLYLILDFLRGGDLFTRLSKEVMFTEEDVKFYLAELALGLDHLHSLGIIYRDLKPENILLDEEGHIKLTDFGLSKEGTVEYMAPEVVNRQGHSHSADWWSYGVLMFEMLTGSLPFQGKDRKETMTLILKAKLGMPQFLSTEAQSLLRALFKRNPANRLGSGPDGAEEIKRHVFYSTIDWNKLYRREIKPPFKP
|
CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3C=NC1=O
| 0.00165
| 8.782516
|
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N=C4
| 1.459397
|
DDGGVVNITYMHRLPDSEGMTLVNDIVAKWNKQHPDIQVKATKFDGKASDMIKKLETDVKSGEAPDLAQVGYAELPEVFTKGLLQDVTQYAEQYKNDFASGPYSLVQVGGKAYGLPQDTGPLVYFYNKAEFEKLGITEIPQTADEFIAAAKTAAAAGKYIMSYQPDEAGNMISGLAGASGGWYKVKGDSWVVNTETDGSKATADFYQQLLDAKAATTNPRWDPSFDASIKDGSLIGTVAAAWEAPLFMTSSGGTGSGEWQVAQLGDWFGNAGKTGPDGGSAVAVLKNSKHPKEAMEFLDWFNTQVPDLVSQGLVPAATTEDAETPSEWSTFFGGQDIMKEFKTANNNMGDFTYMPGFSAVAAKMNETAAKATDGSGKVADIFSDAQTTSVDTLKNFGLSVS
|
OC[C@H]1OC[C@@H]([C@H]([C@H]1O)O)O
| 0.0869
| 7.06098
|
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
| 0.355757
|
DDGGVVNITYMHRLPDSEGMTLVNDIVAKWNKQHPDIQVKATKFDGKASDMIKKLETDVKSGEAPDLAQVGYAELPEVFTKGLLQDVTQYAEQYKNDFASGPYSLVQVGGKAYGLPQDTGPLVYFYNKAEFEKLGITEIPQTADEFIAAAKTAAAAGKYIMSYQPDEAGNMISGLAGASGGWYKVKGDSWVVNTETDGSKATADFYQQLLDAKAATTNPRWDPSFDASIKDGSLIGTVAAAWEAPLFMTSSGGTGSGEWQVAQLGDWFGNAGKTGPDGGSAVAVLKNSKHPKEAMEFLDWFNTQVPDLVSQGLVPAATTEDAETPSEWSTFFGGQDIMKEFKTANNNMGDFTYMPGFSAVAAKMNETAAKATDGSGKVADIFSDAQTTSVDTLKNFGLSVS
|
OC[C@H]1OC[C@@H]([C@H]([C@H]1O)O)O
| 0.0103
| 7.987163
|
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
| 0.949513
|
DDGGVVNITYMHRLPDSEGMTLVNDIVAKWNKQHPDIQVKATKFDGKASDMIKKLETDVKSGEAPDLAQVGYAELPEVFTKGLLQDVTQYAEQYKNDFASGPYSLVQVGGKAYGLPQDTGPLVYFYNKAEFEKLGITEIPQTADEFIAAAKTAAAAGKYIMSYQPDEAGNMISGLAGASGGWYKVKGDSWVVNTETDGSKATADFYQQLLDAKAATTNPRWDPSFDASIKDGSLIGTVAAAWEAPLFMTSSGGTGSGEWQVAQLGDWFGNAGKTGPDGGSAVAVLKNSKHPKEAMEFLDWFNTQVPDLVSQGLVPAATTEDAETPSEWSTFFGGQDIMKEFKTANNNMGDFTYMPGFSAVAAKMNETAAKATDGSGKVADIFSDAQTTSVDTLKNFGLSVS
|
OS(CCN1CCOCC1)(O)O
| 0.01
| 8
|
OS(O)(O)CCN1CCOCC1
| 0.957743
|
DDGGVVNITYMHRLPDSEGMTLVNDIVAKWNKQHPDIQVKATKFDGKASDMIKKLETDVKSGEAPDLAQVGYAELPEVFTKGLLQDVTQYAEQYKNDFASGPYSLVQVGGKAYGLPQDTGPLVYFYNKAEFEKLGITEIPQTADEFIAAAKTAAAAGKYIMSYQPDEAGNMISGLAGASGGWYKVKGDSWVVNTETDGSKATADFYQQLLDAKAATTNPRWDPSFDASIKDGSLIGTVAAAWEAPLFMTSSGGTGSGEWQVAQLGDWFGNAGKTGPDGGSAVAVLKNSKHPKEAMEFLDWFNTQVPDLVSQGLVPAATTEDAETPSEWSTFFGGQDIMKEFKTANNNMGDFTYMPGFSAVAAKMNETAAKATDGSGKVADIFSDAQTTSVDTLKNFGLSVS
|
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O
| 11
| 4.958607
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| -0.99203
|
DDGGVVNITYMHRLPDSEGMTLVNDIVAKWNKQHPDIQVKATKFDGKASDMIKKLETDVKSGEAPDLAQVGYAELPEVFTKGLLQDVTQYAEQYKNDFASGPYSLVQVGGKAYGLPQDTGPLVYFYNKAEFEKLGITEIPQTADEFIAAAKTAAAAGKYIMSYQPDEAGNMISGLAGASGGWYKVKGDSWVVNTETDGSKATADFYQQLLDAKAATTNPRWDPSFDASIKDGSLIGTVAAAWEAPLFMTSSGGTGSGEWQVAQLGDWFGNAGKTGPDGGSAVAVLKNSKHPKEAMEFLDWFNTQVPDLVSQGLVPAATTEDAETPSEWSTFFGGQDIMKEFKTANNNMGDFTYMPGFSAVAAKMNETAAKATDGSGKVADIFSDAQTTSVDTLKNFGLSVS
|
OC[C@H]1OC[C@@H]([C@H]([C@H]1O)O)O
| 11
| 4.958607
|
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
| -0.99203
|
QLLESGPDLVKPSQSLSLTCTVTGYSITSGYNWHWIRQFPGNKLEWMGYIHYRGTTNYNTSLKSRISITRDSSKNQFFLQLNSVTTEDTATYYCACDDFYSDYWGQGTIVTVSSAKTTPPSVYPLAPSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVP
|
OC[C@H]1O[C@H]2C=C[C@@H]3[C@@H](O[C@@H]2CC=C[C@@H]1O)C[C@@H]1[C@@H](O3)[C@H](O)[C@@H]2[C@@H](O1)C=CC=CO2
| 0.03375
| 7.471726
|
OC[C@H]1O[C@H]2C=C[C@H]3O[C@H]4[C@H](O)[C@H]5OC=CC=C[C@@H]5O[C@@H]4C[C@@H]3O[C@@H]2CC=C[C@@H]1O
| 0.619078
|
QLLESGPDLVKPSQSLSLTCTVTGYSITSGYNWHWIRQFPGNKLEWMGYIHYRGTTNYNTSLKSRISITRDSSKNQFFLQLNSVTTEDTATYYCACDDFYSDYWGQGTIVTVSSAKTTPPSVYPLAPTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVTWPSETVTCNVAHPASSTKVDKKIVPR
|
OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@H]([C@@H]3O[C@@H]2C=C[C@@H]1O)O
| 0.0111
| 7.954677
|
OC[C@H]1O[C@H]2C[C@H]3O[C@H]4CC=CCO[C@@H]4[C@@H](O)[C@@H]3O[C@@H]2C=C[C@@H]1O
| 0.928687
|
NLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV
|
O[C@H]1C[C@@H]2C([C@@]1(C)CC2)(C)C
| 3,000
| 2.522879
|
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](O)C2
| -2.553524
|
IVGGQEAPRSKWPWQVSLRVHGPYWMHFCGGSLIHPQWVLTAAHCVGPDVKDLAALRVQLREQHLYYQDQLLPVSRIIVHPQFYTAQIGADIALLELEEPVKVSSHVHTVTLPPASETFPPGMPCWVTGWGDVDNDERLPPPFPLKQVKVPIMENHICDAKYHLGAYTGDDVRIVRDDMLCAGNTRRDSCQGDSGGPLVCKVNGTWLQAGVVSWGEGCAQPNRPGIYTRVTYYLDWIHHYVP
|
NCc1ccc2c(c1)C1(CCN(CC1)C(=O)c1ccc(o1)C#Cc1ccccc1)CO2
| 0.00365
| 8.437707
|
NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2
| 1.238348
|
ERPTFYRQELNKTIWEVPERYQNLSPVGGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
O=Cc1scc(n1)c1ccc2c(c1)nccc2Nc1cc(O)ccc1C
| 0.4
| 6.39794
|
Cc1ccc(O)cc1Nc1ccnc2cc(-c3csc(C=O)n3)ccc12
| -0.069304
|
ERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGLRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLTQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPP
|
NCc1cccc(c1)NC(=O)c1ccc(cc1)c1cc(ccc1C)c1nnc(o1)C
| 0.24
| 6.619789
|
Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(CN)c4)cc3)c2)o1
| 0.072919
|
ENVAELKKSFNRHLHFTLVKDRNVATTRDYYFALAHTVRDHLVGRWIRTQQHYYDKCPKRVYYLSLEFYMGRTLQNTMINLGLQNACDEAIYQLGLDIEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEYGIFNQKIRDGWQVEEADDWLRYGNPWEKSRPEFMLPVHFYGKVEHTNTGTKWIDTQVVLALPYDTPVPGYMNNTVNTMRLWSARAPNDFGDYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKASKFGAGTVFDAFPDQVAIQLNDTHPALAIPELMRIFVDIEKLPWSKAWELTQKTFAYTNHTVLPEALERWPVDLVEKLLPRHLEIIYEINQKHLDRIVALFPKDVDRLRRMSLIEEEGSKRINMAHLCIVGSHAVNGVAKIHSDIVKTKVFKDFSELEPDKFQNKTNGITPRRWLLLCNPGLAELIAEKIGEDYVKDLSQLTKLHSFLGDDVFLRELAKVKQENKLKFSQFLETEYKVKINPSSMFDVQVKRIHEYKRQLLNCLHVITMYNRIKKDPKKLFVPRTVIIGGKAAPGYHMAKMIIKLITSVADVVNNDPMVGSKLKVIFLENYRVSLAEKVIPATDLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENLFIFGMRIDDVAALDKKGYEAKEYYEALPELKLVIDQIDNGFFSPKQPDLFKDIINMLFYHDRFKVFADYEAYVKCQDKVSQLYMNPKAWNTMVLKNIAASGKFSSDRTIKEYAQNIWNVEPS
|
OC[C@@H](c1ccc(cc1)NC(=O)C1=NC2=CC=C(CC2=C1)Cl)O
| 0.9
| 6.045757
|
O=C(Nc1ccc([C@@H](O)CO)cc1)C1=NC2=CC=C(Cl)CC2=C1
| -0.295081
|
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
|
Clc1cccc(c1)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N
| 0.18
| 6.744728
|
N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
| 0.153014
|
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDVYGDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY
|
OS([C@@H](P(=O)(O)O)CCCc1cccc(c1)Oc1ccccc1)(O)O
| 0.0015
| 8.823909
|
O=P(O)(O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)S(O)(O)O
| 1.485933
|
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY
|
CCCCc1ccc(cc1)c1ccc(cc1)CCC[C@H](P(=O)(O)O)S(O)(O)O
| 0.135
| 6.869666
|
CCCCc1ccc(-c2ccc(CCC[C@H](P(=O)(O)O)S(O)(O)O)cc2)cc1
| 0.23311
|
MTMMDMNFKYCHKIMKKHSKSFSYAFDLLPEDQRKAVWAIYAVCRKIDDSIDVYGDIQFLNQIKEDIQSIEKYPYEYHHFQSDRRIMMALQHVAQHKNIAFQSFYNLIDTVYKDQHFTMFETDAELFGYCYGVAGTVGEVLTPILSDHETHQTYDVARRLGESLQLINILRDVGEDFENERIYFSKQRLKQYEVDIAEVYQNGVNNHYIDLWEYYAAIAEKDFRDVMDQIKVFSIEAQPIIELAARIYIEILDEVRQANYTLHERVFVEKRKKAKLFHEINSKY
|
OS([C@@H](P(=O)(O)O)CCCc1ccc(cc1)c1ccccc1)(O)O
| 0.006
| 8.221848
|
O=P(O)(O)[C@@H](CCCc1ccc(-c2ccccc2)cc1)S(O)(O)O
| 1.099965
|
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
|
O=C([C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N)NCc1ccc(cc1)C(=N)N
| 0.004
| 8.39794
|
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccccc2)cc1
| 1.212854
|
VPREVEHFSRYSPSPLSMKQLLDFGSENACERTSFAFLRQELPVRLANILKEIDILPTQLVNTSSVQLVKSWYIQSLMDLVEFHEKSPDDQKALSDFVDTLIKVRNRHHNVVPTMAQGIIEYNQNLQYFLDRFYMNRISTRMLMNQHILIFSDSQTGNPSHIGSIDPNCDVVAVVQDAFECSRMLCDQYYLSSPELKLTQVNGKFPDQPIHIVYVPSHLHHMLFELFKNAMRATVEHQENQPSLTPIEVIVVLGKEDLTIKISDRGGGVPLRIIDRLFSYTFGYGLPISRLYAKYFQGDLNLYSLSGYGTDAIIYLKALSSESIEKLPVFNKSAFKH
|
COc1ccc(cc1)c1c(C)n[nH]c1c1ccc(cc1O)O
| 648
| 3.188425
|
COc1ccc(-c2c(C)n[nH]c2-c2ccc(O)cc2O)cc1
| -2.126856
|
SFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLMEDCGY
|
NC(=NC(=O)Cn1c(ccc1c1ccccc1Cl)c1ccc(cc1)Oc1ccc(cc1)C(=O)C)N
| 0.7
| 6.154902
|
CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)N=C(N)N)cc2)cc1
| -0.225111
|
FVEMVDNLRQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFSVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTEDCGY
|
NC(=NC(=O)Cn1c(ccc1c1ccccc1)c1ccc(cc1)NC(=O)c1cccc(c1)Br)N
| 0.6
| 6.221849
|
NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1
| -0.182192
|
MTHADHARSFHALHQTGFLLPNAWDVASARLLEAAGFTAIGTTSAGIAHARGRTDGQTLTRDEMGREVEAIVRAVAIPVNADIEAGYGHAPEDVRRTVEHFAALGVAGVNLEDATGLTPTELYDLDSQLRRIEAARAAIDASGVPVFLNARTDTFLKGHGATDEERLAETVRRGQAYADAGADGIFVPLALQSQDIRALADALRVPLNVMAFPGSPVPRALLDAGAARVSFGQSLMLATLGLVQRMAAELHAAEQSPLMDSYFLGFGEGHDLFHR
|
OC(=O)CCC(=O)C(=O)O
| 900
| 3.045758
|
O=C(O)CCC(=O)C(=O)O
| -2.218318
|
GAHMVNMVSNPGFEDGLDSWQDWQQDMSAVPEAAHNGALGLKIGGGKAAGGGQDIPLKPNTTYILGAWAKFDSKPAGTFDVVVQYHLKDANNTYVQHILNFNETDWTYKQLLFTTPDVFGSTPQLALWKGDTSKANLYVDDVYLVEV
|
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O
| 406
| 3.391474
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| -1.996686
|
GAHMVNMVSNPGFEDGLDSWQDWQQDMSAVPEAAHNGALGLKIGGGKAAGGGQDIPLKPNTTYILGAWAKFDSKPAGTFDVVVQYHLKDANNTYVQHILNFNETDWTYKQLLFTTPDVFGSTPQLALWKGDTSKANLYVDDVYLVEV
|
OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O
| 406
| 3.391474
|
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
| -1.996686
|
HMVNMVSNPGFEDGLDSWQDWQQDMSAVPEAAHNGALGLKIGGGKAAGGGQDIPLKPNTTYILGAWAKFDSKPAGTFDVVVQYHLKDANNTYVQHILNFNETDWTYKQLLFTTPDVFGSTPQLALWKGDTSKANLYVDDVYLVEV
|
OC[C@H]1OC[C@H]([C@H]([C@@H]1O)O)O
| 153
| 3.815309
|
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
| -1.724975
|
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
|
CC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(c1)Cl)N
| 6.8
| 5.167491
|
CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1
| -0.858119
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
O=C([C@@H]1CCCN1C(=O)CNC1CCCCCC1)NCc1ccc(cc1)C(=N)N
| 0.287
| 6.542118
|
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC2CCCCCC2)cc1
| 0.023125
|
QAPYLSPAVPFSGTIQGGLQDGLQITVNGTVLSSSGTRFAVNFQTGFSGNDIAFHFNPRFEDGGYVVCNTRQNGSWGPEERKTHMPFQKGMPFDLCFLVQSSDFKVMVNGILFVQYFHRVPFHRVDTISVNGSVQLSYISF
|
OC[C@H]1OC[C@@H]([C@H]([C@H]1O)O)O
| 3
| 5.522879
|
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
| -0.630287
|
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKEGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFG
|
O=C([C@@H]1CCCN1C(=O)CCc1ccccc1)NCc1ccc(cc1)C(=N)N
| 0.75
| 6.124939
|
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCc2ccccc2)cc1
| -0.244319
|
VHRLHVGDAREVLASFPEASVHLVVTSPPYWTLPGQLGHIEDYEAFLDELDRVWREVFRLLVPGGRLVIVVGDVAVARFGRHLVFPLHADIQVRCRKLGFDNLNPIIWHKHTNPYEPGAIIKTEIEYILMQRKPGGYRKPTQEQREKSRLPKEDFHRFFRQIWDDIPPFPLELAERLVRMFSFVGDVVLDPFAGTGTTLIAAARWGRRALGVELVPRYAQLAKERFAREVPGFSLEVLD
|
C[S@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)/C=C/[C@@H](C(=O)O)N
| 43
| 4.366531
|
C[S@@H](/C=C/[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.371597
|
EPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVMGVPENVLQPTHPVYNIGPDKVIQATTHFLQKPVPG
|
Clc1ccc(cc1)[C@](c1cncn1C)(c1cc2c(o1)c(cc(c2)C(=O)NN1CCOCC1)c1ccccc1)O
| 0.0064
| 8.19382
|
Cn1cncc1[C@@](O)(c1ccc(Cl)cc1)c1cc2cc(C(=O)NN3CCOCC3)cc(-c3ccccc3)c2o1
| 1.081997
|
AFLGDGGDVSFSTRGTQNWTVERLLQAHRQLEERGYVFVGYHGTFLEAAQSIVFGGVRARSQDLDAIWRGFYIAGDPALAYGYAQDQEPDARGRIRNGALLRVYVPRSSLPGFYRTSLTLAAPEAAGEVERLIGHPLPLRLDAITGPEEEGGRLETILGWPLAERTVVIPSAIPTDPRNVGGDLDPSSIPDKEQAISALPDYASQPG
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O
| 35
| 4.455932
|
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
| -1.314284
|
LTPDVRNGIDFKIADLSLADFGRKELRIAEHEMPGLMSLRREYAEVQPLKGARISGSLHMTVQTAVLIETLTALGAEVRWASCNIFSTQDHAAAAVVVGPHGTPDEPKGVPVFAWKGETLEEYWWAAEQMLTWPDPDKPANMILDDGGDATMLVLRGMQYEKAGVVPPAEEDDPAEWKVFLNLLRTRFETDKDKWTKIAESVKGVTEETTTGVLRLYQFAAAGDLAFPAINVNDSVTKSKFDNKYGTRHSLIDGINRGTDALIGGKKVLICGYGDVGKGCAEAMKGQGARVSVTEIDPINALQAMMEGFDVVTVEEAIGDADIVVTATGNKDIIMLEHIKAMKDHAILGNIGHFDNEIDMAGLERSGATRVNVKPQVDLWTFGDTGRSIIVLSEGRLLNLGNATGHPSFVMSNSFANQTIAQIELWTKNDEYDNEVYRLPKHLDEKVARIHVEALGGHLTKLTKEQAEYLGVDVEGPYKPDHYRY
|
OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ccnc2N
| 20
| 4.69897
|
Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
| -1.158478
|
LTPDVRNGIDFKIADLSLADFGRKELRIAEHEMPGLMSLRREYAEVQPLKGARISGSLHMTVQTAVLIETLTALGAEVRWASCNIFSTQDHAAAAVVVGPHGTPDEPKGVPVFAWKGETLEEYWWAAEQMLTWPDPDKPANMILDDGGDATMLVLRGMQYEKAGVVPPAEEDDPAEWKVFLNLLRTRFETDKDKWTKIAESVKGVTEETTTGVLRLYQFAAAGDLAFPAINVNDSVTKSKFDNKYGTRHSLIDGINRGTDALIGGKKVLICGYGDVGKGCAEAMKGQGARVSVTEIDPINALQAMMEGFDVVTVEEAIGDADIVVTATGNKDIIMLEHIKAMKDHAILGNIGHFDNEIDMAGLERSGATRVNVKPQVDLWTFGDTGRSIIVLSEGRLLNLGNATGHPSFVMSNSFANQTIAQIELWTKNDEYDNEVYRLPKHLDEKVARIHVEALGGHLTKLTKEQAEYLGVDVEGPYKPDHYRY
|
OC[C@@H]1C[C@H]([C@@H](C1=O)O)n1cnc2c1ncnc2N
| 0.2
| 6.69897
|
Nc1ncnc2c1ncn2[C@@H]1C[C@@H](CO)C(=O)[C@H]1O
| 0.12368
|
NSSPPAVPQAFQVAHLHAPTGSGKSTKVPAAYAAQGYKVLVLNPSVAATLGFGAYMSKAHGVDPNIRTGVRTITTGAPITYSTYGKFLADGGCSGGAYDIIMCDECHSTDSTTILGIGTVLDQAETAGARLVVLATATPPGSVTVPHPNIEEIALSNTGEIPFYGKAIPIETIKGGRHLIFCHSKKKCDELAAKLSALGIHAVAYYRGLDVSVIPASGNVVVVATDALMTGFTGDFDSVIDCNTCVTQTVDFSLDPTFTIETTTMPQDAVSRSQRRGRTSRGRRGIYRFVTPGERPSGMFDSSVLCECYDAGCAWYELTPAETSVRLRAYLNTPGLPVCQDHLEFWESVFTGLTHIDAHFLSQTKQAGDNFPYLVAYQATVCARAQAPPPSWDQMWKCLTRLKPTLHGPTPLLYRLGAVQNEVTLTHPITKYIMACMSADLEVV
|
OS(c1ccc(cc1)Nc1ccc(cc1)C(c1ccc(cc1)Nc1cccc(c1)S(O)(O)O)c1ccc(cc1)Nc1cccc(c1)S(O)(O)O)(O)O
| 40
| 4.39794
|
OS(O)(O)c1ccc(Nc2ccc(C(c3ccc(Nc4cccc(S(O)(O)O)c4)cc3)c3ccc(Nc4cccc(S(O)(O)O)c4)cc3)cc2)cc1
| -1.351462
|
MSGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEHPYFYTVVKDQA
|
Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O
| 0.026667
| 7.574031
|
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
| 0.684663
|
TLAARIAISNLHKQTTKQFSKVVEDLYRYVNAATGKPAPMISDDVYNIVMENKDKLNSAIVYDRDFQYSYFGFKTLERSYLLRINGQVAERPQHLIMRVALGIHGRDIEAALETYNLMSLKYFTHASPTLFNAGTPKPQMSSCFLVAMKEDSIEGIYDTLKECALISKTAGGIGLHIHNIRSTGSYIAGTNGTSNGLIPMIRVFNNTARYVDQGGNKRPGAFALYLEPWHADIFDFIDIRKNHGKEEIRARDLFPALWIPDLFMKRVEENGTWTLFSPTSAPGLSDCYGDEFEALYTRYEKEGRGKTIKAQKLWYSILEAQTETGTPFVVYKDACNRKSNQKNLGVIKSSNLCCEIVEYSAPDETAVCNLASVALPAFIETSEDGKTSTYNFKKLHEIAKVVTRNLNRVIDRNYYPVEEARKSNMRHRPIALGVQGLADTFMLLRLPFDSEEARLLNIQIFETIYHASMEASCELAQKDGPYETFQGSPASQGILQFDMWDQKPYGMWDWDTLRKDIMKHGVRNSLTMAPMPTASTSQILGYNECFEPVTSNMYSQVVNPYLLRDLVDLGIWDEGMKQYLITQNGSIQGLPNVPQELKDLYKTVWEISQKTIINMAADRSVYIDQSHSLNLFLRAPTMGKLTSMHFYGWKKGLKTGMYYLRTQ
|
OC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(=O)O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccccc1)N)CC(C)C
| 31
| 4.508638
|
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| -1.280496
|
TLAARIAISNLHKQTTKQFSKVVEDLYRYVNAATGKPAPMISDDVYNIVMENKDKLNSAIVYDRDFQYSYFGFKTLERSYLLRINGQVAERPQHLIMRVALGIHGRDIEAALETYNLMSLKYFTHASPTLFNAGTPKPQMSSCFLVAMKEDSIEGIYDTLKECALISKTAGGIGLHIHNIRSTGSYIAGTNGTSNGLIPMIRVFNNTARYVGAFALYLEPWHADIFDFIDIRKNHGKEEIRARDLFPALWIPDLFMKRVEENGTWTLFSPTSAPGLSDCYGDEFEALYTRYEKEGRGKTIKAQKLWYSILEAQTETGTPFVVYKDACNRKSNQKNLGVIKSSNLCCEIVEYSAPDETAVCNLASVALPAFIETSEDGKTSTYNFKKLHEIAKVVTRNLNRVIDRNYYPVEEARKSNMRHRPIALGVQGLADTFMLLRLPFDSEEARLLNIQIFETIYHASMEASCELAQKDGPYETFQGSPASQGILQFDMWDQKPYGMWDWDTLRKDIMKHGVRNSLTMAPMPTASTSQILGYNECFEPVTSNMFQVVNPYLLRDLVDLGIWDEGMKQYLITQNGSIQGLPNVPQELKDLYKTVWEISQKTIINMAADRSVYIDQSHSLNLFLRAPTMGKLTSMHFYGWKKGLKTGMYYLRTQ
|
CC(C[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)Cc1ccccc1)CC(=O)O)C1CCCCC1)CC(=O)O)NCC(=O)[C@H](N(C(=O)OCC1c2ccccc2-c2c1cccc2)C)c1ccccc1)C
| 2.6
| 5.585027
|
CC(C)C[C@H](NCC(=O)[C@@H](c1ccccc1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C1CCCCC1
| -0.590446
|
SFSAADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPENPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEEN
|
O=C1NC(=O)c2c(/C/1=C/Nc1ccc(cc1)CN1CCCC1)cc(cc2)Br
| 1.818
| 5.740406
|
O=C1NC(=O)c2ccc(Br)cc2/C1=C/Nc1ccc(CN2CCCC2)cc1
| -0.490835
|
ECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMDSQVGAVNYMPPEAIKDMISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQT
|
O=C1c2ccccc2[C@@H]2c3c1cccc3N=N2
| 0.098
| 7.008774
|
O=C1c2ccccc2[C@H]2N=Nc3cccc1c32
| 0.322289
|
RPKLSEEQQHIIAILLDAHHKTYDPTYADFRDFRPPVRMSPLSMLPHLADLVSYSIQKVIGFAKMIPGFRDLTSDDQIVLLKSSAIEVIMLRSNQSFTMDDMSWDCGSQDYKYDVTDVSKAGHTLELIEPLIKFQVGLKKLNLHEEEHVLLMAICIVSPDRPGVQDAKLVEAIQDRLSNTLQTYIRCRHPPPGSHQLYAKMIQKLADLRSLNEEHSKQYRSLSFQPENSMKLTPLVLEVFGN
|
C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C\1/C[C@@H](O)C(=C)[C@@H](C1)O)/C=C/C[C@H]([C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)O
| 0.003
| 8.522879
|
C=C1[C@H](O)CC(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)/C=C/C[C@@H](O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)C[C@H]1O
| 1.292949
|
DLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKDMY
|
CC[C@H](C(=O)O)Cc1ccc(c(c1)CNC(=O)c1ccc(cc1F)C(F)(F)F)OC
| 0.012
| 7.920819
|
CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(C(F)(F)F)cc2F)c1)C(=O)O
| 0.906981
|
ANRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFIYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQTALVRNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGC
|
CN[C@@H]1[C@H](O)CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H](C(=O)O)N)C(=O)O
| 0.0005
| 9.30103
|
CN[C@@H]1[C@H](O)CO[C@@H]2C[C@](C[C@H](N)C(=O)O)(C(=O)O)O[C@@H]21
| 1.791806
|
ANRTLIVTTILEEPYVMYRKSDKPLYGNDRFEGYCLDLLKELSNILGFIYDVKLVPDGKYGAQNDKGEWNGMVKELIDHRADLAVAPLTITYVREKVIDFSKPFMTLGISILYRKGTPIDSADDLAKQTKIEYGAVRDGSTMTFFKKSKISTYEKMWAFMSSRQQTALVRNSDEGIQRVLTTDYALLMESTSIEYVTQRNCNLTQIGGLIDSKGYGVGTPIGSPYRDKITIAILQLQEEGKLHMMKEKWWRGNGC
|
OC(=O)[C@H](C[C@@]1(C[C@@H]2[C@H](O1)[C@H](O)[C@@H](CO2)O)C(=O)O)N
| 0.0077
| 8.113509
|
N[C@@H](C[C@]1(C(=O)O)C[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O1)C(=O)O
| 1.030511
|
SPNSMSALKAVFQYIDENQDRYVKKLAEWVAIQSVSAWPEKRGEIRRMMEVAAADVQRLGGSVELVDIGKQKLPDGSEIPLPPILLGKLGSDPQKKTVCIYGHLDVQPAALEDGWDSEPFTLVEREGKLYGRGSTDDKGPVAGWMNALEAYQKTGQEIPVNLRFCLEGMEESGSEGLDELIFAQKDKFFKDVDYVCISDNYWLGKNKPCITYGLRGICYFFIEVECSDKDLHSGVYGGSVHEAMTDLISLMGCLVDKKGKILIPGINDAVAPVTDEEHALYDHIDFDMEEFAKDVGAETLLHSCKKDILMHRWRYPSLSLHGIEGAFSGSGAKTVIPRKVVGKFSIRLVPDMIPEVVSEQVSSYLSKKFAELQSPNKFKVYMGHGGKPWVSDFNHPHYQAGRRALKTVFGVEPDLTREGGSIPVTLTFQEATGKNVMLLPVGSADDGAHSQNEKLNRLNYIEGTKMLAAYLYEVSQLK
|
O[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@@H](Cc1ccccc1)N
| 0.007
| 8.154902
|
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O
| 1.057047
|
ETVVTQESALTTSPGETVTLTCRSSTGAVTTSNYANWVQEKPDHLFTGLIVGTNNRVPGVPPRFSGSLIGDKAALTITGAQTEDEAIYFCALWYSNHWVFGGGTKLTVLGQPKSSPSVTLFPPSSEELETNKATLVCTITDFYPGVVTVDWKVDGTPVTQGMETTQPSKQSNNKYMASSYLTLTARAWERHSSYSCQVTHEGHTVEKSLSRA
|
O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC(=O)N)Cc1ccc(cc1)O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C
| 0.0175
| 7.756962
|
CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)O
| 0.801936
|
MQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL
|
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
| 0.15
| 6.823909
|
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
| 0.203776
|
VEHVEIAAFENVDGLSSSTFLNDVILVHQGFPGISFSEINTKTKFFRKEISVPVMVTGMTNELGRINKIIAEVAEKFGIPMGVGSQRVAIEKAEARESFAIVRKVAPTIPIIANLGMPQLVKGYGLKEFQDAIQMIEADAIAVHLNPAQEVFQPEGEPEYQIYALEKLRDISKELSVPIIVKESGNGISMETAKLLYSYGIKNFDTSGQGGTNWIAIEMIRDIRRGNWKAESAKNFLDWGVPTAASIMEVRYSVPDSFLVGSGGIRSGLDAAKAIALGADIAGMALPVLKSAIEGKESLEQFFRKIIFELKAAMMLTGSKDVDALKKTSIVILGKLKEWAEYRGINLSIYEKVRKR
|
O=c1[nH]c(=O)c2c([nH]1)N(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C1=CC(=C(CC1=N2)C)C
| 0.467
| 6.330683
|
CC1=C(C)CC2=Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C2=C1
| -0.112421
|
PAWEIPRESIKLVKKLGAGQFGEVWMGYYNNSTKVAVKTLKPGTMSVQAFLEEANLMKTLQHDKLVRLYAVVTKEEPIYIITEFMAKGSLLDFLKSDEGGKVLLPKLIDFSAQIAEGMAYIERKNYIHRDLRAANVLVSESLMCKIADFGLARVIETAREGAKFPIKWTAPEAINFGCFTIKSNVWSFGILLYEIVTYGKIPYPGRTNADVMSALSQGYRMPRMENCPDELYDIMKMCWKEKAEERPTFDYLQSVLDDFYT
|
OCCN1CCN(CC1)c1cc(nc(n1)C)Nc1ncc(s1)C(=O)Nc1c(C)cccc1Cl
| 0.011
| 7.958607
|
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
| 0.931207
|
MFEARLVQGSILKKVLEALKDLINEACWDISSSGVNLQSMDSSHVSLVQLTLRSEGFDTYRCDRNLAMGVNLTSMSKILKCAGNEDIITLRAEDNADTLALVFEAPNQEKVSDYEMKLMDLDVEQLGIPEQEYSCVVKMPSGEFARICRDLSHIGDAVVISCVKFSASGELGNGNIKLSQTEAVTIEMNEPVQLTFALRYLNFFTKATPLSSTVTLSMSADVPLVVEYKIADMGHLKYYLAPK
|
NCCCC[C@@H](C(=O)N1CCC[C@H]1C=O)NC(=O)[C@@H](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](NC(=O)[C@H](CCSC)N)CCC(=O)N)CC(C)C)CCC(=O)O)CO)Cc1ccccc1)Cc1ccccc1
| 0.4
| 6.39794
|
CSCC[C@H](N)C(=O)N[C@@H](CCC(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](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C=O)[C@@H](C)O
| -0.069304
|
MFEARLVQGSILKKVLEALKDLINEACWDISSSGVNLQSMDSSHVSLVQLTLRSEGFDTYRCDRNLAMGVNLTSMSKILKCAGNEDIITLRAEDNADTLALVFEAPNQEKVSDYEMKLMDLDVEQLGIPEQEYSCVVKMPSGEFARICRDLSHIGDAVVISCAKDGVKFSASGELGNGNIKLSAVTIEMNEPVQLTFALRYLNFFTKATPLSSTVTLSMSADVPLVVEYKIADMGHLKYYLAPKIED
|
NCCCC[C@@H](C(=O)N1CCC[C@H]1C=O)NC(=O)[C@@H](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](NC(=O)[C@@H](NC(=O)CN)CCSC)CCC(=O)N)CC(C)C)CCC(=O)O)CO)Cc1ccccc1)Cc1ccccc1
| 0.4
| 6.39794
|
CSCC[C@H](NC(=O)CN)C(=O)N[C@@H](CCC(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](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C=O)[C@@H](C)O
| -0.069304
|
RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAV
|
NC[C@H]1N[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
| 0.0163
| 7.787812
|
C[C@@H]1N[C@H](CN)[C@@H](O)[C@H](O)[C@@H]1O
| 0.821714
|
RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAV
|
O=C(NC[C@H]1N[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)CC[C@@H]1C=Nc2c1cccc2
| 0
| 12.328827
|
C[C@@H]1N[C@H](CNC(=O)CC[C@@H]2C=Nc3ccccc32)[C@@H](O)[C@H](O)[C@@H]1O
| 3.732862
|
RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVE
|
C[C@@H]1N[C@H](CNC(=O)C2=N[C@@H]3C(=C2)C=CC=C3)[C@H]([C@@H]([C@@H]1O)O)O
| 0.00023
| 9.639029
|
C[C@@H]1N[C@H](CNC(=O)C2=N[C@H]3C=CC=CC3=C2)[C@@H](O)[C@H](O)[C@@H]1O
| 2.008489
|
RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVE
|
O[C@@H]1[C@@H](CNC(=O)C2=CC3=CC=CCC3=N2)N[C@H]([C@H]([C@H]1O)O)C
| 0.00023
| 9.639029
|
C[C@@H]1N[C@H](CNC(=O)C2=CC3=CC=CCC3=N2)[C@@H](O)[C@H](O)[C@@H]1O
| 2.008489
|
RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAV
|
O[C@@H]1[C@@H](CNC(=O)c2cc3c(o2)cccc3)N[C@H]([C@H]([C@H]1O)O)C
| 0.000336
| 9.473402
|
C[C@@H]1N[C@H](CNC(=O)c2cc3ccccc3o2)[C@@H](O)[C@H](O)[C@@H]1O
| 1.90231
|
RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVE
|
O=C([C@H](c1ccccc1)C1CCCC1)NC[C@H]1N[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O
| 0.000054
| 10.266001
|
C[C@@H]1N[C@H](CNC(=O)[C@H](c2ccccc2)C2CCCC2)[C@@H](O)[C@H](O)[C@@H]1O
| 2.410428
|
RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAVE
|
O[C@@H]1[C@@H](NC[C@H]([C@@H]1O)O)Cc1ccccc1
| 5
| 5.30103
|
O[C@H]1[C@H](O)CN[C@@H](Cc2ccccc2)[C@H]1O
| -0.77251
|
RYKPDWESLREHTVPKWFDKAKFGIFIHWGIYSVPGWATPTGELGKVPMDAWFFQNPYAEWYENSLRIKESPTWEYHVKTYGENFEYEKFADLFTAEKWDPQEWADLFKKAGAKYVIPTTKHHDGFCLWGTKYTDFNSVKRGPKRDLVGDLAKAVREAGLRFGVYYSGGLDWRFTTEPIRYPEDLSYIRPNTYEYADYAYKQVMELVDLYLPDVLWNDMGWPEKGKEDLKYLFAYYYNKHPEGSVNDRWGVPHWDFKTAEYHVNYPGDLPGYKWEFTRGIGLSFGYNRNEGPEHMLSVEQLVYTLVDVVSKGGNLLLNVGPKGDGTIPDLQKERLLGLGEWLRKYGDAIYGTSVWERCCAKTEDGTEIRFTRKCNRIFVIFLGIPTGEKIVIEDLNLSAGTVRHFLTGERLSFKNVGKNLEITVPKKLLETDSITLVLEAV
|
CC([C@@H]1NC[C@H]([C@@H]([C@@H]1O)O)O)C
| 6
| 5.221849
|
CC(C)[C@@H]1NC[C@@H](O)[C@H](O)[C@@H]1O
| -0.823271
|
PQAKYRHDYRAPDYQITDIDLTFDLDAQKTVVTAVSQAVRHGASDAPLRLNGEDLKLVSVHINDEPWTAWKEEEGALVISNLPERFTLKIINEISPAANTALEGLYQSGDALCTQCEAEGFRHITYYLDRPDVLARFTTKIIADKIKYPFLLSNGNRVAQGELENGRHWVQWQDPFPKPCYLFALVAGDFDVLRDTFTTRSGREVALELYVDRGNLDRAPWAMTSLKNSMKWDEERFGLEYDLDIYMIVAVDFFNMGAMENKGLNIFNSKYVLARTDTATDKDYLDIERVIGHEYFHNWTGNRVTCRDWFQLSLKEGLTVFRDQEFSSDLGSRAVNRINNVRTMRGLQFAEDASPMAHPIRPDMVIEMNNFYTLTVYEKGAEVIRMIHTLLGEENFQKGMQLYFERHDGSAATCDDFVQAMEDASNVDLSHFRRWYSQSGTPIVTVKDDYNPETEQYTLTISQRTPATPDQAEKQPLHIPFAIELYDNEGKVIPLQKGGHPVNSVLNVTQAEQTFVFDNVYFQPVPALLCEFSAPVKLEYKWSDQQLTFLMRHARNDFSRWDAAQSLLATYIKLNVARHQQGQPLSLPVHVADAFRAVLLDEKIDPALAAEILTLPSVNEMAELFDIIDPIAIAEVREALTRTLATELADELLAIYNANYQSEYRVEHEDIAKRTLRNACLRFLAFGETHLADVLVSKQFHEANNMTDALAALSAAVAAQLPCRDALMQEYDDKWHQNGLVMDKWFILQATSPAANVLETVRGLLQHRSFTMSNPNRIRSLIGAFAGSNPAAFHAEDGSGYLFLVEMLTDLNSRNPQVASRLIEPLIRLKRYDAKRQEKMRAALEQLKGLENLSGDLYEKITKALA
|
O=C([C@@H](C[P@](=O)([C@@H](N)C)O)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1
| 0.00825
| 8.083546
|
C[C@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
| 1.011302
|
KPDKLVVWENADDGVQLNNTKKWAGEFTKKTGIQVEVVPVALLKQQEKLTLDGPAGKGADLVTWPHDRLGEAVTKGLLQPIQVDNSVKNQFDDVAMKALTYGGKLYGLPKAIESVALIYNKKLMGQVPATYDELFQYAKANNKPDEQKYGVLFEANNFYYTYFLFAAKGAAVFKEQDGTLDPNEIGLNSPEAVQGMNEVQKWFTEARLPQSLKADTVNGLFKSGKVAAVINGPWAIKDYQAAGINVGVAPLPKIDGKDAQTFIGVKGWYLSAYSKYPKYATELMQFLTSKEALASRFKETGEIPPQKELLNDPMIKNNPVVNGFAKQASKGVPMPSIPEMGVVWEPINNAHTFVAQGKQTPEQALNDAVKIMKEKIQTMKQ
|
OC[C@H]1OC[C@@H]([C@H]([C@@H]1O)O)O
| 0.23
| 6.638272
|
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
| 0.084768
|
VMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIKDL
|
N#C[C@H]1CC(=O)NC(=O)N1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
| 29
| 4.537602
|
N#C[C@H]1CC(=O)NC(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.261927
|
VMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVANIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIKDL
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COP(=O)(O)O
| 29
| 4.537602
|
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -1.261927
|
MDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIAAFAVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIES
|
N#C[C@H]1CC(=O)NC(=O)N1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)COP(=O)(O)O
| 29
| 4.537602
|
N#C[C@H]1CC(=O)NC(=O)N1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.261927
|
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWRNLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPVVLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNVPRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
|
CCS(=O)(=O)N[C@@H](C(=O)N[C@H](C(=O)NCc1ccc(cc1)C(=N)N)CCC(=O)N)CC1=CN=C2C1=CC(=CC2)OCc1cccc(c1)C(=O)O
| 0.039
| 7.408936
|
CCS(=O)(=O)N[C@H](CC1=CN=C2CC=C(OCc3cccc(C(=O)O)c3)C=C12)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
| 0.578824
|
ERTLVILGATGSIGTQTLDVLKKVKGIRLIGISFHSNLELAFKIVKEFNVKNVAITGDVEFEDSSINVWKGSHSIEEMLEALKPDITMVAVSGFSGLRAVLASLEHSKRVCLANKESLVCGGFLVKKKLKEKGTELIPVDSEHSAIFQVMEPEVEKVVLTASGGALRDWKISKIDRARPEDVLKHPVWNMGARITVDSATMVNKAFEVLEAMELFELPFEKIEVKIHREGLVHGAVVLPDGNVKMVVSPPDMRIPISYALFYPRRVALEPFFLRTISLSFEDPDPEKYPAFFLLKEIKDSYALRTAFNAADEVAVEAFLKGRIRFGGIHRVIEKTLEEFQGYPQPRTLDDVERIHFEAIKKAERVTEWLS
|
CP(=O)(O)O
| 0.1
| 7
|
CP(=O)(O)O
| 0.316664
|
TLVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKAC
|
Fc1ccc(cc1)Sc1ccc(nc1C(=O)Nc1scc(n1)C)Sc1nncn1C
| 0.25
| 6.60206
|
Cc1csc(NC(=O)c2nc(Sc3nncn3C)ccc2Sc2ccc(F)cc2)n1
| 0.061553
|
AELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSR
|
O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 100
| 4
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.606573
|
AELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRK
|
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 75
| 4.124939
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.526477
|
AELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEQPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRK
|
O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 2,200
| 2.657577
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
| -2.467172
|
GAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEQPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMS
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@](=O)(CP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 2,200
| 2.657577
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
| -2.467172
|
LHMVKVALAGCPNVGKTSLFNALTGTKQYVANWPGVTVEKKEGVFTYKGYTINLIDLPGTYSLGYSSIDEKIARDYLLKGDADLVILVADSVNPEQSLYLLLEILEMEKKVILAMTAIDEAKKTGMKIDRYELQKHLGIPVVFTSSVTGEGLEELKEKIVEYAQKNTILHRMILDYGEKVESEIKKVENFLRDKKLRINPRYFALKYLSGDPEFYSEGVKLGLPELSEEERIGYRLLIAKRKREYVENVVKEAFA
|
O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(N)nc2=O
| 14.8
| 4.829738
|
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
| -1.074645
|
MLPGTFFEVLKNEGVVAIATQGEDGPHLVNTWNSYLKVLDGNRIVVPVGGMHKTEANVARDERVLMTLGSRKVAGRNGPGTGFLIRGSAAFRTDGPEFEAIARFKWARAALVITVVSAEQTK
|
O=c1[nH]c(=O)c2c([nH]1)N(C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C1=CC(=C(CC1=N2)C)C
| 0.00112
| 8.950782
|
CC1=C(C)CC2=Nc3c([nH]c(=O)[nH]c3=O)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)C2=C1
| 1.567269
|
DVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYAKDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHS
|
Nc1sc2c(n1)c1cc(ccc1cc2)OP(=O)(O)O
| 0.013
| 7.886056
|
Nc1nc2c(ccc3ccc(OP(=O)(O)O)cc32)s1
| 0.884696
|
HVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKE
|
CCOc1ccc(cc1)N[C@@H]1[C@@H](C)C(=Nc2n1ncc2)N[C@H]1CCCNC1
| 0.126
| 6.89963
|
CCOc1ccc(N[C@@H]2[C@@H](C)C(N[C@H]3CCCNC3)=Nc3ccnn32)cc1
| 0.252318
|
HVKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLKE
|
CCOc1ccc(cc1)N[C@@H]1[C@H](C)C(=Nc2n1ncc2)N[C@H]1CCCNC1
| 0.126
| 6.89963
|
CCOc1ccc(N[C@@H]2[C@H](C)C(N[C@H]3CCCNC3)=Nc3ccnn32)cc1
| 0.252318
|
VKSGLQIKKNAIIDDYKVTSQVLGLGINGKVLQIFNKRTQEKFALKMLQDCPKARREVELHWRASQCPHIVRIVDVYENLYAGRKCLLIVMECLDGGELFSRIQDRGDQAFTEREASEIMKSIGEAIQYLHSINIAHRDVKPENLLYTSKRPNAILKLTDFGFAKETTSYVAPEVLYDKSCDMWSLGVIMYILLCGYPPFYSNSPGMKTRIRMGQYEFPNPEWSEVSEEVKMLIRNLLKTEPTQRMTITEFMNHPWIMQSTKVPQTPLHTSRVLK
|
CCOc1ccc(cc1)/N=C/1\[C@H](C)C(=Nc2n1ncc2)N[C@H]1CCCNC1
| 0.126
| 6.89963
|
CCOc1ccc(/N=C2\[C@H](C)C(N[C@H]3CCCNC3)=Nc3ccnn32)cc1
| 0.252318
|
DAWEIPRESIKLVKRLGAGQFGEVWMGYYNNSTKVAVKTLKPGTMSVQAFLEEANLMKTLQHDKLVRLYAVVTREEPIYIITEYMAKGSLLDFLKSDEGGKVLLPKLIDFSAQIAEGMAYIERKNYIHRDLRAANVLVSESLMCKIADFGLARVEGAKFPIKWTAPEAINFGCFTIKSDVWSFGILLYEIVTYGKIPYPGRTNADVMTALSQGYRMPRVENCPDELYDIMKMCWKEKAEERPTFDYLQSVLDDFYTATE
|
CN[C@@H]1C[C@H]2O[C@]([C@@H]1OC)(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3C=NC1=O
| 0.0013
| 8.886057
|
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N=C4
| 1.525775
|
ASWQPSASIPNLLKRAAIMAEIRRFFADRGVLEVETPCMSQATVTDIHLVPFETRFVGPGHSQGMNLWLMTSPEYHMKRLLVAGCGPVFQLCRSFRNEEMGRYHNPEFTMLEWYRPHYDMYRLMNEVDDLLQQVLDCPAAESLSYQQAFLRYLEIDPLSADTLLQLLFTFGVEPNIGKEKPTFVYHFPASQASLAQISTEDHRVAERFEVYYKGIELANGFHELTDAREQQQRFEQDNRKRAARGLPQHPIDQNLIEALKVGMPDCSGVALGVDRLVMLALGAETLAEVIAFSVDRA
|
NCCCC[C@@H](C(=O)NS(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)(O)O)N
| 0.011
| 7.958607
|
NCCCC[C@H](N)C(=O)NS(O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| 0.931207
|
KLQIAVGIIRNENNEIFITRRAADAHMANKLEFPGGKIEMGETPEQAVVRELQEEVGITPQHFSLFEKLEYEFPDRHITLWFWLVERWEGEPWGKEGQPGEWMSLVGLNADDFPPANEPVIAKLKRL
|
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)N1C(=O)N=C2C1=NC(=NC2=O)N
| 0.052
| 7.283997
|
NC1=NC(=O)C2=NC(=O)N([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C2=N1
| 0.498728
|
AHKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAEAKDVFLGMFLYEYARRHPDYSVVLLLRLAKTYETTLEKCCAAADPHECYAKVFDEFKPLVEEPQNLIKQNCELFEQLGEYKFQNALLVRYTKKVPQVSTPTLVEVSRNLGKVGSKCCKHPEAKRMPCAEDYLSVVLNQLCVLHEKTPVSDRVTKCCTESLVNRRPCFSALEVDETYVPKEFNAETFTFHADICTLSEKERQIKKQTALVELVKHKPKATKEQLKAVMDDFAAFVEKCCCFAEEGKKLVAASQAALG
|
CCCCC[C@@H](C/C=C/1\[C@@H](C/C=C\CCCC(=O)O)C=CC1=O)O
| 420
| 3.376751
|
CCCCC[C@H](O)C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
| -2.006125
|
REWKIIDSTLREGEQFEKANFSTQDKVEIAKALDEFGIEYIEVTTPVASPQSRKDAEVLASLGLKAKVVTHIQCRLDAAKVAVETGVQGIDLLFGTSKYLDIPRIIEEAKEVIAYIREAAPHVEVRFSAEDTFRSEEQDLLAVYEAVAPYVDRVGLADTVGVATPRQVYALVREVRRVVGPRVDIEFHGHNDTGCAIANAYEAIEAGATHVDTTILGIGERNGITPLGGFLARMYTLQPEYVRRKYKLEMLPELDRMVARMVGVEIPFNNYITGETAFSHKAGMHLKAIYINPEAYEPYPPEVFGVKGLHYGEEELHRVTQHIKALADRGQLTLEELDRILREWITA
|
NCCCC[C@@H](C(=O)O)N
| 70.699997
| 4.15058
|
NCCCC[C@H](N)C(=O)O
| -1.510039
|
RKVYMDYNATTPLEPEVIQAVTEAMKEAWGNPSSSYVAGRKAKDIINTARASLAKMIGGKPQDIIFTSGGTESNNLVIHSTVRCFHEQQTLGTRPHFITCTVEHDSIRLPLEHLVEDQVAEVTFVPVSKVNGQVEVEDILAAVRPTTCLVTIMLANNETGVIMPISEISRRIKALNQIRAASGLPRVLVHTDAAQALGKRRVDVEDLGVDFLTIVGHKFYGPRIGALYVRGVGKLTPLYPMLFGGGQERNFRPGTENTPMIAGLGKAADLVSENCETYEAHMRDIRDYLEERLEAEFGKRIHLNSRFPGVERLPNTCNFSIQGSQLRGYMVLAQCQTLLASVGASCHSDHEDRPSPVLLSCGIPVDVARNAVRLSVGRSTTRAEVDLIVQDLKQAVNQLEGPV
|
N[C@H](C(=O)O)CS
| 9,600
| 2.017729
|
N[C@@H](CS)C(=O)O
| -2.877365
|
RVSDEEKVRIAAKFITHAPPGEFNEVFNDVRLLLNNDNLLREGAAHAFAQYNMDQFTPVKIEGYDDQVLITEHGDLGNGRFLDPRNKISFKFDHLRKEASDPQPEDTESALKQWRDACDSALRAYVKDHYPNGFCTVYGKSIDGQQTIIACIESHQFQPKNFWNGRWRSEWKFTITPPTAQVAAVLKIQVHYYEDGNVQLVSHKDIQDSVQVSSDVQTAKEFIKIIENAENEYQTAISENYQTMSDTTFKALRRQLPVTRTKIDWNKILS
|
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@H](O)C)C=O)CCC(=O)N)CCC(=O)N)CCCCN)CCCCN)CC(=O)N)CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)N)CC(C)C)CCC(=O)O)Cc1[nH]cnc1)Cc1ccccc1)CCCCN)CC(C)C)CCCN=C(N)N
| 4
| 5.39794
|
CC(C)C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)[C@@H](C)O)[C@@H](C)O
| -0.710383
|
KHSCIAVIDAGSTGSRLHIYSYDTDDTNTPIHIEEIWNKKIKPGFASIQPNSVTIDAYLTMLLADAPIHNIPVYFYATAGMRLLPQSQQKKYYDELEYWFRQQSQWQLVEAKTITGNDEALFDWLAVNYKLDTLKSSVGVMDMGGASVQIVFPMPKNAEISKHNQVELNIYGQNINLYVHSFLGLGQTEMSHQFLNSPSCFANDYPLPDGESGQGNAPSCKEEVTSLMNSVHKVNQQIQPLLALNPVNEWYSIGGISNLASSQLFHFENSELTNQSLLQQGDNQICHQQWDILNGQYPDDEYLYQYCLLSSYYYALMVDGYGINPNQTIHYIPPEQNLDWTIGVVLHRA
|
CCN(c1ncnc2c1ncn2[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=O)(O[P@](=O)(C(P(=O)(O)O)(Br)Br)O)O)CC
| 500
| 3.30103
|
CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)C(Br)(Br)P(=O)(O)O)[C@@H](O)[C@H]1O
| -2.054668
|
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.