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
|
|---|---|---|---|---|---|
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKSLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERAAAELALVPR
|
c1cc(ccc1CC2(CCN(CC2)CC3CCCCC3)C(=O)/C=C(/C(=O)O)O)Cl
| 0.06
| 7.221849
|
O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(CC2CCCCC2)CC1
| 0.458886
|
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKSLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERAAAELALVPR
|
c1ccc(cc1)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)c4c(cccc4Cl)Cl)O
| 0.36
| 6.443697
|
O=C(NCCc1ccccc1)c1nc([C@@H]2CCCN2C(=O)c2c(Cl)cccc2Cl)[nH]c(=O)c1O
| -0.03997
|
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKSLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERAAAELALVPR
|
COCCNC(=O)C1=C(C(=O)NC(=N1)[C@@H]2CCCN2C(=O)COc3ccccc3)O
| 1.6
| 5.79588
|
COCCNC(=O)c1nc([C@@H]2CCCN2C(=O)COc2ccccc2)[nH]c(=O)c1O
| -0.455272
|
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKSLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERAAAELALVPR
|
c1ccc2c(c1)CC(=O)N(C2=O)O
| 15
| 4.823909
|
O=C1Cc2ccccc2C(=O)N1O
| -1.078382
|
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKSLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERAAAELALVPR
|
c1c(cc(c(c1O)O)O)/C=N/NC(=O)c2cc(c(c(c2)O)O)O
| 8.7
| 5.060481
|
O=C(N/N=C/c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
| -0.926721
|
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKSLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERAAAELALVPR
|
CC1=CC(=O)C(=C(O1)C(=O)O)O
| 0.043
| 7.366531
|
Cc1cc(=O)c(O)c(C(=O)O)o1
| 0.55164
|
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKSLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERAAAELALVPR
|
c1cc(ccc1c2cc(c(nc2c3ccc(cc3)F)O)O)F
| 0.041
| 7.387216
|
Oc1cc(-c2ccc(F)cc2)c(-c2ccc(F)cc2)nc1O
| 0.5649
|
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKSLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERAAAELALVPR
|
CC(=O)Nc1cccc(c1)C2=NC(=C(C(=O)N2)O)C(=O)O
| 18.700001
| 4.728158
|
CC(=O)Nc1cccc(-c2nc(C(=O)O)c(O)c(=O)[nH]2)c1
| -1.139766
|
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKSLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERAAAELALVPR
|
c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)O
| 0.43
| 6.366531
|
O=C(O)/C(O)=C/C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
| -0.089439
|
MGSSHHHHHHDYDIPTTENLYFQGHMASMTGGQQMGRGSHSGHPLKPNFVGRDADGNVTVDGRSYPMAESVVATESTIHRSMKEMAQTLANAYKTLKHRDTHNKGNSALAPITDENPLIIISVLKGSYIFTADMVRYLGDCGLPNVVDFIRITSYRGTTKSSGTVQVLDNLRFTELTGKHVLIMEDIADTGRTMKLLVEKIRREYRPASLKVCVLVDKPGGRVVDFKPEFVCLTAPTRYVVGYGFEVNDRYRNYRHVFVLKPEYAKRYPSKL
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
| 2.73
| 5.563838
|
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -0.60403
|
MGSSHHHHHHDYDIPTTENLYFQGHMASMTGGQQMGRGSHSGHPLKPNFVGRDADGNVTVDGRSYPMAESVVATESTIHRSMKEMAQTLANAYKTLKHRDTHNKGNSALAPITDENPLIIISVLKGSYIFTADMVRYLGDCGLPNVVDFIRITSYRGTTKSSGTVQVLDNLRFTELTGKHVLIMEDIADTGRTMKLLVEKIRREYRPASLKVCVLVDKPGGRVVDFKPEFVCLTAPTRYVVGYGFEVNDRYRNYRHVFVLKPEYAKRYPSKL
|
c1[nH+]c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
| 26
| 4.585027
|
O=c1[nH]c(=O)c2[nH+]cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
| -1.231524
|
GHMSKSDYIQNMFQTKSFVDRYKYTEKLTGLYAQTLVDYSGVANTSQKPLIVLDNACGIGAVSSVLNHTLQDEAKKTWKLTCGDLSEGMLETTKRRLQDEGWVNAETKIVNALDTGLPDGHYTHVFVAFGFQSFPDANAALKECFRILASGGILASSTWQNFNWIPIMKAAIETIPGNLPFPTQKEFIALHNAGWDSESYIQSELEKLGFRDVKVIPVPKETSIPIDEFFEVCMMIIPYLLPKFWTEEQRESHEKDVPMVLRQYLQDTYGANGQVPLEAVALITTGLKP
|
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
| 12.48
| 4.903785
|
C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.027175
|
GHMSKSDYIQNMFQTKSFVDRYKYTEKLTGLYAQTLVDYSGVANTSQKPLIVLDNACGIGAVSSVLNHTLQDEAKKTWKLTCGDLSEGMLETTKRRLQDEGWVNAETKIVNALDTGLPDGHYTHVFVAFGFQSFPDANAALKECFRILASGGILASSTWQNFNWIPIMKAAIETIPGNLPFPTQKEFIALHNAGWDSESYIQSELEKLGFRDVKVIPVPKETSIPIDEFFEVCMMIIPYLLPKFWTEEQRESHEKDVPMVLRQYLQDTYGANGQVPLEAVALITTGLKP
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
| 12.6
| 4.89963
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
| -1.029839
|
MEIKETYDFSSIVDLWNKNIGTVYPMNLELFKQNYINDRQRKKIMGAFNGEILIGFVIYKQWTYKSGSLKPNHKIGYINSIIVDINFRHQGIGTKLLDAAEEELINSGVKILRCGSDTYHFFPGIPLECLPSEEFFLVRGYKMQDYFYDLIGDVSKVDFKKPSIKDGFKVNVMKPEDRKGLFEFLEKSFSGRWLEEFIEFFQVGMKERDIVLIKYKTSVIGFSHIYDNKSSFIGPPIYWKALLGHNYGGLGPIGIDKTYRKQGLGRLLLYESLQILKKREVKKMVIDWTEKDIINFYGRFNFMPWKAYRKATKEVKDGKGGGHHHHHH
|
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
| 3
| 5.522879
|
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
| -0.630287
|
MGSSHHHHHHSSGLVPRGSHMMTKHIKILVIGVGVAGPAVAYWLKRFGFSPVLIEKSAAVRKGGQALDIRGIATHIAKEMGIYDQICNMRTQIKCGRYVDVKGNVLHEEQGETFGFRQDDEVEILRGDLVEILMKAIADIPCEFKQSVIKIEQNEDSVTVTYKDGRVENYDLVIAADGIHSATRGMVFSKNEYQLINLGSYVSAFTIPNYLGLDHMELLCESNHKLVTLQSDSQADKAMAGFMFRSKHVLEDIRDEQEQKHFLHASFQNFGWETQNILNRMPESDDFYFDAITQIKMKSWTKGRIALIGDAAYCPSPLSGQGNNLAFVGAYILAGELKKADGDYIQAFTRYNELLHPFVEANQQFGVWVSESFLLKDDEVSKEIAEARSNKILAMIKSVSNSINLPQYE
|
Cc1c2cccc(c2c(c3c1C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C3=O)O)C(=O)N)O)N(C)C)O)O
| 83.199997
| 4.079877
|
Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]1C2
| -1.555366
|
HVTQSSSAITPGQTAELYPGDIKSVLLTAEQIQARIAELGEQIGNDYRELSATTGQDLLLITVLKGAVLFVTDLARAIPVPTQFEFMAVSSYGSSTSSSGVVRILKDLDRDIHGRDVLIVEDVVDSGLTLSWLSRNLTSRNPRSLRVCTLLRKPDAVHANVEIAYVGFDIPNDFVVGYGLDYDERYRDLSYIGTLDPRVYQ
|
c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O)(O)O)NC=NC2=O
| 1.13
| 5.946921
|
O=c1nc[nH]c2c1ncn2CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O)(O)O
| -0.358442
|
HVTQSSSAITPGQTAELYPGDIKSVLLTAEQIQARIAELGEQIGNDYRELSATTGQDLLLITVLKGAVLFVTDLARAIPVPTQFEFMAVSSYGSSTSSSGVVRILKDLDRDIHGRDVLIVEDVVDSGLTLSWLSRNLTSRNPRSLRVCTLLRKPDAVHANVEIAYVGFDIPNDFVVGYGLDYDERYRDLSYIGTLDPRVYQ
|
c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CC=O)CCP(=O)(O)O)N=C(NC2=O)N
| 1.6
| 5.79588
|
Nc1nc2c(ncn2CCN(CCN(CC=O)CCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1
| -0.455272
|
MHGKLIGVGVGPGDSELLTLRAVNVLRSVPVICAPRSSSERESIALSIVEDILTERRDGCRILDPVFPMTDDRDELESHWDSAARMVAAELEDGRDVAFITLGDPSIYSTFSYLQQRIEDMGFKTEMVPGVTSFTACAATAGRTLVEGDEILLVVPRVDDRFERVLRDVDACVIMKTSRHGRRAMEVVESDPRGKDVVSVANCSMDDEVVERGFASGGGYLATTLVRFREQS
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
| 0.645
| 6.19044
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
| -0.202328
|
MGSSHHHHHHSSGRENLYFQGEYDYTDFINYYDKFKVIVYNVLKKLPLNDEIRKPVIEYYLNCIDYNVKKGKHIRGKILVLISSLSSAYSNIKRDSIYLLGWVVEAIQALILIADDIMDSGKFRRGAPCWYIVHGQSNAINDIFFLKMLSLSLIFELSSVFGNDIVMKIQKIYNESIFFTVLGQHLDLSYFDLSKADKISERYFSMVEMKTSRYTFYMPVFFGLTLSEIQVSSAQLNLIEAILYKLGEFYQVHNDVSDYLFNDSNADDICRFKLTWPLQKSFEIADEEMKLKISENYGKNSSLVKDCYNLLKINEHYLEYQRNALDYLIKLVKDITDDSLQKVFIHLIHQISELITNSRSNADSNNSL
|
c1cc(cnc1)CC(O)(P(=O)(O)O)P(=O)(O)O
| 0.00038
| 9.420217
|
O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
| 1.868214
|
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDTTSVVKDSQVGTVNYMPPEAIKDMSSSRENGKSKSKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
|
CC(C)(C)CNc1c2c(ccn1)cnc(n2)Nc3ccc(cc3OC)c4cnn(c4)C
| 0.0005
| 9.30103
|
COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NCC(C)(C)C)c2n1
| 1.791806
|
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDTTSVVKDSQVGTVNYMPPEAIKDMSSSRENGKSKSKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
|
CCOc1cc(ccc1Nc2ncc3cc(nc(c3n2)NCC(C)(C)C)C)c4nncn4C
| 110
| 3.958607
|
CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
| -1.633109
|
QSMSVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDTTSVVKDSQVGTVNYMPPEAIKDMSSSRENGKSKSKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQ
|
CN1CCC(CC1)Oc2ccc(c(c2)OC)Nc3nccc(n3)c4c[nH]c5c4ccnc5
| 0.02
| 7.69897
|
COc1cc(OC2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3cnccc23)n1
| 0.764759
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
CN1CCN(CC1)CCCOc2cc3c(cc2OC)c(c(cn3)C#N)Nc4cc(c(cc4Cl)Cl)OC
| 0.003
| 8.522879
|
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
| 1.292949
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
c1cc(c(c(c1)F)NC(=S)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
| 0.014
| 7.853872
|
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
| 0.864063
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
CN1CCN(CC1)CCOc2cc3c(c(c2)OC4CCOCC4)c(ncn3)Nc5c(ccc6c5OCO6)Cl
| 11
| 4.958607
|
CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
| -0.99203
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
CCS(=O)(=O)Nc1ccc2c(c1)C(C(=O)N2)/C(=N/c3ccc(cc3)CN4CCCCC4)/c5ccccc5
| 0.01
| 8
|
CCS(=O)(=O)Nc1ccc2c(c1)C(/C(=N/c1ccc(CN3CCCCC3)cc1)c1ccccc1)C(=O)N2
| 0.957743
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
c1cc2c(cc1CN3CCOCC3)nc([nH]2)c4c(c[nH]n4)NC(=O)NC5CC5
| 0.46
| 6.337242
|
O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1
| -0.108216
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
| 1.3
| 5.886056
|
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
| -0.397462
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C2/c3cc(ccc3NC2=O)F)C
| 0.21
| 6.677781
|
CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
| 0.110096
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
c1ccc(c(c1)c2nc(nc(n2)N)N)O
| 0.023
| 7.638272
|
Nc1nc(N)nc(-c2ccccc2O)n1
| 0.725847
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
c1cc2c(c3c1ncs3)/C(=C/c4cnc[nH]4)/C(=O)N2
| 0.019
| 7.721246
|
O=C1Nc2ccc3ncsc3c2/C1=C/c1cnc[nH]1
| 0.77904
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
c1c[nH]c2c1cc(cn2)c3c4c(ncnc4n(n3)C5CCCC5)N
| 0.086
| 7.065502
|
Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
| 0.358656
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
CN1CCN(CC1)c2ccc(cc2)C(=O)Nc3c4c([nH]n3)CN(C4)C(=O)[C@@H](c5ccccc5)OC
| 0.16
| 6.79588
|
CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
| 0.185807
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
COCCOc1ccc2c(c1)ncn2c3ccc4cccc(c4n3)N5CCC(CC5)N
| 0.26
| 6.585027
|
COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1
| 0.050633
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
| 0.004
| 8.39794
|
CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
| 1.212854
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cc(nc(n3)C)N4CCN(CC4)CCO)Cl
| 7.4
| 5.130768
|
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
| -0.881661
|
GPLGSEFMAHSPVQSGLPGMQNLKADPEELFTKLEKIGKGSFGEVFKGIDNRTQKVVAIKIIDLEEAEDEIEDIQQEITVLSQCDSPYVTKYYGSYLKDTKLWIIMEYLGGGSALDLLEPGPLDETQIATILREILKGLDYLHSEKKIHRDIKAANVLLSEHGEVKLADFGVAGQLTDTQIKRNTFVGTPFWMAPEVIKQSAYDSKADIWSLGITAIELARGEPPHSELHPMKVLFLIPKNNPPTLEGNYSKPLKEFVEACLNKEPSFRPTAKELLKHKFILRNAKKTSYLTELIDRYKRWKAEQSHDDS
|
CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c3c2ccc(c3)Nc4ncc(c(n4)NC5CCC5)C(F)(F)F
| 0.023
| 7.638272
|
CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12
| 0.725847
|
MSGGRSVARVYANVNEKLGRSWWDYDNLVVQWGVQDNYEIVRKVGRGKYSEVFESIHLPTDSKCIVKVLKPVKKKKIKREIKILQNLAGGPNVVGLLDVVRDSQSKTPSIVTEYVNNTEFKTLYPKFSDFDVRYYIFELLKALDFCHSKGIMHRDVKPHNVMIDHEKRTLRLIDWGLAEFYHPGTEYNVRVASRYFKGPELLVDFQEYDYSLDMWSLGCMFASMIFRKEPFFHGHDNADQLVKIAKVLGTDELYTYLERYDIDLDAQFDDILGRYPRKPWSRFVSSENQRYISSEAIDFLDKLLRYDHQERLTAEEAKEHPYFEPVRQAAAQASASQP
|
c1cc(cc(c1)Cl)Nc2c3ccncc3c4ccc(cc4n2)C(=O)O
| 0.0601
| 7.221126
|
O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
| 0.458423
|
MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPSSLEHHHHHH
|
C(C(=O)O)C(CC(=O)O)(C(=O)O)O
| 150,000
| 0.823909
|
O=C(O)CC(O)(CC(=O)O)C(=O)O
| -3.642698
|
MLGSILPFNEETADRVSAYCEKNSHGIPDALVEHWEWTRTRFPDADKMSSRLQGSWMIFTARDRKPKRILEIGCYSGYSALAWYEGTRDTKAEIVTLEYSPKMIAASREAFKKYGVGDRVKLIEGPAENTLKTLEGEFDLIFVDANKDGYAGYVKTILDQGLLSANGIILCDNVFARGLTIGPDCAPWLNDHVRPYWNGCGQALDKFSAGLMEDPRIDVLLLPVFDGVTQIRWKDGAQRA
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
| 3.2
| 5.49485
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
| -0.648256
|
MLGSILPFNEETADRVSAYCEKNSHGIPDALVEHWEWTRTRFPDADKMSSRLQGSWMIFTARDRKPKRILEIGCYSGYSALAWYEGTRDTKAEIVTLEYSPKMIAASREAFKKYGVGDRVKLIEGPAENTLKTLEGEFDLIFVDANKDGYAGYVKTILDQGLLSANGIILCDNVFARGLTIGPDCAPWLNDHVRPYWNGCGQALDKFSAGLMEDPRIDVLLLPVFDGVTQIRWKDGAQRA
|
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
| 21
| 4.677781
|
C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.172062
|
SNAMNSQLTLRALERGDLRFIHNLNNNRNIMSYWFEEPYESFDELEELYNKHIHDNAERRFVVEDAQKNLIGLVELIEINYIHRSAEFQIIIAPEHQGKGFARTLINRALDYSFTILNLHKIYLHVAVENPKAVHLYEECGFVEEGHLVEEFFINGRYQDVKRMYILQSKYLNRSE
|
CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
| 610
| 3.21467
|
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
| -2.110031
|
GGGTGETLGEKWKARLNQMSALEFYSYKKSGITEVCREEARRALKDGVATGGHAVSRGSAKLRWLVERGYLQPYGKVIDLGCGRGGWSYYAATIRKVQEVKGYTKGGPGHEEPMLVQSYGWNIVRLKSGVDVFHMAAEPCDTLLCDIGESSSSPEVEEARTLRVLSMVGDWLEKRPGAFCIKVLCPYTSTMMETLERLQRRYGGGLVRVPLSRNSTHEMYWVSGAKSNTIKSVSTTSQLLLGRMDGPRRPVKYEEDVNLGSGTRAVVS
|
c1cc(ccc1CN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)F
| 24.299999
| 4.614394
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc(F)cc2)[C@@H](O)[C@H]1O
| -1.212698
|
MVFAVDIIRHGDRTPIVALPTVNYQWQEGLGQLTAEGMQQEYKMGVAFRKKYIEELHLLPEHYEYGTIYVRSTDYARTLMSAQSLLMGLYPPGTGPSIPAGTSALPHAFQPIPVFSAPSKYDEVIIQQVDRKERKKLMEQYVFSTREWQQKNNELKDKYPLWSRLTGINIDTLEDLETVGHTLYVHQIHNAPMPEGLASNDIETIINSAEWAFMAQEKPQQIANVYSSKLMTNIADYLNSGSMKKSKLKYVLLSAHDTTIASVLSFLGAPLEKSPPYASNVNFSLYDNGANYYTVKITYNGNPVLIPACGGSVCELQQLVNLVHDSKNLEHHHHHH
|
[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
| 4.3
| 5.366531
|
O=C(O)[C@H](O)[C@@H](O)C(=O)O
| -0.730518
|
GPLSGPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGEETVEER
|
c1cc(ccc1c2ccc3c(c2)NC(=O)C(=C3)O)F
| 0.5
| 6.30103
|
O=c1[nH]c2cc(-c3ccc(F)cc3)ccc2cc1O
| -0.131431
|
GPLSGPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSERGEETVEER
|
c1ccc(cc1)C(=O)CC(=O)C(=O)O
| 2.7
| 5.568636
|
O=C(O)C(=O)CC(=O)c1ccccc1
| -0.600953
|
SNATEELTTVRDACARTLENTARTLHLGASGTEFVAAFRAMTDHWGAARPHDLPLSDVSPDGSPVEYAVDLGGLAPALQFAMEPLTAGVPARDPLAARAIMPLLAGRYGADATRWSALADRLLPDDAHGPHVSMYGAEVRAGAPIRFKAWFYLNVTGPDGAFNLLYSALERMGTTHLWPVVQAHVHRAGEDVPFLLSLDLSDDPAARVKVYFRHFAADVEEVAAVLKAYPGFEPGEVRAFCKVMMGGRRRFSDQPAVTCVSLLDAQTFDRTAATLYVPLWTYAEHDGEVRQRVHRTLAAWPEALYRYDSVLAGIAHRGLDAGTGIHNYISWQPGRTRPRMKVYLSPEMHDVTPPPLGVSQQHHLSGQTTARGRTE
|
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
| 1.1
| 5.958607
|
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
| -0.350951
|
SNATEELTTVRDACARTLENTARTLHLGASGTEFVAAFRAMTDHWGAARPHDLPLSDVSPDGSPVEYAVDLGGLAPALQFAMEPLTAGVPARDPLAARAIMPLLAGRYGADATRWSALADRLLPDDAHGPHVSMYGAEVRAGAPIRFKAWFYLNVTGPDGAFNLLYSALERMGTTHLWPVVQAHVHRAGEDVPFLLSLDLSDDPAARVKVYFRHFAADVEEVAAVLKAYPGFEPGEVRAFCKVMMGGRRRFSDQPAVTCVSLLDAQTFDRTAATLYVPLWTYAEHDGEVRQRVHRTLAAWPEALYRYDSVLAGIAHRGLDAGTGIHNYISWQPGRTRPRMKVYLSPEMHDVTPPPLGVSQQHHLSGQTTARGRTE
|
CC(=CCS[P@@](=O)(O)OP(=O)(O)O)C
| 1
| 6
|
CC(C)=CCS[P@@](=O)(O)OP(=O)(O)O
| -0.324415
|
SNATEELTTVRDACARTLENTARTLHLGASGTEFVAAFRAMTDHWGAARPHDLPLSDVSPDGSPVEYAVDLGGLAPALQFAMEPLTAGVPARDPLAARAIMPLLAGRYGADATRWSALADRLLPDDAHGPHVSMYGAEVRAGAPIRFKAWFYLNVTGPDGAFNLLYSALERMGTTHLWPVVQAHVHRAGEDVPFLLSLDLSDDPAARVKVYFRHFAADVEEVAAVLKAYPGFEPGEVRAFCKVMMGGRRRFSDQPAVTCVSLLDAQTFDRTAATLYVPLWTYAEHDGEVRQRVHRTLAAWPEALYRYDSVLAGIAHRGLDAGTGIHNYISWQPGRTRPRMKVYLSPEMHDVTPPPLGVSQQHHLSGQTTARGRTE
|
c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N
| 4.4
| 5.356547
|
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
| -0.736919
|
MLPRPSGTYAGLPIADYGDAPPLSTKTMFWRTSPEKLPPGAWEPAYLGSKDERVDGPSLQQVMRDQLKPYSEPRGLLPPQEILDAVCDAIENRLENTLEPQKPWTFKKACESLDKNTSSGYPYHKQKSKDWTGSAFIGDLGDQATHANNMYEMGKSMRPIYTAALKDELVKPDKIYGKIKKRLLWGSDLGTMIRAARAFGPFCDALKETCIFNPIRVGMSMNEDGPFIFARHANFRYHMDADYTRWDSTQQRAILKRAGDIMVRLSPEPDLARVVMDDLLAPSLLDVGDYKIVVEEGLPSGCPCTTQLNSLAHWILTLCAMVEVTRVDPDIVMQESEFSFYGDDEVVSTNLELDMVKYTMALRRYGLLPTRADKEEGPLERRQTLQGISFLRRAIVGDQFGWYGRLDRASIDRQLLWTKGPNHQNPFETLPGHAQRPSQLMALLGEAAMHGEKYYRTVASRVSKEAAQSGIEMVVPRHRSVLRWVRFGTMDAETPQERSAVFVNEDELEHHHHHH
|
Cc1ccc(cc1NC(=O)c2cccc(c2)NC(=O)Nc3cccc(c3)C(=O)Nc4cc(ccc4C)C(=O)Nc5ccc(c6c5c(cc(c6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C(=O)Nc7ccc(c8c7c(cc(c8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
| 0.07
| 7.154902
|
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
| 0.415968
|
MLPRPSGTYAGLPIADYGDAPPLSTKTMFWRTSPEKLPPGAWEPAYLGSKDERVDGPSLQQVMRDQLKPYSEPRGLLPPQEILDAVCDAIENRLENTLEPQKPWTFKKACESLDKNTSSGYPYHKQKSKDWTGSAFIGDLGDQATHANNMYEMGKSMRPIYTAALKDELVKPDKIYGKIKKRLLWGSDLGTMIRAARAFGPFCDALKETCIFNPIRVGMSMNEDGPFIFARHANFRYHMDADYTRWDSTQQRAILKRAGDIMVRLSPEPDLARVVMDDLLAPSLLDVGDYKIVVEEGLPSGCPCTTQLNSLAHWILTLCAMVEVTRVDPDIVMQESEFSFYGDDEVVSTNLELDMVKYTMALRRYGLLPTRADKEEGPLERRQTLQGISFLRRAIVGDQFGWYGRLDRASIDRQLLWTKGPNHQNPFETLPGHAQRPSQLMALLGEAAMHGEKYYRTVASRVSKEAAQSGIEMVVPRHRSVLRWVRFGTMDAETPQERSAVFVNEDELEHHHHHH
|
Cc1ccc(cc1NC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)O)S(=O)(=O)O
| 0.115
| 6.939302
|
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc([N+](=O)[O-])c1
| 0.277752
|
MLPRPSGTYAGLPIADYGDAPPLSTKTMFWRTSPEKLPPGAWEPAYLGSKDERVDGPSLQQVMRDQLKPYSEPRGLLPPQEILDAVCDAIENRLENTLEPQKPWTFKKACESLDKNTSSGYPYHKQKSKDWTGSAFIGDLGDQATHANNMYEMGKSMRPIYTAALKDELVKPDKIYGKIKKRLLWGSDLGTMIRAARAFGPFCDALKETCIFNPIRVGMSMNEDGPFIFARHANFRYHMDADYTRWDSTQQRAILKRAGDIMVRLSPEPDLARVVMDDLLAPSLLDVGDYKIVVEEGLPSGCPCTTQLNSLAHWILTLCAMVEVTRVDPDIVMQESEFSFYGDDEVVSTNLELDMVKYTMALRRYGLLPTRADKEEGPLERRQTLQGISFLRRAIVGDQFGWYGRLDRASIDRQLLWTKGPNHQNPFETLPGHAQRPSQLMALLGEAAMHGEKYYRTVASRVSKEAAQSGIEMVVPRHRSVLRWVRFGTMDAETPQERSAVFVNEDELEHHHHHH
|
C1=CN(C(=S)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
| 0.865
| 6.062984
|
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=S)[nH]1
| -0.284037
|
MLPRPSGTYAGLPIADYGDAPPLSTKTMFWRTSPEKLPPGAWEPAYLGSKDERVDGPSLQQVMRDQLKPYSEPRGLLPPQEILDAVCDAIENRLENTLEPQKPWTFKKACESLDKNTSSGYPYHKQKSKDWTGSAFIGDLGDQATHANNMYEMGKSMRPIYTAALKDELVKPDKIYGKIKKRLLWGSDLGTMIRAARAFGPFCDALKETCIFNPIRVGMSMNEDGPFIFARHANFRYHMDADYTRWDSTQQRAILKRAGDIMVRLSPEPDLARVVMDDLLAPSLLDVGDYKIVVEEGLPSGCPCTTQLNSLAHWILTLCAMVEVTRVDPDIVMQESEFSFYGDDEVVSTNLELDMVKYTMALRRYGLLPTRADKEEGPLERRQTLQGISFLRRAIVGDQFGWYGRLDRASIDRQLLWTKGPNHQNPFETLPGHAQRPSQLMALLGEAAMHGEKYYRTVASRVSKEAAQSGIEMVVPRHRSVLRWVRFGTMDAETPQERSAVFVNEDELEHHHHHH
|
Cc1c(c(c(c(n1)/N=N/c2cc3c(cc(cc3S(=O)(=O)O)[N+](=O)[O-])c(c2)S(=O)(=O)O)COP(=O)(O)O)C=O)O
| 0.88
| 6.055517
|
Cc1nc(/N=N/c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
| -0.288824
|
MAAPQLFRALVSAQWVAEALKAPRSSQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRSSDHTSPYDHMLPNATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRHWLNQNLPISSGKSHSEPAEFSAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTNEGLEKSPEEIKRLFKEKKVDLSKPLVATCGSGVTASHVVLGAFLSGKSDVPVYDGSWVEWYMRAQPEHIISEGRGKTQ
|
c1ccc2c(c1)C(=O)NC(=N2)SCC(=O)Nc3c(ccs3)C(=O)N
| 3
| 5.522879
|
NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1
| -0.630287
|
MAAPQLFRALVSAQWVAEALKAPRSSQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRSSDHTSPYDHMLPNATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRHWLNQNLPISSGKSHSEPAEFSAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTNEGLEKSPEEIKRLFKEKKVDLSKPLVATCGSGVTASHVVLGAFLSGKSDVPVYDGSWVEWYMRAQPEHIISEGRGKTQ
|
CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3c2cccc3
| 0.5
| 6.30103
|
Cc1cc(=O)[nH]c(SCC(=O)c2cccc3ccccc23)n1
| -0.131431
|
MAHHHHHHDEVDMPGTKRFQHVIETPEPGKWELSGYEAAVPITEKSNPLTQDLDKADAENIVRLLGQCDAEIFQEEGQALSTYQRLYSESILTTMVQVAGKVQEVLKEPDGGLVVLSGGGTSGRMAFLMSVSFNQLMKGLGQKPLYTYLIAGGDRSVVASREGTEDSALHGIEELKKVAAGKKRVIVIGISVGLSAPFVAGQMDCCMNNTAVFLPVLVGFNPVSMARNDPIEDWSSTFRQVAERMQKMQEKQKAFVLNPAIGPEGLSGSSRMKGGSATKILLETLLLAAHKTVDQGIAASQRCLLEILRTFERAHQVTYSQSPKIATLMKSVSTSLEKKGHVYLVGWQTLGIIAIMDGVECIHTFGADFRDVRGFLIGDHSDMFNQKAELTNQGPQFTFSQEDFLTSILPSLTEIDTVVFIFTLDDNLTEVQTIVEQVKEKTNHIQALAHSTVGQTLPIPLKKLFPSIISITWPLLFFEYEGNFIQKFQRELSTKWVLNTVSTGAHVLLGKILQNHMLDLRISNSKLFWRALAMLQRFSGQSKARCIESLLRAIHFPQPLSDDIRAAPISCHVQVAHEKEQVIPIALLSLLFRCSITEAQAHLAAAPSVCEAVRSALAGPGQKRTADPLEILEPDVQ
|
C[C@H]1COCCN1C[C@H]2CN(CCN2c3ccc(cc3)[C@](C)(C(F)(F)F)O)S(=O)(=O)c4cccs4
| 0.007
| 8.154902
|
C[C@H]1COCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc([C@@](C)(O)C(F)(F)F)cc1
| 1.057047
|
MAHHHHHHDEVDMPGTKRFQHVIETPEPGKWELSGYEAAVPITEKSNPLTQDLDKADAENIVRLLGQCDAEIFQEEGQALSTYQRLYSESILTTMVQVAGKVQEVLKEPDGGLVVLSGGGTSGRMAFLMSVSFNQLMKGLGQKPLYTYLIAGGDRSVVASREGTEDSALHGIEELKKVAAGKKRVIVIGISVGLSAPFVAGQMDCCMNNTAVFLPVLVGFNPVSMARNDPIEDWSSTFRQVAERMQKMQEKQKAFVLNPAIGPEGLSGSSRMKGGSATKILLETLLLAAHKTVDQGIAASQRCLLEILRTFERAHQVTYSQSPKIATLMKSVSTSLEKKGHVYLVGWQTLGIIAIMDGVECIHTFGADFRDVRGFLIGDHSDMFNQKAELTNQGPQFTFSQEDFLTSILPSLTEIDTVVFIFTLDDNLTEVQTIVEQVKEKTNHIQALAHSTVGQTLPIPLKKLFPSIISITWPLLFFEYEGNFIQKFQRELSTKWVLNTVSTGAHVLLGKILQNHMLDLRISNSKLFWRALAMLQRFSGQSKARCIESLLRAIHFPQPLSDDIRAAPISCHVQVAHEKEQVIPIALLSLLFRCSITEAQAHLAAAPSVCEAVRSALAGPGQKRTADPLEILEPDVQ
|
c1cc(sc1)S(=O)(=O)N2CCN(CC2)c3ccc(cc3)C(C(F)(F)F)(C(F)(F)F)O
| 1.42
| 5.847712
|
O=S(=O)(c1cccs1)N1CCN(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)CC1
| -0.422044
|
GSEQIKEIKKEQLSGSPWILLRENEVSTLYKGEYHRAPVAIKVFKKLQAGSIAIVRQTFNKEIKTMKKFESPNILRIFGICIDETVTPPQFSIVMEYCELGTLRELLDREKDLTLGKRMVLVLGAARGLYRLHHSEAPELHGKIRSSNFLVTQGYQVKLAGFELRKTQTSMSLGTTRAATDRVKSTAYLSPQELEDVFYQYDVKSEIYSFGIVLWEIATGDIPFQGCNSEKIRKLVAVKRQQEPLGEDCPSELREIIDECRAHDPSVRPSVDEILKKLSTFSK
|
c1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)F)OC(=O)c3c(nccn3)N
| 0.23
| 6.638272
|
Nc1nccnc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
| 0.084768
|
MTVVTTADTSQLYALAARHGLKLHGPLTVNELGLDYRIVIATVDDGRRWVLRIPRRAEVSAKVEPEARVLAMLKNRLPFAVPDWRVANAELVAYPMLEDSTAMVIQPGSSTPDWVVPQDSEVFAESFATALAALHAVPISAAVDAGMLIRTPTQARQKVADDVDRVRREFVVNDKRLHRWQRWLDDDSSWPDFSVVVHGDLYVGHVLIDNTERVSGMIDWSEARVDDPAIDMAAHLMVFGEEGLAKLLLTYEAAGGRVWPRLAHHIAERLAFGAVTYALFALDSGNEEYLAAAKAQLAAAE
|
CC[C@@H]1[C@@]([C@@H]([C@H]([N@@](C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O
| 0.17
| 6.769551
|
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
| 0.168928
|
MTVVTTADTSQLYALAARHGLKLHGPLTVNELGLDYRIVIATVDDGRRWVLRIPRRAEVSAKVEPEARVLAMLKNRLPFAVPDWRVANAELVAYPMLEDSTAMVIQPGSSTPDWVVPQDSEVFAESFATALAALHAVPISAAVDAGMLIRTPTQARQKVADDVDRVRREFVVNDKRLHRWQRWLDDDSSWPDFSVVVHGDLYVGHVLIDNTERVSGMIDWSEARVDDPAIDMAAHLMVFGEEGLAKLLLTYEAAGGRVWPRLAHHIAERLAFGAVTYALFALDSGNEEYLAAAKAQLAAAE
|
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
| 0.2
| 6.69897
|
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
| 0.12368
|
MTVVTTADTSQLYALAARHGLKLHGPLTVNELGLDYRIVIATVDDGRRWVLRIPRRAEVSAKVEPEARVLAMLKNRLPFAVPDWRVANAELVAYPMLEDSTAMVIQPGSSTPDWVVPQDSEVFAESFATALAALHAVPISAAVDAGMLIRTPTQARQKVADDVDRVRREFVVNDKRLHRWQRWLDDDSSWPDFSVVVHGDLYVGHVLIDNTERVSGMIDWSEARVDDPAIDMAAHLMVFGEEGLAKLLLTYEAAGGRVWPRLAHHIAERLAFGAVTYALFALDSGNEEYLAAAKAQLAAAE
|
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O
| 0.18
| 6.744728
|
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
| 0.153014
|
MLIIGERINGMFGDIKRAIQERDPAPVQEWARRQEEGGARALDLNVGPAVQDKVSAMEWLVEVTQEVSNLTLCLDSTNIKAIEAGLKKCKNRAMINSTNAEREKVEKLFPLAVEHGAALIGLTMNKTGIPKDSDTRLAFAMELVAAADEFGLPMEDLYIDPLILPANVAQDHAPEVLKTLQQIKMLADPAPKTVLGLSNVSQNCQNRPLINRTFLAMAMACGLDAAIADACDEALIETAATAEILLNQTVYCDSFVKMFKTR
|
C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
| 0.79
| 6.102373
|
CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
| -0.258786
|
MLIIGERINGMFGDIKRAIQERDPAPVQEWARRQEEGGARALDLNVGPAVQDKVSAMEWLVEVTQEVSNLTLCLDSTNIKAIEAGLKKCKNRAMINSTNAEREKVEKLFPLAVEHGAALIGLTMNKTGIPKDSDTRLAFAMELVAAADEFGLPMEDLYIDPLILPANVAQDHAPEVLKTLQQIKMLADPAPKTVLGLSNVSQNCQNRPLINRTFLAMAMACGLDAAIADACDEALIETAATAEILLNQTVYCDSFVKMFKTR
|
C[N@@]1[C@H](CNC2=C1C(=O)NC(=N2)N)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
| 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
|
MDSSLANINQIDVPSKYLRLLRPVAWLCFLLPYAVGFGFGITPNASLQHAVLGLLSFAFWMAFSFTINALYDRDVDRLHDGRVKDLNLSMQPLVTGEISVREAWLYCIAFLALSLATAAAINEKFFLAMLGANIIGYVYSAPPRFKAWPVMDVICNALAAVLAFYAGLSIGGAEVPIAIYPAAFFLAATFYIPTAVSDYEFDKKAGLKNTPVFFGPERALKSLYPLSAITVILWAYVFLMAERIEIKVISPLIIAYTLIYTFIINSRWDGEKLNVSPNLILTPFGIISALFIAYGFAVISVLG
|
CC(=CCC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)C
| 3.2
| 5.49485
|
CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O
| -0.648256
|
GPLGSPNSQARPTVIRWSEGGKEVFISGSFNNWSTKIPLIKSHNDFVAILDLPEGEHQYKFFVDGQWVHDPSEPVVTSQLGTINNLIHVK
|
OCC1OC2C(O)C(O)C1OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)O2
| 0.32
| 6.49485
|
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
| -0.007177
|
MVATTSSGGSSVGWPSRLSGVRLHLVTGKGGTGKSTIAAALALTLAAGGRKVLLVEVEGRQGIAQLFDVPPLPYQELKIATAERGGQVNALAIDIEAAFLEYLDMFYNLGIAGRAMRRIGAVEFATTIAPGLRDVLLTGKIKETVVRLDKNKLPVYDAIVVDAPPTGRIARFLDVTKAVSDLAKGGPVHAQSEGVVKLLHSNQTAIHLVTLLEALPVQETLEAIEELAQMELPIGSVIVNRNIPAHLEPQDLAKAAEGEVDADSVRAGLLTAGVKLPDADFAGLLTETIQHATRITARAEIAQQLDALQVPRLELPTVSDGVDLGSLYELSESLAQQGVR
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
| 1.5
| 5.823909
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.437303
|
MVATTSSGGSSVGWPSRLSGVRLHLVTGKGGTGKSTIAAALALTLAAGGRKVLLVEVEGRQGIAQLFDVPPLPYQELKIATAERGGQVNALAIDIEAAFLEYLDMFYNLGIAGRAMRRIGAVEFATTIAPGLRDVLLTGKIKETVVRLDKNKLPVYDAIVVDAPPTGRIARFLDVTKAVSDLAKGGPVHAQSEGVVKLLHSNQTAIHLVTLLEALPVQETLEAIEELAQMELPIGSVIVNRNIPAHLEPQDLAKAAEGEVDADSVRAGLLTAGVKLPDADFAGLLTETIQHATRITARAEIAQQLDALQVPRLELPTVSDGVDLGSLYELSESLAQQGVR
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
| 2.8
| 5.552842
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]1O
| -0.611079
|
GRNRRRTVRSEGIDPEKAKLYQAPYFEKSEDEMNLITKLLTHNVLFSFLNTKDIKVVAGAMQRATFKHDDCIMEAGQTTCNKLYIIQSGHADIIKEGQKVYLKTEGTAVGELELMYDTPVVATVKVCTDELIAWVLDRDTYRNLVMGTAIRRRETYIQFLANVPFLGGLDSYEKLQLADALSSEEFSPGEYIIHYGEEGEWLYIIMEGTVEVIGRDADGEPTKVCEFTQGDHIGELEFLNNHRTVADVVATTHVITAKLNRRHFEMCLGPVIDVLKRCADDPKYEYYQNVLKTGAAQPSYVDDV
|
c1c(c2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CNC2=O)C#N
| 0.057
| 7.244125
|
N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12
| 0.473167
|
MHHHHHHNNDNNTILGFDVNLICDFFLNTERQGPGSPEVTLKALSFIDNLTNKSLIADLGCGTGGQTMILAQHVPGKITGIDFFPGFIERFNKNAEKLNLQNRVKGIVGSMDDLSFEKDSLDLIWSEGAIYNIGFERGLKEWRNYLKPGGYLAVSESVWFTDQRPAEIHDFWMSAYTEIDTVPNKVAQIQKAGYIPVATFILPENCWIEHYFAPQAKAEEIFRRKHAGSRIVEELITSNHHEAELYSKYKAYYGYAFFICKKGFSLRR
|
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
| 22.47191
| 4.64836
|
C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.190923
|
MHHHHHHNNDNNTILGFDVNLICDFFLNTERQGPGSPEVTLKALSFIDNLTNKSLIADLGCGTGGQTMILAQHVPGKITGIDFFPGFIERFNKNAEKLNLQNRVKGIVGSMDDLSFEKDSLDLIWSEGAIYNIGFERGLKEWRNYLKPGGYLAVSESVWFTDQRPAEIHDFWMSAYTEIDTVPNKVAQIQKAGYIPVATFILPENCWIEHYFAPQAKAEEIFRRKHAGSRIVEELITSNHHEAELYSKYKAYYGYAFFICKKGFSLRR
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
| 33.444817
| 4.475671
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
| -1.30163
|
MLILKGTKTVDLSKDELTEIIGQFDRVHIDLGTGDGRNIYKLAINDQNTFYIGIDPVKENLFDISKKIIKKPSKGGLSNVVFVIAAAESLPFELKNIADSISILFPWGTLLEYVIKPNRDILSNVADLAKKEAHFEFVTTYSDSYEEAEIKKRGLPLLSKAYFLSEQYKAELSNSGFRIDDVKELDNEYVKQFNSLWAKRLAFGRKRSFFRVSGHVSKHHHHHHH
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
| 0.6
| 6.221849
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
| -0.182192
|
MESGGFAEDYDPNSSLHHQYYESYSDLAVHRLMLEDAQRMSFYRKSIEQSASIEGKVVVDVGSGTGILSMWAARAGAKHVFSIEASSLSEFQIGVVEDNDLSTKITVLGDTVENIIAGGVANFVNRHKAKLGKCGVAVLLSEWMGFYLFHEGMLPSVIRARNFFQDVNAALGVLQPIEMIPERATVFVAPITCKPYYVQRYKNFWRDVDGLDFSRYGRIEYEVYLEQASPLVECLPPLCLLHEGLSLIELNLSTVQEEVLTSLHNTVHFDLKESAEFQQHAREAGSEGRVSVDGFTVWFDVSYGAHTLSTSPRSPSTHWKQTTILLPREARNEELVSFPVEGGELGVEMHISASDKTLRFYTIELELK
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
| 45
| 4.346787
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
| -1.384255
|
MGSSHHHHHHSSGLVPRGSHMDAATAVELLDAQPQVWHHFLGYINSMTLQCALELDIADVIHRHGHPIPLNQLAAALEIPQTKAPFLSRLMRMLVHLGYFTQVITKPEDENDDVLPSYWLAPLSRLLLKQNPYNARSLTFCSVHEHLVDPWRQMSAWLRTGKEDGKDTPNAFAFAHEGKKVYEVCSEDANFSQLFSEGMAGDSWLFSRALVSKCRDAFEGLSSLVDVGGGTGNTSKVIAETFPNIHCTVFDLPHVVSGPKQTHPNLDYESGNMFTDEIPHADAVLFKWVLCDWPDEPVLKMLKQCKKALTKNGVKGKLMIADHVLDHESCNDSNSMGTSLILDMLFMSFLEGSLRTEKQWAKLFAEAGFKDYKITPVGGLRVLIEVYP
|
COc1cc(ccc1O)/C=C/CO
| 2.94
| 5.531652
|
COc1cc(/C=C/CO)ccc1O
| -0.624663
|
MPFPFGKSHKSPADIVKNLKESMAVLEKQDISDKKAEKATEEVSKNLVAMKEILYGTNEKEPQTEAVAQLAQELYNSGLLSTLVADLQLIDFEGKKDVAQIFNNILRRQIGTRTPTVEYICTQQNILFMLLKGYESPEIALNCGIMLRECIRHEPLAKIILWSEQFYDFFRYVEMSTFDIASDAFATFKDLLTRHKLLSAEFLEQHYDRFFSEYEKLLHSENYVTKRQSLKLLGELLLDRHNFTIMTKYISKPENLKLMMNLLRDKSRNIQFEAFHVFKVFVANPNKTQPILDILLKNQAKLIEFLSKFQNDRTEDEQFNDEKTYLVKQIRDLKRPAQQEA
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
| 0.02
| 7.69897
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| 0.764759
|
MGSSHHHHHHSSGLVPRGSMESGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL
|
c1cc(cc(c1)C(=O)N)C#C[C@@H](CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
| 0.0005
| 9.30103
|
NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
| 1.791806
|
MGSSHHHHHHSSGLVPRGSMESGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL
|
CN1CC(=CC=C1OC)C(=O)N
| 1.8
| 5.744728
|
COC1=CC=C(C(N)=O)CN1C
| -0.488065
|
MGSSHHHHHHSSGLVPRGSMESGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL
|
c1cc(cc(c1)C(=O)N)CCCN(CC[C@@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@H](O2)n3cnc4c3ncnc4N)O)O
| 0.043
| 7.366531
|
NC(=O)c1cccc(CCCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
| 0.55164
|
MRVLIVKTSSMGDVLHTLPALTDAQQAIPGIKFDWVVEEGFAQIPSWHAAVERVIPVAIRRWRKAWFSAPIKAERKAFREALQAKNYDAVIDAQGLVKSAALVTRLAHGVKHGMDWQTAREPLASLFYNRKHHIAKQQHAVERTRELFAKSLGYSKPQTQGDYAIAQHFLTNLPTDAGEYAVFLHATTRDDKHWPEEHWRELIGLLADSGIRIKLPWGAPHEEERAKRLAEGFAYVEVLPKMSLEGVARVLAGAKFVVSVDTGLSHLTAALDRPNITVYGPTDPGLIGGYGKNQMVCRAPGNELSQLTANAVKQFIEENAEKAAMILEHHHHHH
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)F)O)O)N
| 30
| 4.522879
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@H]2F)[C@@H](O)[C@H]1O
| -1.271366
|
MHHHHHHSSGTDDDDKAMATTATEAAKAAPAEQANGNANGEQKTRHSEVGHKSLLKSDDLYQYILDTSVYPREPESMKELREITAKHPWNLMTTSADEGQFLNMLIKLIGAKKTMEIGVYTGYSLLATALALPEDGTILAMDINRENYELGLPCIEKAGVAHKIDFREGPALPVLDDLIADEKNHGSFDFVFVDADKDNYLNYHDRLLKLVKLGGLIGYDNTLWNGSVVLPDDAPMRKYIRFYRDFVLVLNKALAADERVEICQLPVGDGVTLCRRVK
|
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
| 7.32
| 5.135489
|
C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -0.878635
|
MHHHHHHASGLVPRGSHMTRTTALKVLAGKKLTDLDPDEWAKAQASAERILVDVGTGDARTAYRQAIAHPEWLVVGVDPAWQRMTETAVRAARKPAKGGAPNLVLVSSAIETVPAALHGVADEVMVLMPWGKLLRGVVLGEADVLSGLRAVAKPGAPLEISIGTSIWREPIPLEIRDLPELTPETVVSTGLTDRLAALGWQVADVRLVPHTDLDTISSSAARRLGSGATETVLHLRAVAVDPRDPVGTQHPAAESAQDTPEEPQRDV
|
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
| 68
| 4.167491
|
C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.499198
|
GPLGSPNSQARPTVFRWTGGGKEVYLSGSFNNWSKLPLTRSQNNFVAILDLPEGEHQYKFFVDGQWTHDPSEPIVTSQLGTVNNIIQVK
|
OCC1OC2C(O)C(O)C1OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)O2
| 4.44
| 5.352617
|
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
| -0.739439
|
MGMDQQPNPPDVDAFLDSTLVGDDPALAAALAASDAAELPRIAVSAQQGKFLCLLAGAIQARRVLEIGTLGGFSTIWLARGAGPQGRVVTLEYQPKHAEVARVNLQRAGVADRVEVVVGPALDTLPTLAGGPFDLVFIDADKENNVAYIQWAIRLARRGAVIVVDNVIRGGGILAESDDADAVAARRTLQMMGEHPGLDATAIQTVGRKGWDGFALALVRENLYFQGGHHHHHHG
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
| 12.5
| 4.90309
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
| -1.027621
|
MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAINVSLNKNTIPSDVDCVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKITVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP
|
Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)COC)C#N)C(C)C)C#N)N
| 0.042
| 7.376751
|
COCc1ccc(-c2cc(C#N)cc([C@@]3(C(C)C)C(C#N)=C(N)Oc4n[nH]c(C)c43)c2)s1
| 0.558191
|
MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAINVSLNKNTIPSDVDCVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKITVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP
|
Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N
| 0.09
| 7.045757
|
Cc1[nH]nc2c1[C@](c1cc(F)cc(-c3cccc(CCC(=O)O)c3)c1)(C(C)C)C(C#N)=C(N)O2
| 0.345998
|
MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAINVSLNKNTIPSDVDCVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKITVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP
|
Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4cccc(c4)CC(=O)O)C(C)C)C#N)N
| 0.186
| 6.730487
|
Cc1[nH]nc2c1[C@](c1cc(-c3cccc(CC(=O)O)c3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
| 0.143885
|
MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAINVSLNKNTIPSDVDCVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKITVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP
|
Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)S(=O)(=O)N(C)C)C#N)C(C)C)C#N)N
| 0.099
| 7.004365
|
Cc1[nH]nc2c1[C@](c1cc(C#N)cc(-c3ccc(S(=O)(=O)N(C)C)s3)c1)(C(C)C)C(C#N)=C(N)O2
| 0.319462
|
MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAINVSLNKNTIPSDVDCVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKITVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP
|
Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)C(F)(F)F)c4cccc(c4)CCC(=O)O)C(C)C)C#N)N
| 0.165
| 6.782516
|
Cc1[nH]nc2c1[C@](c1cc(-c3cccc(CCC(=O)O)c3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
| 0.17724
|
GPGAGTVGGFIKRQQSKVVQNKVVYYGVGIWRGFMDGYQVHLEIENDIGQPPRLRNVTTNCQSSPWDLSIPIRQWAEDMGVTNNQDYSSKSSRGARYWMHSFRMQGPSKPFGCPVYIIK
|
CN1CN(C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
| 737
| 3.132533
|
CN1CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
| -2.162688
|
MAQPIVFYDIPSNERIKHSPWSPNTWKIRYALNYKGLKYKTEWVEYPDIAGVVQKLGGKPTEKTPDGRDHYTLPVIYDPNTKKVVEDSAAIAKYLDETYPDTPKLFPAGTDAFQAAFLDFAWPVLGFPVFMLVILDTANSLLPRSHDYFRSTREQKFGKKLEELATEEEWAKVEAGLAKLKGYLDANGKGNDLLLMGAQGGITYSDIQIASFFVWAKIIWGEGSEKWKRLISLHDGKWAQFYAQFTKFEQVDV
|
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 261.5
| 3.582528
|
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -1.874205
|
MTDNTYQPAKVWTWDKSAGGAFANINRPVSGPTHEKTLPVGKHPLQLYSLGTPNGQKVTIMLEELLALGVTGAEYDAWLIRIGDGDQFSSGFVEVNPNSKIPALRDHTHNPPIRVFESGSILLYLAEKFGYFLPQDLAKRTETMNWLFWLQGAAPFLGGGFGHFYHYAPVKIEYAINRFTMEAKRLLDVLDKQLAQHKFVAGDEYTIADMAIWPWFGNVVLGGVYDAAEFLDAGSYKHVQRWAKEVGERPAVKRGRIVNRTNGPLNEQLHERHDASDFETNTEDKRQG
|
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 70
| 4.154902
|
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
| -1.507268
|
GHMQLSHRPAETGDLETVAGFPQDRDELFYCYPKAIWPFSVAQLAAAIAERRGSTVAVHDGQVLGFANFYQWQHGDFCALGNMMVAPAARGLGVARYLIGVMENLAREQYKARLMKISCFNANAAGLLLYTQLGYQPRAIAERHDPDGRRVALIQMDKPLEP
|
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=NOC)/c3csc(n3)N)SC1)C(=O)O
| 3.5
| 5.455932
|
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1
| -0.673205
|
GHMQLSHRPAETGDLETVAGFPQDRDELFYCYPKAIWPFSVAQLAAAIAERRGSTVAVHDGQVLGFANFYQWQHGDFCALGNMMVAPAARGLGVARYLIGVMENLAREQYKARLMKISCFNANAAGLLLYTQLGYQPRAIAERHDPDGRRVALIQMDKPLEP
|
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)Cc3cccs3)SC1)C(=O)O
| 16.9
| 4.772113
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1
| -1.111587
|
GHMQLSHRPAETGDLETVAGFPQDRDELFYCYPKAIWPFSVAQLAAAIAERRGSTVAVHDGQVLGFANFYQWQHGDFCALGNMMVAPAARGLGVARYLIGVMENLAREQYKARLMKISCFNANAAGLLLYTQLGYQPRAIAERHDPDGRRVALIQMDKPLEP
|
CO/N=C(/c1ccco1)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O
| 176.699997
| 3.752764
|
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1
| -1.765071
|
GHMQLSHRPAETGDLETVAGFPQDRDELFYCYPKAIWPFSVAQLAAAIAERRGSTVAVHDGQVLGFANFYQWQHGDFCALGNMMVAPAARGLGVARYLIGVMENLAREQYKARLMKISCFNANAAGLLLYTQLGYQPRAIAERHDPDGRRVALIQMDKPLEP
|
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
| 3.9
| 5.408936
|
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
| -0.703334
|
GHMQLSHRPAETGDLETVAGFPQDRDELFYCYPKAIWPFSVAQLAAAIAERRGSTVAVHDGQVLGFANFYQWQHGDFCALGNMMVAPAARGLGVARYLIGVMENLAREQYKARLMKISCFNANAAGLLLYTQLGYQPRAIAERHDPDGRRVALIQMDKPLEP
|
CC1=CC(=O)Oc2c1ccc(c2)OP(=O)(O)O
| 165.300003
| 3.781727
|
Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12
| -1.746503
|
GHMQLSHRPAETGDLETVAGFPQDRDELFYCYPKAIWPFSVAQLAAAIAERRGSTVAVHDGQVLGFANFYQWQHGDFCALGNMMVAPAARGLGVARYLIGVMENLAREQYKARLMKISCFNANAAGLLLYTQLGYQPRAIAERHDPDGRRVALIQMDKPLEP
|
CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)Cc3cccs3
| 49.299999
| 4.307153
|
CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
| -1.409663
|
MGSSHHHHHHDYDIPTTENLYFQGHMASMTGGQQMGRGSHSGHPLKPNFVGRDADGNVTVDGRSYPMAESVVATESTIHRSMKEMAQTLANAYKTLKHRDTHNKGNSALAPITDENPLIIISVLKGSYIFTADMVRYLGDCGLPNVVDFIRITSYRGTTKSSGTVQVLDNLRFTELTGKHVLIMEDIADTGRTMKLLVEKIRREYRPASLKVCVLVDKPGGRVVDFKPEFVCLTAPTRYVVGYGFEVNDRYRNYRHVFVLKPEYAKRYPSKL
|
c1nc2c(n1CCN(CCOCP(=O)(O)O)/C=C/P(=O)(O)O)N=C(NC2=O)N
| 6.54
| 5.184422
|
Nc1nc2c(ncn2CCN(/C=C/P(=O)(O)O)CCOCP(=O)(O)O)c(=O)[nH]1
| -0.847265
|
MIEVKPINAEDTYELRHRILRPNQPIEACMFESDLLRGAFHLGGYYGGKLISIASFHQAEHSELQGQKQYQLRGMATLEGYREQKAGSSLIKHAEEILRKRGADLLWCNARTSASGYYKKLGFSEQGEVFDTPPVGPHILMYKRIT
|
CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSO)O
| 9
| 5.045757
|
CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSO
| -0.93616
|
MIEVKPINAEDTYELRHRILRPNQPIEACMFESDLLRGAFHLGGYYGGKLISIASFHQAEHSELQGQKQYQLRGMATLEGYREQKAGSSLIKHAEEILRKRGADLLWCNARTSASGYYKKLGFSEQGEVFDTPPVGPHILMYKRIT
|
C([C@H](C(=O)O)O)OP(=O)(O)O
| 990
| 3.004365
|
O=C(O)[C@H](O)COP(=O)(O)O
| -2.244853
|
HHHHHHHMTAPAADDRIDEIERAITKSRRYQTVAPATVRRLARAALVAARGDVPDAVKRTKRGLHEIYGAFLPPSPPNYAALLRHLDSAVDAGDDEAVRAALLRAMSVHISTRERLPHLDEFYRELFRHLPRPNTLRDLACGLNPLAAPWMGLPAETVYIASDIDARLVGFVDEALTRLNVPHRTNVADLLEDRLDEPADVTLLLKTLPCLETQQRGSGWEVIDIVNSPNIVVTFPTKSLGQRSKGMFQNYSQSFESQARERSCRIQRLEIGNELIYVIQK
|
C[S@@+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
| 18
| 4.744728
|
C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.129144
|
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.