Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
753
Q8DIQ1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ATNRDQESSGFAWWAGNARLINLSGKLLGAHVAHAGLIVFWAGAMTLFELAHFIPEKPMYEQGLILIPHIATLGWGVGPGGEVVDTFPFFVVGVVHLISSAVLGFGGVYHAIRGPETLEEYSSFFGYDWKDKNKMTTILGFHLIVLGIGALLLVAKAMFFGGLYDTWAPGGGDVRVITNPTLDPRVIFGYLLKSPFGGEGWIVSVNNLEDVVGGHIWIGLICIAGGIWHILTTPFGWARRAFIWSGEAYLSYSLGALSMMGFIATCFVWFNNTVYPSEFYGPTGPEASQAQAMTFLIRDQKLGANVGSAQGPTGLGKYLM...
8GN2_1_k12
0
-3
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64689
Q9HYK7
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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GILTNKQAVARHFGVKQSEVVYFSVGVDLGGYKVIYDKETQRAYSLPVGIASGTTAVSLSTAAVLVHSAGSVDLGSLAVSREEYVTLPGSFDSGSTLNVKNELLTYTDGKYRWDGILPKTVAPGSTPASTGGVGLGAWISVGDASLRTQLANGDGSLIGIHPQGTLNNVLTVRTPEQYNAVGDGIADDTSKLKEMLSDINNVPETLPDAAAVNSYMEQVAVKIDLTKLYRFTETLYIPPGVSIEIPTSNFFTRECKQGLFYDPVDKNTAAISLMVYRKQPDGSYKLNKDVDYYPTGLDIDNGDAITCARKIDINNLNLIT...
4OJO_1_k12
0
-4.4
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24871495
P18946
[CH2][Branch2][Ring1][P][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][O][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch1][Branch...
CCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO[P@](=O)(O)OC[C@@H](COC(C)=O)OC(=O)CC)OC(=O)CCC
MdAdPpNdIpRcKcSpHpPpLvLsKvMvIvNcNcSqLaIwDqLpPwAaPfSpNfIaSdApWlWvNlFlGlSvLvLlAvVvClLlMvTlQlIlLvTlGvLvLvLlAvMvHqYaTdAqDaTlSvLcAqFlSvSsVlAvHcTqClRpNpVpQdYcGsWvLvIsRvNlLlHnAvNlGsAlSvFlFnFlIvCsIlFvLsHnIvGlRsGcLlYfYqGlSvYcLlYlKpEvTlWlNvTlGsVlIvLlLvLvTlLsMvAlTlAvFlVlGvYlVlLrPsWqGfQaMlSsFfWvGvAvTqVvIvTlNlLlFqSlAlIpPpYpIcGrHvTv...
MAPNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRP...
3L74_1_k12
2
-6.3
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P47929
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6VTP_1_k12
0
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4WI2_5_k12
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6WP0_2_k12
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5288834
P00761
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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5XWL_2_k12
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8117
Q8N6T7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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8AK9_3_k12
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444305
Q6N140
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6AQN_1_k12
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8141
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
GdRdPlEqWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSpDdPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAsFnTvMlYsLvScMvLsLpGvYrGqLwTdMfVaPaFaGpGnEdQtNfPiIfYrWnAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVvDvAhDdQpGvTvIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVcGlAqLrTdKnVyYqSvYvRvFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYvVvLaVcAvSvTlFsKvVvLlRnNvVlTcVv...
GRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRA
5A44_1_k12
0
-3.7
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176
Q8RB32
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
GdMaTaRfIeAeSaHeRqGlGqTpLvEpFaGhDhSvTePpHvGsFlTlAvTvAlApMdApLgEaEaVyEeFwDeLwHdPaTaAcDvGgAfIiVwVtHgHpDaPqTwLdDpApTfTwDpMdTtGdAgIrVnDdMhTdLvAvKvVqKqTvAtTaIgRhYsGnAvGrStHgPiMgTtLvElEvLsClAvLsYnVvDpSgHnVhNfFyReCyEeIqKfPdGhVpDvGrLhPgYdEpGpFvVvAvLsVvIcAvGvLcEvRvHsSvMrLpEvRrTyTeFySeSyFcLdLlAvSvMvDlEvLcWvKvAvTdTpRhPaRyLeWhLeVq...
GMTRIASHRGGTLEFGDSTPHGFTATAAMALEEVEFDLHPTADGAIVVHHDPTLDATTDMTGAIVDMTLAKVKTATIRYGAGSHPMTLEELCALYVDSHVNFRCEIKPGVDGLPYEGFVALVIAGLERHSMLERTTFSSFLLASMDELWKATTRPRLWLVSPSVLQQLGPGAVIETAIAHSIHEIGVHIDTADAGLMAQVQAAGLDFGCWAAHTPSQITKALDLGVKVFTTDRPTLAIALRTEHRMEASV
3KS6_1_k12
0
-3.4
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439846
Q9HJT3
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
GdMaRaFaLeAeYeFeGwHfLqNeIkDeVwLeIfSeVfDqSdIdPdRpEdGdSdVgNdVgKpDdLtRdPiRdFgGdGiTlAqGlNlFlAlIlVlAlQlKlFvRvIqPdFyDqLyYaSeAeVaGeMvKvTaHcRpEvYvLvAvMvIsEvSvMsGvIhNdTcGpHnVyEhKyFhEdDhEwShGdPqIyCwYyIwAyTdDnGpKvKdQiVdSiFdMgHdQhGiArMlAvAvWdAdPdQdLdAdDdEhYhEqYeVyHeFhSeTdGgPpNdYpLlDvMvAlKvSpIdRdShKqIyIeFaDhPdSeQpEnIlHvKvYdSaKlDvEs...
GMRFLAYFGHLNIDVLISVDSIPREGSVNVKDLRPRFGGTAGNFAIVAQKFRIPFDLYSAVGMKTHREYLAMIESMGINTGHVEKFEDESGPICYIATDGKKQVSFMHQGAMAAWAPQLADEYEYVHFSTGPNYLDMAKSIRSKIIFDPSQEIHKYSKDELKKFHEISYMSIFNDHEYRVFREMTGLSSPKVTTIVTNGERGSSLFMDGKKYDFPAIPSSGDTVGAGDSFRAGLYLALYNRRSIEKGMIYGTIIAHHVIDDGIENFSLNMEDLERETENYRRMF
3BF5_1_k12
0
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174
P0C7B7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5VNB_1_k12
0
-2
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6503
Q4D3W2
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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GTSNRDWWPNQLDLSILHRHSSLSDPGKDFNYAQAFEKLDLAAVKRDLHALMTTSQDWWPADFGHYGGLFIRMAWHSAGTYRTADGRGGAGEGQQRFAPLNSWPDNANLDKARRLLWPIKQKYGRAISWADLLILTGNVALESMGFKTFGFAGGRADTWEPEDVYWGSEKIWLELSGGPNSRYSGDRQLENPLAAVQMGLIYVNPEGPDGNPDPVAAARDIRDTFARMAMNDEETVALIAGGHTFGKTHGAGPASNVGAEPEAAGIEAQGLGWKSAYRTGKGADAITSGLEVTWTTTPTQWSHNFFENLFGYEWELTKSP...
5SX0_2_k12
0
-4.3
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753
Q5R651
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5M36_2_k12
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s627
P00374
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3FS6_1_k12
1
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s95
Q9I685
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7ZD2_4_k12
1
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447315
P0A8P2
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2Z3K_3_k12
0
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174
Q14108
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7UG8_1_k12
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s17
P84751
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OCCN1CCN(CCS(O)(O)O)CC1
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EVKLVESGGGLVKPGGSLKLSCAASGFIFSNYAMSWVRQTPEKRLEWVATISGGGRNIYSLDSVKGRFTFFRDNARNTLYLQMSSLRSEDTAMYFCSRENYGSSFTYWGQGTLVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR
4P3C_3_k12
0
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176
Q07889
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6V9L_1_k12
0
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s57
P29274
[NH0][Branch2][Ring1][N][C@H1][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][O][CH0][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][=OH0][OH0][Ring1][#C][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][CH2][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][...
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5WF5_1_k12
1
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s95
P0DTC1
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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7F7D_2_k12
1
-7.4
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s9
Q02127
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5FBL_2_k12
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174
P0DO67
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6VF8_2_k12
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444205
P01909
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5KSA_1_k12
0
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8117
P14489
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5T37_1_k12
0
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753
P9WIL5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3IVC_1_k12
0
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679
P11838
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
8Q12_1_k12
0
-2.1
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s734
P00327
[C@H1][Branch1][=C][CH2][SH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][C@@H1][Branch1][Ring1][OH0][H][CH2][NH0][Branch2][Ring1][=N][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring1][Branch2][NH0][Branch1][C][H][H][CH2][Rin...
NC1NCNc2c(CN3C[C@@H](CSc4ccc(Cl)cc4)[C@@H](O)C3)c[nH]c21
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AVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVIIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEAGICYASIAMATDYDCWKEHEEAVSVDRVLKTLKENANKAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLLP
3OZD_1_k12
1
-8.9
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62551
P0DV45
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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3SWS_2_k12
0
-3.6
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s166
A0A024SH76
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1S
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1QK2_1_k12
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174
P19793
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PXR_2_k12
0
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s47
Q9YHT1
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6MYR_1_k12
1
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679
Q14416
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSdEvDcMfLqNpPhNdYsEvDvLsLvIvRpKdSdNqHvNrFiLfViQgAdGdNpVdQtLwRgVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGsShPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSSGFRKMAFPSGKVEGCMVQ...
7GJR_1_k12
0
-2.8
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174
P27487
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
VdGaSaLeNeCeIeVaAeVaSeQpNvMqGfIqGaKaNpGlDeLgPqWdPdPdLdRpNvEvFvRvYvFvQlRcMvTqTfTdSfSpVdEpGqKaQtNaLeVeIeMeGeKpKsTvWqFvSrIpPpEpKvNcRaPpLpKpGnRyIqNyLeVyLeSdRlEpLdKpEdPdPdQpGrAhHpFyLySdRpSdLvDvDrAvLvKvLvTcEvQdPpEvLnAvNsKhVhDyMyVyWyIyVyGdGdSaSvVsYvKvEvAvMvNpHdPaGaHkLyKkLyFwVyTkRyIfMhQhDdFgEdShDdTgFgFhPdEdIdDdLcEvKfYkKpLwLdPp...
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
5SDB_3_k12
0
-2.8
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54174429
P06820
[CH2][Branch1][N][CH2][CH1][=CH1][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC=CCCC(=O)O
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5GP9_2_k12
2
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753
P28720
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7A4X_1_k12
0
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124886
Q16873
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N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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3B29_2_k12
0
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529
Q15PR4
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5I3I_1_k12
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s24
Q3UPF5
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7SZ3_2_k12
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s275
Q9UMR2
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3FMP_1_k12
1
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753
P22303
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdMkNdSwVdTaVaSdHdApPvYrTiIdTiYaHdDpDlWcEvPvVcMpSvQvLvVrEvFlYcNnEvVqAvSvWvLvLpRpDaEdTkSvPpIdPrDnKlFlFrIvQlLrKnQdPdLqRqNfKaRaVeCeVeCeGeIaDePaYpPlKpDdGhTrGsVqPaFpEdSdPpNqFaTdKdKqSqIqKvElIvAvSvSlIvScRvLvTpGvVdIdDdYfKrGgYfNdLqNpIqIwDgGrVyIgPyWyNhYlYhLsSiCaKhLrGnEdTpKcSnHcAvIvYsWcDqKvIvSsKqLsLvLvQvHsInTqKvHrVySqVeLyYeCyLeGp...
HMNSVTVSHAPYTITYHDDWEPVMSQLVEFYNEVASWLLRDETSPIPDKFFIQLKQPLRNKRVCVCGIDPYPKDGTGVPFESPNFTKKSIKEIASSISRLTGVIDYKGYNLNIIDGVIPWNYYLSCKLGETKSHAIYWDKISKLLLQHITKHVSVLYCLGKTDFSNIPVTTIVGYHPAARDVQFEKDRSFEIINVLLELDNKAPINWAQGFIY
3NT7_1_k12
0
-2.9
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753
Q9AGP8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdVeGeLeIeWaAeQaAeTpSqGfVfIqGdRdGpGlDgIgPpWdRdLfPvEvDvQvAvHvFvRcEvIvTqMaGqHeTeIeVeMeGeRpRsTvWlDvSsLdPdApKvVcRpPpLpPpGrRyRaNyVeVyLeSdRcQpApDpFdMdAdSvGrAhEhVyVdGdSaLpEvEvAsLpTdSdPpEyTyWyVyIyGdGdGqQvVvYqAvLrAcLvPvYvAhTfRkCyEkVyTkEyVwDhIdGpLdPdRdEdApGpDtArLgAdPdVdLdDdEvTqWkRdGkEdTwGaEdWwRdFaSgRpSrGgLiRiYmRtLiYiSmYiHgRhSd
MVGLIWAQATSGVIGRGGDIPWRLPEDQAHFREITMGHTIVMGRRTWDSLPAKVRPLPGRRNVVLSRQADFMASGAEVVGSLEEALTSPETWVIGGGQVYALALPYATRCEVTEVDIGLPREAGDALAPVLDETWRGETGEWRFSRSGLRYRLYSYHRS
6NNH_3_k12
0
-3.4
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4781
B1JJH7
[NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][C@H1][Branch1][Branch1][CH2][CH2][CH2][CH3][CH0][Ring2][Ring1][=Branch1][=OH0]
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
MdMdIkVwQkRfVkVaLqNaSaRaPqGdKlNqGgNaPfVfAlEnNrFiRdMmEdEiVdYdLdPdDpNdIdNdEaGqQkVfQkVwRfTwLfYkLdSaVfDdPlYlMcRlClRlMsNdEcDhTsGlTdDpYpIdThPhWgQdLgSpQdVwVaDfGaGkGtIkGtIfItEcEcSdKnHyTpNpLdTgKgGgDfFiVwTiSaFgYgWhPtWlQmTrKmVdImLdDrGnNvSrLiEdKtVdDdPcQvLlVvDvGvHpLvScYcFcLvGfAcIlGhMvPlGvLlTlSlLvIvGlIcQvEpKfGfHpIqTqSdNqKfTeMeVeVeSe...
MMIVQRVVLNSRPGKNGNPVAENFRMEEVYLPDNINEGQVQVRTLYLSVDPYMRCRMNEDTGTDYITPWQLSQVVDGGGIGIIEESKHTNLTKGDFVTSFYWPWQTKVILDGNSLEKVDPQLVDGHLSYFLGAIGMPGLTSLIGIQEKGHITSNKTMVVSGAAGACGSVAGQIGHFLGCSRVVGICGTHEKCILLTSELGFDAAINYKKDNVAEQLRESCPAGVDVYFDNVGGNISDTVISQMNENSHIILCGQISQYNKDVPYPPPLSPAIEAIQKERNITRERFLVLNYKDKFEPGILQLSQWFKEGKLKIKETVING...
2W98_2_k12
1
-7.7
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s1033
P9WJJ3
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1LW4_1_k12
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231
P14941
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CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
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6MCZ_1_k12
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s706
P28720
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NC1NC(=O)c2[nH]ccc2N1
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RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAY...
1Q2S_1_k12
2
-6.8
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176
Q25BW5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3TYN_1_k12
0
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8117
Q9H2K2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5ADS_1_k12
0
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s40
Q9U6Y3
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C=C1NC([C@@H](N)[C@@H](C)O)N(CCO)C1=O
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4JFG_2_k12
2
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753
Q9ZGH7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4QFP_1_k12
0
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753
P80545
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6QAV_3_k12
0
-3
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444205
P48827
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6YLJ_1_k12
2
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSlEvDcMqLaNpPhNdYsEvDvLsLvIvRvKdSdNqHvNrFmLwViQdAdGpNhVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFdLdNrGrSrCfGnStVwGtFwNdIdDdYpDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
7ZV5_1_k12
0
-1.9
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s688
P30419
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3IWE_1_k12
1
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527
Q02127
[CH2][Branch1][C][CH3][CH1][=OH0]
CCC=O
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4DIG_1_k12
0
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174
P36897
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2WOT_2_k12
0
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s120
P0AB11
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O=C1NNC2=CC=C(Sc3ccc(Cl)c(Cl)c3)NN12
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7B50_2_k12
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14389436
P00396
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5XDQ_1_k12
2
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s738
P29473
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6TAM_1_k12
1
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7PCP_2_k12
0
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s1101
P43490
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8F7L_2_k12
1
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s1037
Q15X88
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ITPVTLANCEDEPIHVPGAIQPHGALVTLRADGMVLAASENIQALLGFVASPGSYLTQEQVGPEVLRMLEEGLTGNGPWSNSVETRIGEHLFDVIGHSYKEVFYLEFEIRTADTLSITSFTLNAQRIIAQVQLHNDTASLLSNVTDELRRMTGYDRVMAYRFRHDDSGEVVAESRREDLESYLGQRYPASDIPAQARRLYIQNPIRLIADVAYTPMRVFPALNPETNESFDLSYSVLRSVSPIHCEYLTNMGVRASMSISIVVGGKLWGLFSCHHMSPKLIPYPVRMSFQIFSQVCSAIVERLEQGRIAELLRVSTERRL...
3NOU_1_k12
1
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753
Q2KJ69
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5CJJ_1_k12
0
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s445
Q44467
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3TK0_1_k12
1
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5232593
P29474
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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6OCD_2_k12
0
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s299
Q06121
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1XLT_4_k12
1
-9.5
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8117
815367
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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DDDDKKTNWLKRIYRVRPCVKCKVAPRDWKVKNKHLRIYNMCKTCFNNSIDIGDDTYHGHVDWLMYADS
3LTC_2_k12
0
-2.6
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s59
O43173
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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3EVD_1_k12
1
-7.7
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s871
Q9UIF8
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COc1ccc(C2NN(C(C)C)C(=O)C2(C)C)cc1OCCCCOc1ccc(C2NNNN2)cc1
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RVTAITKVEREAVLVCELPSFDVTDVEFDLFRARESTDKPLDVAAAIAYRLLLGSGLPQKFGCSDEVLLNFILQCRKKYRNVPYHNFYHVVDVCQTIHTFLYRGNVYEKLTELECFVLLITALVHDLDHMGLNNSFYLKTESPLGILSSASGNTSVLEVHHCNLAVEILSDPESDVFDGLEGAERTLAFRSMIDCVLATDMAKHGSALEAFLASAADQSSDEAAFHRMTMEIILKAGDISNVTKPFDISRQWAMAVTEEFYRQGDMEKERGVEVLPMFDRSKNMELAKGQIGFIDFVAAPFFQKIVDACLQGMQWTVDRI...
5L9H_1_k12
1
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176
P00720
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4I7R_2_k12
0
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116657031
P9WMC1
[NH0][Branch1][S][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][Branch1][C][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCNC(=O)N1CCC(C)CC1
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GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
7NGY_1_k12
1
-9.4
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447315
P0A038
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6PNO_1_k12
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s560
P27907
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5VOH_3_k12
1
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s112
Q4JA33
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4OPT_1_k12
1
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s48
Q04820
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5A1T_2_k12
1
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753
P61615
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1Q2Q_1_k12
0
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s781
P0C0Y9
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Branch2][CH1][Branch1][Ring1][OH0][CH3][OH0][H][CH0][=CH0][NH0][Branch1][C][H][CH0][=Branch2][Branch2][C][=CH1][CH0][=N+1][Branch1][C][H][CH0][=Branch2][=Branch1][=C][=CH1][CH0][=CH0][Branch1][#Branch1][CH1][Branch1][C][CH3][OH0][H][CH0][Branch1][C][CH3][=CH0][Branch1][Bran...
CCC1=C(C)c2cc3[nH]c(cc4[nH+]c(c5c6[nH]c(cc1[nH+]2)c(C)c6[C@@H](O)[C@@H]5C(O)OC)C(CCC(O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C4C)c(C)c3C(C)O
AdLdLdSpFvEpRpKvYlRlVdPaGdGlTaLpVpGdGgNcLpFqDsFdWaVdGvPpFdYrVaGgFpFlGnVvAqTlFcFvFlAvAvLvGlIvIvLlIqAvWvSlAcVvLlQvGpTdWpNdPqQqLpIrSkVaYaPaPaAaLcEvYvGfLpGdGaAdPdLsAnKrGhGnLsWvQvIsIsTvIvCsAvTlGsAnFlVlSsWvAlLnRvElVsEsIvCcRrKsLrGvIhGdYsHvIpPsFvAlFsAvFlAvIsLvAlYlLcTlLqVqLpFlRqPsVvMlMlGgAhWsGnYsAhFfPmYpGgIdWvTrHsLvDvWsVvSvNvTl...
ALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSAVLQGTWNPQLISVYPPALEYGLGGAPLAKGGLWQIITICATGAFVSWALREVEICRKLGIGYHIPFAFAFAILAYLTLVLFRPVMMGAWGYAFPYGIWTHLDWVSNTGYTYGNFHYNPAHMIAISFFFTNALALALHGALVLSAANPEKGKEMRTPDHEDTFFRDLVGYSIGTLGIHRLGLLLSLSAVFFSALCMIITGTIWFDQWVDWWQWWVKLPWWANIPGGINGAEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLL...
2UX3_3_k12
1
-9.2
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37302853
Q8N6T7
[NH0][Branch2][Ring1][=C][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][N][CH2][CH2][NH0][Branch2][Ring1][Ring2][CH2][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branc...
NS(=O)(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc(-c4ccccc4F)s3)CC2)c1
PdFvTpAqDpKlGdKaCaGaLfPaEfIdFaDdPdPdEvErLlElRvKqVlWvEvLvAlRvLlVlWlQpSwSpSaVeVeFeHeTeGeApGlIqSqTvAvSqGfIrPaDgFqRrGhPnHlGhVqWvTnMqEvEvRvGvLhAhPrKgFgDpTdTdFlElSgAgRaPgTdQlTlHlMlAlLqVqQqLcElRqVqGpLsLhRqFaLyVeSyQcNdVqDsGcLrHnVqRqSqGqFrPaRqDvKrLyAqEnLfHqGfNhMqFqVwEwEaCfApKpCpKrTdQiYdVrRhDsTdVgVqGpTdMaGqLqKdAfTsGpRaLaCdTpVpAv...
PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLE
8BL0_3_k12
1
-10.2
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137332066
P03372
[CH3][CH0][=CH0][Branch1][=N][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][Branch2][C@H1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][IH0][CH1][=CH1][Ring1][#Branch1][OH0][CH0][=CH0][Ring2][Ring1][Branch1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
CC1=C(c2cccc(O)c2)[C@H](c2ccc(I)cc2)Oc2ccc(O)cc21
LdAqLlSpLdTaAlDvQrMlVlSvAlLlLvDvAlEdPfPdIaLdYaSwEpYpDpPdTdRpPpFdSaElAvSvMvMvGvLrLlTqNvLlAlDvRvEvLvVlHsMvIlNsWsAqKvRsVnPrGlFlVvDvLdTdSlHvDvQnVlHqLlLcElCqAqWsLvElIlLlMlIlGvLqVlWvRvScMlEvHpPqGqKwLtLcFsAhPpNnLdLiLdDgRlNvQsGlKvCsVhEpGpMrVsEvIlFvDvMlLsLnAvTlSsSpRvFcRnMvMlNvLpQdGpEsElFsVsClLlKsSnIcIsLsLlNpSrGrVlYvTpFfTpLvKvSn...
LALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTSHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPSYDLLLEMLDA
6PET_1_k12
1
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s579
Q8ZJV7
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1Z35_1_k12
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2093
P02945
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CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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1IW6_5_k12
1
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s34
P15121
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O=C(O)Cn1c2c(c3ccccc31)NNC(=S)N2
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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
4QX4_2_k12
1
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s622
P29255
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CC=CCCCCCCCC(=O)OC[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCC=CCC=CCC=CCC
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5OY0_5_k12
2
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753
P35817
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8R6M_1_k12
0
-3.2
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15600
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
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6GA4_6_k12
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174
Q2TW47
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4HKG_2_k12
0
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s502
Q9C029
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O=C(O)C1=C(C(F)(F)F)NC(OCC(F)(F)F)C(Oc2ccccc2)=C1
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7G0I_2_k12
1
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753
Q16539
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TAVEFIEPLTHEEGVSQATKLFVDTYGAAPEGVWAAPGRVNLIGEHTDYNAGLCLPIALPHRTFIALKPREDTKVRVVSGVAPDKVAEADLDGLKARGVDGWSAYPTGVAWALRQAGFDKVKGFDAAFVSCVPLGSGLSSSAAMTCSTALALDDVYGLGYGDSDAGRVTLINAAIKSENEMAGASTGGLDQNASMRCTEGHALLLDCRPELTPLENVSQQEFDLDKYNLELLVVDTQAPHQGQYAQRRATCEEAAKILGVANLRVTADGISKADDQFQALKETLDALPDETMKKRVRHVVTEIERVRSFVRAFAQGDIKA...
6TEP_2_k12
0
-4.5
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753
O95271
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVVNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLGKSFLQFSTIKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPEYLITYQIMKPEAP
3UH4_2_k12
0
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s568
P12497
[CH0][Branch2][Ring1][N][CH0][=CH1][CH2][CH0][=CH0][Branch1][C][CH3][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Ring1][O][=CH1][Ring1][#C][=CH1][CH1][=CH0][Branch1][=C][OH0][CH2][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH0][Branch1][#Branch1][CH2][NH0][Branch1]...
CC1=C2CC=C(c3ccc(OCC4=CC=CNC4)c(CN)c3)C=C2NC(N)=C1
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6PP4_4_k12
1
-10.7
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7DDI_3_k12
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8117
O32085
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4HKI_2_k12
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753
P10927
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OCC(O)CO
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3DNC_1_k12
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90655273
Q9Z2X8
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETSENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIF...
5PXY_1_k12
0
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174
P11974
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3CZP_3_k12
0
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753
P39211
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][OH0][H]
OCC(O)CO
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3HZ6_1_k12
0
-3.4
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