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
s916
Q9X6U2
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3ETN_2_k12
1
-8.5
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s26
P11309
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4JIR_1_k12
1
-12.4
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174
Q4D3W2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8CL6_2_k12
0
-2.5
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s715
P31224
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][Ring1][CH2][N+1][Branch1][C][H][=CH0][Branch1][Branch1][CH2][CH2][SH0][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][=N]
CSCCC(=[NH+]CC1=C(O)C(C)NC=C1COP(=O)(O)O)C(=O)O
GdSpNvKdLdPdGdFlAlTvRlAlIqHcHpGpYdDdPcQvDvHpGvGnAdLsVqPdPdVfYpQqTdAfTfFdTdFdPpTdVvEvYlGvAvAcCvFvAvGpEpQdAdGdHtFgYgSqRlIlSnNdPvTlLqNqLrLlEfArRsMlAcSvLlElGvGaEdAtGkLgAkLfAqSaGlMvGlAqIvTqSlTlLvWvTlLqLdRaPaGqDaEeVeLeLeGeNlTaLaYfGaCvTvFvAcFcLcHvHvGnIvGvEvFrGrVyKhLyRhHyVdDhMqAqDdLlQvArLvElAvApMdTdPlAsThRaVeIyYeFyEeSaPlAhNpPp...
GSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGCTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLKDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGI...
7F1U_2_k12
0
-3.7
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71312248
103231
[C@H1][Branch1][=C][OH0][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][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][Ring2][Ring1][Branch2]
O=C(O)[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
PdHvDdPlSfFdTdPlTvQvLlAlAvRlAlAvYvLlLqRvGvNqDdLpGdTlMeTgTfAqAfPvLqLlYgPnHfMhWfSvWvDlAlAlFlVlAlIlGlLcAlPlLvSdVlElRsAsVlVsEsLvDvTvLqLlSlAfQaWwRqNqGlMaIrPaHgItVwFgAdNpGpVdDdGlYaFpPpGdPlAvRlWlAvTlAvTpLqAaDpNrAtPhRpNpRiLgTgShGlIfThQaPfPpVcHnAlIvAsVlQvRsInLcEvHsAqRvTvRpGdRdSvTsRnAvVsAsElAvFsLcDvRvRcWvGvDsLsMlRsWnHlRvWcLqAqEc...
PHDPSFTPTQLAARAAYLLRGNDLGTMTTAAPLLYPHMWSWDAAFVAIGLAPLSVERAVVELDTLLSAQWRNGMIPHIVFANGVDGYFPGPARWATATLADNAPRNRLTSGITQPPVHAIAVQRILEHARTRGRSTRAVAEAFLDRRWGDLMRWHRWLAECRDRNERGRITLYHGWESGMDNSPRWDSAYANVVPGKLPEYQRADNVIITDPSQRPSDGEYDRYLWLLEEMKAVRYDDERLPSVMSFQVEDVFFSAIFSVACQVLAEIGEDYKRPHADVKDLYLWAERFRAGVVETTDQRTGAARDFDVLAEKWLVTETA...
5OJV_2_k12
1
-8.3
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967
Q02127
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)c1cc(=O)[nH]c(=O)[nH]1
TdGvDlElRvFcYlAqEvHpLvMlPcTvLqQvGvLvLdDpPlEvSvAsHlRvLcAlVqRvFcTlSlLvGlLvLdPdRaAdRpFdQqDfSdDcMqLqEwVfRaVaLlGrHfKiFqRsNhPqVeGeIaAdAeGpFsDqKaHlGqErArVqDvGsLrYvKrMlGpFgGsFeVyEeIyGhSqVaTwPaKaPaQdEqGfNdPdRpPpRfVwFdRdLqPpEpDlQlAkViIfNgRqYrGhFgNhSyHnGhLlSvVrVsElHvRvLlRvAvRcQlQvKvQqAvKvLcTgEnDvGrLyPfLyGeVyNeLyGfKyNdKqTpSdVpDqAc...
TGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGAS...
6OC1_1_k12
1
-7.7
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s659
Q9FZE0
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CC1=CC(COC2=CC(CNCCc3cccc(F)c3)=CNC2)NC(N)=C1
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4JSM_2_k12
1
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s17
P0DTC1
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OCCN1CCN(CCS(O)(O)O)CC1
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5A0A_1_k12
0
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446996
B0YN54
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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A0A0E4AFG7
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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679
Q9UDR5
[OH0][=S@@][Branch1][C][CH3][CH3]
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5O1N_4_k12
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s140
P06873
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][#Branch2]
NC1NC(=O)C2=C(N1)N([C@H]1C[C@H](O)[C@@H](CO)O1)CN2
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2A8G_2_k12
2
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s374
Q7XYS9
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][=N][CH2][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][OH0][Ring2][Ring1][Ring2]
O[C@@H]1[C@H](O)[C@H](COS(O)(O)O)OC[C@H]1O
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HMASVDYNTRRFLSGVSELDRSKYFNIHSTSDDDKDVGKFLADYQVGLGRKFWGPYSYAYNKTHEVGKYPQMKPYSGNISVKRYIATEHPYVQHIQGGIDVQAAGAWSAEYYSNSELVPEFFEPLNEPFVHANDAGFTVQGQAMRELMVDFYASIGKHIHNNPRLNGKMKVIGYAAAYPAWEDGNFNYWNTRMKMFIDRAGAYMDGFSVHLYDGITKRSGSNSEAVLDMVEAYSYIKFGHVKPLAISEFGGIDNKPDDSYDDISSVRSVSSFNHFLFNLMERQDNLFISIPFVSDKAEWHITAANNYTSYSAALFIPDNP...
4AW7_1_k12
2
-6.1
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s290
P41182
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6TOM_2_k12
1
-7.6
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8117
Q02127
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
5I0L_3_k12
0
-3.4
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8200
Q5R8H3
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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DVGNAEVKLEEENRSLKADLQKLKDELASTKQKLEKAENQVLAMRKQSEGLTVGNAEVKLEEENRSLKADLQKLKDELASTKQKLEKAENQVLAMRKQSEGL
4JZP_1_k12
0
-2.1
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444205
P55097
[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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VPDSIDYRKKGYVTPVKNQGQCGSCWAFSSAGALEGQLKKKTGKLLALSPQNLVDCVTENYGCGGGYMTTAFQYVQQNGGIDSEDAYPYVGQDESCMYNATAKAAKCRGYREIPVGNEKALKRAVARVGPISVSIDASLASFQFYSRGVYYDENCDRDNVNHAVLVVGYGTQKGSKHWIIKNSWGESWGNKGYALLARNKNNACGITNMASFPKM
5T6U_1_k12
0
-3.7
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679
P04642
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLqNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GGD_1_k12
0
-2.1
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8117
P11609
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRK
8A92_2_k12
0
-3
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8761
P00918
[NH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
O=C(O)CN(CCO)CCO
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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHTFQVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDYGKAQQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLTECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
6QL2_2_k12
0
-3.2
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s739
P0A2C9
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MTLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKKLVPR
6PRA_1_k12
1
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444205
P00004
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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EIVLTQSPVTLSLSSGETGTLSCRASQNISSSWIAWYQQRRGQVPRLLISAASARAAGIPDRFTGRGSGTDFTLTITRLEPEDFGVYSCQYYGGSFFTFGPGTQVDVKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
6UUM_3_k12
0
-3.8
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174
Q6LEJ4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RMIALDGAQGEGGGQILRSALSLSMITGQPFTITSIRAGRAKPGLLRQHLTAVKAATEICGATVEGAELGSQRLLFRPGTVRGGDYRFAIGSAGSCTLVLQTVLPALWFADGPSRVEVSGGTDNPSAPPADFIRRVLEPLLAKIGIHQQTTLLRHGFYPAGGGVVATEVSPVASFNTLQLGERGNIVQMRGEVLLAGVPRHVAEREIATLAGSFSLHEQNIHNLPRDQGPGNTVSLEVESENITERFFVVGEKRVSAEVVAAQLVKEVKRYLASTAAVGEYLADQLVLPMALAGAGEFTVAHPSSNLLTNIAVVERFLPV...
3TV1_2_k12
0
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753
P11838
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4Y4T_2_k12
0
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s17
Q6P988
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OCCN1CCN(CCS(O)(O)O)CC1
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2ESB_2_k12
0
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s719
O75503
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NC1NC(Nc2ccc(S(N)(=O)=O)cc2)NN1C(=O)Nc1ccc(-c2ccc(OCc3ccccc3)c(C(=O)O)c2)cc1
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7T0P_1_k12
1
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445318
P02699
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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6PEL_2_k12
0
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5462303
P11473
[C@H1][Branch1][C][CH3][Branch1][Ring1][CH1][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
C[C@@H](C=O)C(=O)O
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7AGS_1_k12
0
-4.1
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Q54EW2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4AS8_2_k12
0
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P0DOX7
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
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6IM3_1_k12
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5KU6_2_k12
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2735367
Q9FWY7
[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][#Branch2][OH0][CH2][CH2][Ring1][#Branch1]
NCc1ccc2c(c1)CCO2
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSqEvDcMlLaNpPpNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGdNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAgNrPpKsThPwKaYeKdFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAgMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGiFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7GRP_2_k12
2
-5.7
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14531589
P22303
[CH1][=CH0][CH0][=Branch1][#Branch2][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][Branch2][CH1][=CH1][CH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][CH2][CH2][CH3][=CH1][Ring1][S]
CCCC(=O)c1ccc2cc(OC)ccc2c1
PdRdYqLdKdGdWvLvEnDvVqVvQvLcSqLvRpRpPdSfVdHdAfSaRaQdRdPdIaIdSaLlNlEvRlIlLvEvFcNvKvRvNvIfTaAaIeIaAeYeYdLfRqKaSaPcVvEgRdDdPlIqEvYlAlKvYlMcEqPvYqAhVqGeLySeIfKeTqErEpKdYgFgDnGhShYlEvMsLlRlKvInAlSvSpVgSdIhPaIyLeMdNeDgFaIdVqKdElSsQvIlDvDsAcYnNrLsGrAhDnTaVyLeLyIeVpEvIrLdTpElRvEsLvElSvLnLqEvYsArRvGvYsGvMhElPyLeIyLeIdNqDaEdNvDs...
PRYLKGWLEDVVQLSLRRPSVHASRQRPIISLNERILEFNKRNITAIIAYYLRKSPVERDPIEYAKYMEPYAVGLSIKTEEKYFDGSYEMLRKIASSVSIPILMNDFIVKESQIDDAYNLGADTVLLIVEILTERELESLLEYARGYGMEPLILINDENDLDIALRIGARFITIYSMNFETGEINKENQRKLISMIPSNVVKVPLLDFFEPNEIEELRKLGVNAFMISSSLRNPEKIKELIEG
5AN7_1_k12
2
-7
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s209
Q9Y253
[ClH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=CH0][CH0][=Branch1][#Branch2][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][Branch2][CH1][=CH1][CH1][=CH1][Ring1][O][CH1][=CH0][CH0][=Branch2][Ring2][#C][=CH0][Branch1][P][NH0][CH2][CH2][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][CH2][CH2][Ring1][#Branch...
CCC(=O)N1CCN(C2=C3CC(Cl)=C(c4cc(O)cc5ccccc45)C=C3NC(NCCC(=O)N(C)C)N2)CC1
MdTaEeYaKeLeVeVeVdGfAdCqGpVqGqKlSpAlLlTvIcQcLvIqQpNvHaFgVdDdEcYdDpPlTqIdEkDdSwYdRkKdQwVdVaIfDpGnEdTiCyLiLyDiIyLiDrTdArGdQdEdEdYpSdAvMvRvDlQvYvMlRlTpGhEqGeFyLeCqVeFgAeIqNlNdTvKvSrFvEvDcIsHvHvYvRvEvQsIsKcRvVsKhDpSdEpDdVgPqMyVeLyVeGhNeKpCpDvLdPpSrRgTpVhDdTpKvQnAsQvDvLvAcRvSvYsGvIyPhFyIdEyTaSyAsKnTvRgQrGcVsDvDvAsFvYsTsLsVv...
MTEYKLVVVGACGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHHYREQIKRVKDSEDVPMVLVGNKCDLPSRTVDTKQAQDLARSYGIPFIETSAKTRQGVDDAFYTLVREIRKHKE
5V9O_1_k12
1
-11.7
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13023332
P07550
[CH1][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][CH0][=CH0][Branch2][Ring1][C][OH0][CH2][C@H1][Branch1][O][CH2][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH3][OH0][H][CH1][=CH1][CH1][=CH0][Ring1][P][NH0][Ring2][Ring1][=Branch1][H]
CC(C)NC[C@H](O)COc1cccc2[nH]c3ccccc3c12
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DEVWVVGMGIVMSLIVLAIVFGNVLVITAIAKFERLQTVTNYFITSLACADLVMGLAVVPFGAAHILMKMWTFGNFWCEFWTSIDVLCVTASIETLCVIAVDRYFAITSPFKYQSLLTKNKARVIILMVWIVSGLTSFLPIQMHWYRATHQEAINCYAEETCCDFFTNQAYAIASSIVSFYVPLVIMVFVYSRVFQEAKRQLKFCLKEHKALKTLGIIMGTFTLCWLPFFIVNIVHVIQDNLIRKEVYILLNWIGYVNSGFNPLIYCRSPDFRIAFQELLCLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSL...
5D6L_8_k12
1
-10.1
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s194
P28720
[C@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch2][Branch1][Branch1][NH0][Branch1][C][H][CH1][Branch2][Ring2][O][C@@H1][Branch2][Ring1][N][NH0][Branch2][Ring1][#Branch1][CH1][Branch1][Ring1][OH0][H][CH0][=CH1][CH1][=CH0][CH1][Branch1][Branch1][NH0][Ring1][=Branch1][H][CH1][=CH1][C...
CC(C)(C)NC(O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@@H](Cc1ccccc1)NC(O)[C@H](CC(N)O)NC(O)C1=CC=C2C=CC=CC2N1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
3PWW_1_k12
1
-10.5
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8172
P62695
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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2WHQ_1_k12
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176
Q928B5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3F8P_2_k12
0
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5232593
P9WFX5
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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4X58_2_k12
0
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177
Q7NDN8
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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TDAVLELPAATFDLPLSLSGGTQTTLRAHAGHWLVIYFYPKDSTPGCTTEGLDFNALLPEFDKAGAKILGVSRDSVKSHDNFCAKQGFAFPLVSDGDEALCRAFDVIKEKNMYGKQVLGIERSTFLLSPEGQVVQAWRKVKVAGHADAVLAALKAHA
5IMC_2_k12
0
-1.6
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90263
Q8BHN3
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCO
VdDpRcSlNlFdKdTfClDvEqSpSvFlCsKvRvQlRvSvIdRfPfGdLfSaPqYkRfAwLdLvDvTqLwQdLfGdPfDfAwLiTkVtHwLiIaHrEnVpTvKrVfLiLkViLwEtLwQfGaLfQpKlNaMkTiRkIiRwIiDdEgLpEdPaRpRdPaRfYdRdVdPdDdVqLfVpAdDdPtPhTtAwRgLwSdVfSpGdRdDdDpNfSwVtEkLtTaVtAhEpGfPqYwKiIwIiLfTgAgQgPvFtRkLiDwLiLaEhDnRpSrLtLaLkSiVkNcApRrGnLsMwAdFfEdHgQfRdAqPfRpEvPaGcAqWaEwEh...
VDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKNMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAPREPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNTPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEA...
5IEG_1_k12
0
-4
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679
P08709
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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VIDAINSGATLKDINAIPDDMMDDIYSYAYDFYNKGRIEEAEVFFRFLCIYDFYNVDYIMGLAAIYQIKEQFQQAADLYAVAFALGKNDYTPVFHTGQCQLRLKAPLKAKECFELVIQHSNDEKLKIKAQSYLDAIQ
7O6S_3_k12
0
-2.2
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s768
Q2JJF6
[CH1][Branch1][C][CH3][Branch2][Ring1][#Branch2][CH2][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][C@@H1][Branch1][Ring1][OH0][CH3][C@H1][Branch1][Ring1][OH0][CH3][CH0][Ring1][N][=OH0][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH3]
CO[C@@H]1C(=O)C(C)=C(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)[C@H]1OC
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RHSRLILAILAGLGSLLTAYLTYTKLTEQPAAFCTGDGGCDLVLSSRWAEFLGIPTAAVGLLGFLGVLALAVLPDLPLVKRWRWPALFGLVSAMTAFEMYMLYLMVAVLRQFCMYCTTAIILVAGLGLVTVLGHRWLGGKLAFSYILVAFLTLVTTIGVYANQVPPPSPLAVGLAAHLRQIGGTMYGAYWCPHAQDQKELFGAAFDQVPYVECSPNGPGTPQAQECTEAGITSYPTWIINGRTYTGVRSLEALAVASGYPLEEG
4NV6_1_k12
1
-7.8
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s965
P39900
[NH0][Branch1][=N][CH2][CH2][C@H1][NH0][Branch1][C][CH3][CH2][CH2][CH2][Ring1][=Branch1][CH0][Branch1][P][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH2][Ring2][Ring1][...
COc1cc(C2=C(c3ccccc3)NCN2CC[C@@H]2CCCN2C)ccc1O
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SRDLQNHLLFETATEVANRVGGIYSVLKSKAPITVAQYKDHYHLIGPLNKATYQNEVDILDWKKPEAFSDEMRPVQHALQTMESRGVHFVYGRWLIEGAPKVILFDLDSVRGYSNEWKGDLWSLVGIPSPENDFETNDAILLGYTVAWFLGEVAHLDSQHAIVAHFHEWLAGVALPLCRKRRIDVVTIFTTHATLLGRYLCASGDFYNCLESVDVDHEAGRFGIYHRYCIERAAAHSADVFTTVSQITAFEAEHLLKRKPDGILPNGLNVIKFQAFHEFQNLHALKKEKINDFVRGHFHGCFDFDLDNTLYFFIAGRYEY...
6U77_1_k12
2
-7
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16122526
P0A2K1
[S@][=Branch1][C][=OH0][=Branch1][C][=OH0][Branch2][Ring1][Ring2][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][O][NH0][Branch1][C][H][CH2][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
O=P(O)(O)OCCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1
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ERYENLFAQLNDRREGAFVPFVTLGDPGIEQSLKIIDTLIDAGADALELGVPFSDPLADGPTIQNANLRAFAAGVTPAQCFEMLALIREKHPTIPIGLLMYANLVFNNGIDAFYARCEQVGVDSVLVADVPVEESAPFRQAALRHNIAPIFICPPNADDDLLRQVASYGRGYTYLLSRSGVTGHHLIEKLKEYHAAPALQGFGISSPEQVSAAVRAGAAGAISGSAIVKIIEKNLASPKQMLAELRSFVSAMKAASRATTLLNPYFGEFGGMYVPQILMPALNQLEEAFVSAQKDPEFQAQFADLLKNYAGRPTALTKCQ...
2CLL_1_k12
1
-9.7
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s792
Q9BPX1
[CH2][Branch1][N][N@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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6Q0E_1_k12
0
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8172
P15291
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4Y4E_3_k12
0
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284
Q9WCE8
[CH1][=Branch1][C][=OH0][OH0][H]
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6D8W_3_k12
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s406
Q86TU7
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1QGW_1_k12
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12000813
P11838
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1UXA_2_k12
0
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s1115
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5FZG_3_k12
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P29473
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4NSE_4_k12
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s436
Q328F6
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1HON_1_k12
1
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8117
Q5R4K9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4GUW_2_k12
0
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444205
P20871
[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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2B4C_2_k12
0
-4
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6503
P06721
[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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8SAB_5_k12
0
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444205
Q7BJX9
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4B85_1_k12
2
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78057
Q13526
[OH0][Branch1][=Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCOCC
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2XPA_1_k12
0
-4.2
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126970808
P06869
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NC(=O)c1cccc(NC(=O)CCC(=O)N2CCN(c3ccc(F)cc3)CC2)c1
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MKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSKNPQNPTDLYDTVTDNVHHPSLFVAFYDYQAYPEYLITFRKMKQQNFCVVELLPSDPEYNTVASKFNQTCSHFRIEKIERIQNPDLWNSYQAKKKTMDAKNGQTMNEKQLFHGTDAGSVPHVNRNGFNRGKGTYFAVNANYSANDTYSRPDANGRKHVYYVRVLTGIYTHGNHSLIVPPSK...
5NQE_1_k12
1
-9.3
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8178
P35120
[CH2][Branch1][#Branch1][CH2][OH0][CH2][CH2][OH0][CH3][OH0][CH2][CH2][OH0][H]
COCCOCCOCCO
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6EX7_3_k12
0
-2.7
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753
P31947
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4DHT_1_k12
0
-2.8
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s680
B3PEE6
[C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][C@H1][C@H1][Ring1][Branch2][C@@][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][C@H1][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][Ring1][#Branch2][NH0][Ring2][...
O[C@@H]1CCC[C@@H]2N[C@@H](NC3Nc4ccccc4O3)NC3(CCCCC3)[C@@H]12
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HAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEV...
6Q8Z_1_k12
1
-10.4
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s140
P09950
[CH0][Branch2][Ring2][Ring2][NH0][Branch2][Ring1][#C][CH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][=CH1][Ring1][O][=OH0][H][=CH1][CH1][=CH0][Branch2][Ring1][Branch2][OH0][CH0][=CH1][CH2][NH0][Branch1][C][H]...
CNC(=O)C1=CC(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)=CCN1
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DDWEIPDGQITVGQRIGSGSFGTVYKGKWHGDVAVKMLNVTAPTPQQLQAFKNEVGVLRKTRHVNILLFMGYSTAPQLAIVTQWCEGSSLYHHLHIIETKFEMIKLIDIARQTAQGMDYLHAKSIIHRDLKSNNIFLHEDLTVKIGDFGLATVLSGSILWMAPEVIRMQDKNPYSFQSDVYAFGIVLYELMTGQLPYSNINNRDQIIFMVGRGYLSPDLSKVRSNCPKAMKRLMAECLKKKRDERPLFPQILASIELLARSLPK
1UWH_1_k12
1
-11.7
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12374
P01631
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
PdAdAfAdQdRpPpYqSaDdPpSvDqPvRlTrAnYcFvDvEvVlAlDvAqLlEqRvSlLqKvEvIvGpThPhYpDcTvAfIfSvRgVwVdVaDdRpGsEaIiTeFtHeVgQeRlEvHcLpLqDvVsAlTqRcLqRcDpDpPpAsLrRnFfEpLdCwLpGeVkTdGwVdHaYdPpEpDpEaGqNfEgLiHkAiVkYiAwLtRaShIpTvHvNgYdEiIhRiLyEiVyStCgPhDpSvDqPqHeIhPaSdInVcSvVrYvPvTvNhDqWvHrEvRvEvAnWcDvFvFpGvIrIdFhDpGpHrPpAvLvTd
PAAAQRPYSDPSDPRTAYFDEVADALERSLKEIGTPYDTAISRVVVDRGEITFHVQREHLLDVATRLRDDPALRFELCLGVTGVHYPEDEGNELHAVYALRSITHNYEIRLEVSCPDSDPHIPSIVSVYPTNDWHEREAWDFFGIIFDGHPALT
3MCR_1_k12
0
-3.5
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446996
B1KD83
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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7JWF_5_k12
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446273
Q7T6D2
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O=CN(O)CCP(=O)(O)O
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1IF2_1_k12
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15906
P00720
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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3GL1_1_k12
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24916900
Q9GK12
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6JN4_1_k12
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135747590
P41182
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P0DTC1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5WHT_3_k12
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31291
P0DOX7
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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GSSSTGAQVSSQKVGAHESTINYTTINYYRDSASNAASKQDFSQDPSKFTEPIKDVLIKTAPMLN
1AR7_1_k12
0
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679
O93740
[OH0][=S@@][Branch1][C][CH3][CH3]
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5BQ0_2_k12
0
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445184
Q04609
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4P4B_2_k12
0
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130215601
Q9I685
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NC1=C2NCNC2NCN1
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8CFV_5_k12
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753
I6YDK7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SFADEHRRLVAELNNKLAAAALGGNERARKRHVSRGKLLPRERVDRLLDPGSPFLELAPLAAGGMYGDESPGAGIITGIGRVSGRQCVIVANDATVKGGTYYPMTVKKHLRAQEVALQNMLPCIYLVDSGGAFLPRQDEVFPDREHFGRIFYNQATMSAKGIPQVAAVLGSCTAGGAYVPAMSDEAVIVREQGTIFLGGPPLVKAATGEIVSAEELGGGDLHSRTSGVTDHLADDDEDALRIVRAIADTFGPCEPAQWDVRRSVEPKYPQAELYDVVPPDPRVPYDVHEVVVRIVDGSEFSEFKAKYGKTLVTAFARVHG...
4Q0G_1_k12
0
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Q39054
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s619
P06213
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90655273
P0DOX5
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5W0D_2_k12
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s335
P07711
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NCC1(NC(=O)[C@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ccc(Br)cc3)CC2)CC1
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2YJ2_1_k12
1
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753
P30419
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6SK2_2_k12
0
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s656
Q5SHX3
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH1][=OH0][NH0][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][=Branch1]
O=CCCCCCN1C=CNC1
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7Y0U_1_k12
0
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174
P06276
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FH1_1_k12
0
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s228
Q76LV2
[NH0][Branch1][C][H][CH2][CH1][=CH0][Branch2][Ring1][#Branch1][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0][Ring1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH3][OH0][Ring2][Ring1][C]
COC(=O)C1=C(C)NNC1C1=CCNO1
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2YEI_2_k12
2
-6.8
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447053
P22895
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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APESWDWSKKGVITKVKFQGQCGSGWAFSATGAIEAAHAIATGNLVSLSEQELIDCVDESEGCYNGWHYQSFEWVVKHGGIASEADYPYKARDGKCKANEIQDKVTIDNYGVQILSNESTESEAESSLQSFVLEQPISVSIDAKDFHFYSGGIYDGGNCSSPYGINHFVLIVGYGSEDGVDYWIAKNSWGEDWGIDGYIRIQRNTGNLLGVCGMNYFASYPIIEK
2B1M_2_k12
0
-4
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s453
P23222
[CH2][Branch2][Ring1][O][NH0][Branch1][C][CH3][C@H1][CH0][=CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Ring1][O][H][CH2][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H]
CN(CCNC(=O)CNc1ccccc1)[C@@H]1NCNc2[nH]ccc21
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GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
7N4R_1_k12
1
-8.1
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445184
P52732
[CH2][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][#C]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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GSPVDICTAKPRDIPMNPMCIYREQKIPEATNRRVWELSKANSRFATTFYQHLADSKNDNDNIFLSPLSISTAFAMTKLGACNDTLQQLMEVFKFDTISEKTSDQIHFFFAKLNCRLYRKANKASKLVSANRLFGDKSLTFNETYQDISELVYGAKLQPLDFKENAEQSRAAINKWVSNKTEGRITDVIPSEAINELTVLVLVNTIYFKGLWKSKFSPENTRKELFYKADGESCSASMMYQEGKFRYRRVAEGTQVLELPFKGDDITMVLILPKPEKSLAKVEKELTPEVLQEWLDELEEMMLCVHMPRFRIEDGFSLKE...
1T1F_1_k12
0
-2.8
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8175
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