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
134817491
P14735
[CH3][CH0][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][Ring2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Ring2][Ring1][=Branch2][ClH0]
COC(=O)C(C)CCCC(C)CCc1c(O)c(Cl)c(C)c(C=O)c1O
AdTdGpDlElRcFcYlAqEvHpLdMlPvTvLvQcGvLvLdDpPpEvSvAlHlRvLvAqVqRvFcTlSlLvGlLvLaPdRaAlRpFdQdDqSdDpMqLqEwVfRdVaLqGnHaKiFfRsNhPqVeGeIaAdAeGdFsDaKaHqGlErArVqDvGsLrYvKrMlGvFgGsFeVyEeIyGhSqVaTwPaKaPaQdEqGfNdPdRpPpRfVkFaRdLqPpEvDqQlAkViIfNgRqYrGgFrNhShHnGhLlSvVnVsElHvRsLlRvAvRcQqQvKvQqAvKvLcTrEvDvGrLyPfLyGeVyNeLyGdKyNdKlTpSdVpDd...
ATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAGA...
5ZF4_4_k12
1
-9
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6503
L0DSL2
[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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NLKPVDAMQCFDCHTQIEDMHTVGKHATVNCVHCHDATEHVETASSRRMGERPVTRMDLEACATCHTAQFNSFVEVRHESHPRLEKATPTSRSPMFDKLIAGHGFAFEHAEPRSHAFMLVDHFVVDRAYGGRFQFKNWQKVTDGMGAVRGAWTVLTDADPESSDQRRFLSQTATAANPVCLNCKTQDHILDWAYMGDEHEAAKWSRTSEVVEFARDLNHPLNCFMCHDPHSAGPRVVRDGLINAVVDRGLGTYPHDPVKSEQQGMTKVTFQRGREDFRAIGLLDTADSNVMCAQCHVEYNCNPGYQLSDGSRVGMDDRRA...
3FO3_3_k12
0
-2.8
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478951
P06010
[CH0][=Branch1][C][=OH0][OH0][C@H1][Branch2][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][C@H1][CH2][C@@H1][Branch1][Ring1][OH0][CH3][C@H1][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][#Branch2][CH2][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][CH1][=CH0][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ri...
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)C=C(C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)C=CC=CC=C1C
SdPaKqYkTdKkSdVwLpKdKaGaDpKvTpNaFaPaKdKqGfDwVkVwHwCkWwYkTwGkTaLfQpDvGrTdVtFlDdTtNqIpQdNvAgKgPtLdSiFdKgVaGdVpGpKpVaIfRqGqWcDnEvAvLrLrTvMgShKaGfEiKwAmRkLmEwIgEwPlEvWrAhYvGaKqKpGaQdPvDvAsKpIgPhPgNrAtKtLmTiFmEtVmEtLtVhDdIiDdSdIpLqWlHlEvMlWlHlEvGlLlEvEvAlScRcLcYcFvGpEvRvNhVnKvGvMsFcEvVsLvEvPvLsHlAvMvMvEvRvGpPaQdTdLpKrEsTpSv...
SPKYTKSVLKKGDKTNFPKKGDVVHCWYTGTLQDGTVFDTNIQNAKPLSFKVGVGKVIRGWDEALLTMSKGEKARLEIEPEWAYGKKGQPDAKIPPNAKLTFEVELVDIDSILWHEMWHEGLEEASRLYFGERNVKGMFEVLEPLHAMMERGPQTLKETSFNQAYGRDLMEAQEWCRKYMKSGNVKDLTQAWDLYYHVFRRIS
5GPG_1_k12
1
-18.7
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5819
O15540
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4X30_1_k12
1
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174
P0ABQ6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3A4J_1_k12
0
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s713
P0DTC1
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7LZX_3_k12
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753
Q63273
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2J6C_1_k12
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10348528
P60016
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3K1W_1_k12
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284
P0A9P4
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3VI6_1_k12
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444205
P24627
[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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7EVQ_2_k12
0
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8117
Q9I685
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6GE9_1_k12
0
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10979523
O74933
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CC(=O)N[C@H]1[C@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
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2YQH_1_k12
1
-7.1
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[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1567
P49851
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4MWZ_1_k12
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243
P00760
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
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1VE9_1_k12
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753
Q6PJP8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8J0Q_1_k12
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753
Q9Y4I1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5V36_1_k12
0
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s826
Q3UYG8
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5FSY_1_k12
1
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s650
P31012
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CC1NC=C(COP(=O)(O)O)C(CN[C@@H](Cc2ccc(O)c(F)c2)C(=O)O)=C1O
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6DZ5_1_k12
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174
Q460N5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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78057
P31224
[OH0][Branch1][=Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCOCC
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5JMN_10_k12
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284
P0DTC1
[CH1][=Branch1][C][=OH0][OH0][H]
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GEYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTN
5LE1_3_k12
0
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s1045
Q6P988
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3A2J_1_k12
1
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753
Q00668
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7O1X_3_k12
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679
O14733
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6YG2_2_k12
0
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s45
P00489
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1C8L_3_k12
1
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8117
P41365
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3K1J_3_k12
0
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447053
P01857
[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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3AGV_7_k12
0
-3.7
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5288834
P16094
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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3LGQ_2_k12
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A1D1Z9
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5ZHP_4_k12
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Q6DN04
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3776
P35992
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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3S3F_1_k12
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s601
D3QY10
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SdGaFdRdKqMdAaFaPdScGpKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIqCdTdSpEvDcMfLqNpPhNpYsEvDvLsLpIvRpKdSdNqHvNrFmLwViQgAdGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIaDdYaDrCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
6WNP_1_k12
1
-7.7
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s611
P0DTC1
[C@@H1][Branch1][#Branch2][CH2][OH0][PH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][O][CH2][CH2][Ring2][Ring1][#Branch1]
NC1C=CN([C@H]2CC[C@H](COP(O)O)O2)C(=O)N1
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TLNGGITDMLTELANFEKNVSQAIHKYNAYRKAASVIAKYPHKIKSGAEAKKLPGVGTKIAEKIDEFLATGKLRKLEKIRQDDTSSSINFLTRVSGIGPSAARKFVDEGIKTLEDLRKNEDKLNHHQRIGLKYFGDFEKRIPREEMLQMQDIVLNEVKKVDSEYIATVCGSFRRGAESSGDMDVLLTHPSFTSESTKQPKLLHQVVEQLQKVHFITDTLSKGETKFMGVCQLPSKNDEKEYPHRRIDIRLIPKDQYYCGVLYFTGSDIFNKNMRAHALEKGFTINEYTIRPLGVTGVAGEPLPVDSEKDIFDYIQWKYRE...
6CR6_1_k12
2
-6.1
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s687
Q06903
[P@@][=Branch1][C][=OH0][Branch2][=Branch1][Ring2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=...
CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NC=CSC(=O)C[C@@](C)(O)CC(=O)O
LdDaSqRaLpPdAcFlRvNpLdSdPpAlAvRnLlDvHvIlGcQvLvLlGvLpSdHpDvDlVsSvLcLvAvNdApGdAlLaPpMvDvIlAvNcGvMfIdEdNpVdIdGdTdFdEaLfPdYkAdVwAaStNlFaQdIeNqGrRrDgVaLiVfPiLfVtVdEhEdPpSpIlVsAvAlAlSnYvMlAsKnLqAqRvAvNpGpGhFkTyTkSdSwSfAfPqLkMwHkAkQkVwQkIwVdGpIfQlDcPqLvNvAlRqLvSlLcLvRvRcKfDvEvIlIqEvLqAlNcRvKqDcQvLpLqNvSvLvGpGkGgCfRdDtIkEdVkHd...
LDSRLPAFRNLSPAARLDHIGQLLGLSHDDVSLLANAGALPMDIANGMIENVIGTFELPYAVASNFQINGRDVLVPLVVEEPSIVAAASYMAKLARANGGFTTSSSAPLMHAQVQIVGIQDPLNARLSLLRRKDEIIELANRKDQLLNSLGGGCRDIEVHTFADTPRGPMLVAHLIVDVRDAMGANTVNTMAEAVAPLMEAITGGQVRLRILSNLADLRLARAQVRITPQQLETAEFSGEAVIEGILDAYAFAAVDPYRAATHNKGIMNGIDPLIVATGNDWRAVEAGAHAYACRSGHYGSLTTWEKDNNGHLVGTLEMP...
4I6A_1_k12
1
-8.2
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8117
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753
P00918
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4U2A_2_k12
0
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444205
Q00511
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4YDL_1_k12
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78225628
P17597
[CH2][Branch1][=N][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
TdFdIdSqRdFdAdPlDpQfPwRdKfGlAlDlIvLlVvEvAlLcEvRvQvGvVaEqTeVeFeAeYaPdGdGdAlScMpElInHvQvAsLvTvRvSdSdSrIhRdNyVqLhPfRpHaElQcGlGrVlFlAlAqEqGlYlAqRqSqSfGvKaPeGgIeCyIeAfTeSaGaPrGrAlTvNrLnVvSvGsLqAlDlAqLaLqDlSlVtPqLyVeAyIeTyGgQaVaPaRvRvMcIpGpTvDpAdFdQrEhTdPpIsVqEvVvTcRvSvIrTwKlHeNeYeLeVdMpDaVsEqDcIsPlRqIvIsEvEvAsFnFcLsAqTnSpGq...
TFISRFAPDQPRKGADILVEALERQGVETVFAYPGGASMEIHQALTRSSSIRNVLPRHEQGGVFAAEGYARSSGKPGICIATSGPGATNLVSGLADALLDSVPLVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVMDVEDIPRIIEEAFFLATSGRPGPVLVDVPKDIQQQLAIPNWEQAMRLPGYMSRMPKPPEDSHLEQIVRLISESKKPVLYVGGGCLNSSDELGRFVELTGIPVASTLMGLGSYPADDELSLHMLGMHGTVYANYAVEHSDLLLAFGVRFDDRVTGKLEAFASRAKIVHIDIDSAEIGKNK...
1YI0_3_k12
0
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174
Q9ST27
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2WZ1_1_k12
0
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s1127
P29476
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CCCCNC1NC=C(C(=O)NC2CCN(CCCF)CC2)C(N[C@H]2CC[C@H](O)CC2)N1
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7M5Z_1_k12
1
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174
P29473
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PWJ_2_k12
0
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64960
A0A024SH76
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1QK0_6_k12
2
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s2
P0DTC1
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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ATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGAGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWG...
6BAG_2_k12
0
-3.6
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s299
P16211
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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ASMKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFAPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKA...
4WUO_2_k12
1
-10.1
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s713
P54760
[NH0][Branch1][C][H][OH0][CH0][Branch1][O][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH1][Ring1][=Branch1][=CH0][Branch2][Ring1][=Branch1][CH2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][#Branch2][C@@H1][Ring2][Ring1][=Branch2][CH0][=CH0][Branch1][=Branch2]...
O=C(O)c1ccc(NCC2=C(c3cc[nH]c3)ON[C@H]2c2c(Cl)cccc2C(F)(F)F)cc1
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SLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLHKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFS
6SAL_1_k12
1
-13.5
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s733
P04191
[C@H1][Branch1][O][CH2][OH0][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH3][Branch2][Ring1][Ring1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][H][OH0][CH0][=Branch1][C][=OH0][CH2][CH3]
CCC[C@H](O)OC[C@@H](CO[P@](=O)(O)OCCN)OC(=O)CC
MdEdAlAqHqSqKpSaTlEvEvClLcAvYvFlGvVaSdEqTqTaGwLaTaPpDvQsVlKvRvHqLcEvKvYfGpHwNqEaLePdAdEdEdGdKdSdLpWvEnLlVlIvEvQlFvEpDaLlLlVlRvIlLlLlLvAlAlCvIlSqFvVvLlAlWvFpEdEdGvEvEvTdIdTlAsFpVvElPsFvVvIsLvLcIlLsIvAvNsAsIvVcGsVvWvQvEvRvNpAaEdNdAlIlEvAvLlKrEvYlEaPdEqMwGfKwVfYhRhAnDvRdKnSdViQdRiIgKgAlRrDsIdVgPqGfDgIkVgEkVdAfVaGpDdKaVaPr...
MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLA...
3NAN_1_k12
2
-5.3
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753
P15379
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdQaIkDeLwNeVwTfCwRfYfAqGqVkFiHwVtEdKiNpGpRdYqSaIaSfRpTqErAqAqDlLqClQvAlFqNvSwTgLfPaTdMlDvQsMvKqLnAsLlSvKqGpFdEfTdCqRwYwGaFdIhEdGpNfVtVwItPaRaIdHaPqNdAcInCgAlAnNrHdThGgVtYrItLdVdTdSdNpTdSgHtYtDiThYmCtFgNdAnSvAdPdPrEgEtDgCgTdSdVdTaDdLrPrNrSfFaDaGaPaVyTwIyTwIyVaNyRpDvGgTdRiYhStKdKhGgEhYrRrTdHdQpEvDsId
NQIDLNVTCRYAGVFHVEKNGRYSISRTEAADLCQAFNSTLPTMDQMKLALSKGFETCRYGFIEGNVVIPRIHPNAICAANHTGVYILVTSNTSHYDTYCFNASAPPEEDCTSVTDLPNSFDGPVTITIVNRDGTRYSKKGEYRTHQEDI
5BZI_2_k12
0
-3.4
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447053
P00698
[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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4UFB_2_k12
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s299
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6OWP_1_k12
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174
P09788
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4YN2_3_k12
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8D0Q_2_k12
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P49001
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5E1D_1_k12
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753
P02911
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6MKU_3_k12
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679
P63018
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5AQO_4_k12
0
-2.6
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s251
P9WNG3
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
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8F83_1_k12
1
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84265
P18031
[C@@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O
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2CGY_3_k12
2
-5.1
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753
Q6P988
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7R3S_1_k12
0
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s480
P9WPP7
[CH1][=CH1][CH0][Branch1][N][NH0][CH2][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H][=CH0][CH2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Ring1][=Branch2][NH0][Ring2][Ring1][Ring2][H]
NC1=CC=C2NC=CC(N3CNCN3)=C2C1
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TATVLLEVPFSARGDRIPDAVAELRTREPIRKVRTITGAEAWLVSSYALCTQVLEDRRFSMKETAAAGAPRLNALTVPPEVVNNMGNIADAGLRKAVMKAITPKAPGLEQFLRDTANSLLDNLITEGAPADLRNDFADPLATALHCKVLGIPQEDGPKLFRSLSIAFMSSADPIPAAKINWDRDIEYMAGILENPNITTGLMGELSRLRKDPAYSHVSDELFATIGVTFFGAGVISTGSFLTTALISLIQRPQLRNLLHEKPELIPAGVEELLRINLSFADGLPRLATADIQVGDVLVRKGELVLVLLEGANFDPEHFPN...
4G1X_2_k12
1
-7.6
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311
Q4L4Y7
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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2BHB_1_k12
0
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A6Q234
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5V7N_3_k12
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COC(=O)c1ccc(C(=O)OCCO)cc1
NdPqYlAdRwGdPdNqPdTdAlAvSqLqElAdSlAaGhPqFfTdVkRdSkFdTkVdSdRdPqSqGlYfGcAtGkTmVkYiYaPgTlNdAgGpGaTaVhGaAeIeAeIeVePeGaYqTlAdRfQqSqSfIaKvWsWlGrPrRlLqArSrHnGqFyViVyImTyIgDhTgNpSdTsLhDdQaPlSqSsRlSlSvQsQrMvAsAvLlGvQvVvAvSvLlNcGcTpSvSpShPpInYpGrKrVhDpTsAqRfMyGeVyMeGyWaAaMrGnGlGsGnSrLlIvSnAqAlNvNpPvSsLhKqAeAyAePyQeAqPyWaDdSpSdTl...
NPYARGPNPTAASLEASAGPFTVRSFTVSRPSGYGAGTVYYPTNAGGTVGAIAIVPGYTARQSSIKWWGPRLASHGFVVITIDTNSTLDQPSSRSSQQMAALGQVASLNGTSSSPIYGKVDTARMGVMGWAMGGGGSLISAANNPSLKAAAPQAPWDSSTNFSSVTVPTLIFACENDSIAPVNSSALPIYDSMSRNAKQFLEINGGSHSCANSGNSNQALIGKKGVAWMKRFMDNDTRYSTFACENPNSTRVSDFRTANCS
5XH3_2_k12
2
-5.8
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90655273
P0DOX7
[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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2QFA_1_k12
0
-4.9
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s419
Q08210
[OH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][CH3][CH2][Ring1][#Branch1]
CN1CC(C(=O)NCc2ccc(Cl)cc2)=CN1
GdVfPaTkYeGaAaIwIeLaDaEaTvLnEfNkVtLkLwVfQaGwYdLdAvKrSgGfWtGaFgPqKmGdKgVdNdKpEpEdAdPrHlDvCrAhAqRvErVqFcEqEaTwGvFdDgIcKsDvYfIfCdKvDvDaYwIdEwLdRqIdNvDnQyLiAyRiLhYhIyIgPyGhIdPhKpDvTdKhFtNdPhKnTpRcRnEtItRdNdImEdWmFdSgIlEvKpLdPaClHdRfNdDaMvTvPvKvSpKdLgGdLgAdPdNdKrFhFvMhAhInPpFcInRvPvLvRvDvWvLcSvRvRvFpGd
GVPTYGAIILDETLENVLLVQGYLAKSGWGFPKGKVNKEEAPHDCAAREVFEETGFDIKDYICKDDYIELRINDQLARLYIIPGIPKDTKFNPKTRREIRNIEWFSIEKLPCHRNDMTPKSKLGLAPNKFFMAIPFIRPLRDWLSRRFG
5QP9_3_k12
1
-7.5
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174
P04191
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5D0R_2_k12
0
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176
P47929
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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HHSSPRLFMLSSTSSDALRQTARQLATWVEEHQDCVAASDLAYTLARGRAHRPVRTAVVAANLPELVEGLREVADGDALYDAAVGHGDRGPVWVFSGQGSQWAAMGTQLLASEPVFAATIAKLEPVIAAESGFSVTEAITAQQTVTGIDKVQPAVFAVQVALAATMEQTYGVRPGAVVGHSMGESAAAVVAGALSLEDAARVICRRSKLMTRIAGAGAMGSVELPAKQVNSELMARGIDDVVVSVVASPQSTVIGGTSDTVRDLIARWEQRDVMAREVAVDVAFHSPQVDPILDDLAAALADIAPMTPKVPYYSATLFDP...
7AGQ_2_k12
0
-3.4
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79148
P60052
[CH2][Branch1][Ring2][CH2][SH0][H][CH2][CH2][SH0][H]
SCCCCS
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ATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQATKAVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
8CCX_2_k12
0
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s601
P25321
[CH0][Branch1][=C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][NH0][Branch1][C][H][H][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH2][CH0][Ring1][#Branch1][=CH0][Ring2][Ring1][Ring1][NH0][Branch1][C][H][H]
NNC(=O)C1=CNC2=CC=C(F)CC2=C1N
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ASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV
6JVH_1_k12
1
-9.6
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174
P10253
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5KZX_2_k12
0
-2.6
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284
O75469
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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4OMD_1_k12
0
-2.5
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753
Q8DIF8
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdAqLaReVeLeVeNeMpDdGqVaLfAfDpFlEvGvGlFlLvRvKqFlRcAvRvFcPvDpQdPdFaIaAdLlElDrRaRaGaFpWdVrSlEvQvYlGcRvLvRdPpGpLrSsEvKsAsIvSvIqWvEvSdKaNcFsFlFlEpLtEdPtLfPpGlArVlEvAlVvKvEvMqAcSpLdQpNsTyDhVyFaIyCeTySePfIdKpMnFpKpYhCgPvYvEsKvYlAvWnVcEcKvYrFpGnPpDvFnLsEvQrIyVdLyTdRpDaKcTqVpVpSaAgDaLeLyIeDeDqRhPpDdIhTdGdAdEhPpTdPrSnWyEqHyVaLh...
RALRVLVNMDGVLADFEGGFLRKFRARFPDQPFIALEDRRGFWVSEQYGRLRPGLSEKAISIWESKNFFFELEPLPGAVEAVKEMASLQNTDVFICTSPIKMFKYCPYEKYAWVEKYFGPDFLEQIVLTRDKTVVSADLLIDDRPDITGAEPTPSWEHVLFTACHNQHLQLQPPRRRLHSWADDWKAILDSKRP
1Z4M_1_k12
0
-3
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753
Q315G1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdVwKkAkVkAwVwVkRaGfDqSfKqVkTtGwTmVkTmFwEdQaEdSdEqSqSgPwTiIkIiTkWiDkIiTaGrHaDdPaNqAaKwRwGwMkHwIwHaTcFaGlDdNcTpNvGhCpTvSvAlGhPfHgFaNaPpHpGpKfTwHdGfAaPlTpDdEpNrRhHgVlGgDgLpGfNtIfEgThDhArNrGrNiSgKiGdTmMdTtDgHrLrVaKgLcIdGdPdEsShVqIqGrRhTkVmVfViHaAnGaThDqDcLgGlKpGpGpNdEpEvSnLrKtThGsNpArGhPhRtPrAmCmGgVgIiGhItAdQd
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6ZS1_1_k12
0
-3.4
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753
Q9Y233
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPvHpMdAdTlGlQlDqRfVkVkAkLkVwDfMfDaClFqFvVqQvVlEvQcRvQvNpPvHvLsRpNpKhPwCeAfVeVfQeYdKqSpWpKqGgGgGfItIqAtVtShYpEnAlRvAvFlGvVdTdRgSrMdWrAvDnDvAsKcKvLsCpPvDpLyLyLyAdQyVaRdEdSdRlGrKgAgNdLcTvKsYlRqEvAlSlVvEvVlMlEvIlMlSvRvFqAaVfIwEdRcApSdIsDgEmAiYmVgDtLcTrSvAvVlQlEvRvLlQvKvLcQpGlQpPaIdSdAvDvLlLaPqSfTeYaIeEpGpLdPdQdGdPpTdVdQd...
GPHMATGQDRVVALVDMDCFFVQVEQRQNPHLRNKPCAVVQYKSWKGGGIIAVSYEARAFGVTRSMWADDAKKLCPDLLLAQVRESRGKANLTKYREASVEVMEIMSRFAVIERASIDEAYVDLTSAVQERLQKLQGQPISADLLPSTYIEGLPQGPTVQKEGMRKQGLFQWLDSLQIDNLTSPDLQLTVGAVIVEEMRAAIERETGFQCSAGISHNKVLAKLACGLNKPNRQTLVSHGSVPQLFSQMPIRKIRSLGGKLGASVIEILGIEYMGELTQFTESQLQSHFGEKNGSWLYAMCRGIEHDPVKPRQLPKTIGCS...
4ECV_1_k12
0
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92332561
P24300
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6S88_2_k12
0
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s605
Q01782
[C@@H1][Branch1][P][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2][CH2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Ring1][Branch2][OH0][Ring2][Ring1][#Branch1]
O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2ccc(O)cc21
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5L42_3_k12
1
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15600
Q5UXY6
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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4PXK_1_k12
0
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444205
P06276
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6SAM_1_k12
0
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s402
P45568
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CC(=O)[C@@H](O)C(O)(O)COP(=O)(O)O
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1Q0Q_2_k12
1
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11550167
P03366
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OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@H]1O
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8PPN_1_k12
0
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965
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5ZTK_1_k12
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Q9I6D1
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6HKV_1_k12
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444205
P13006
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8JPZ_1_k12
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s1096
P68136
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CNC1=C2NNC(C)N2C=C(C2Nc3ccc(N4CCN(C)CC4)cc3N2Cc2ccccc2)N1
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8PIQ_2_k12
1
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86281822
P0A988
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O=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
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5U3Y_4_k12
1
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s877
B4F0B1
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6LLA_3_k12
1
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s606
P01008
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][O][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch1]
C[C@@H](O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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3A4X_2_k12
2
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s729
P10147
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2FDE_1_k12
1
-9.2
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174
P97612
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7PC4_1_k12
0
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174
P25148
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3TZT_1_k12
0
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753
P14891
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MAANPYERGPDPTESSLEASSGPFSVSETSVSRLSASGFGGGTIYYPTTTSEGTYGAVAISPGYTATQSSIAWLGPRLASHGFVVITIDTNTTFDQPDSRARQLMAALNYLVNRSSVRSRIDSSRLAVMGHSMGGGGTLRAAEDNPSLKAAIPLTPWHTNKNWSSVRVPTLIIGAENDTIAPVSSHAKPFYNSLPSSTPKAYLELNGASHFAPNSSNTTIGKYSIAWLKRFVDNDTRYSQFLCPAPHDDSAISEYRSTCPY
8ETY_4_k12
0
-2.8
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s126
P23919
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH2][Ring1][O][CH2][CH2][Ring2][Ring1][#Branch1]
CC1=C(O)NC(=O)N([C@H]2CC[C@H](COP(=O)(O)O)O2)C1
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RRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAFTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIATATEKPLGELWK
1NN0_1_k12
1
-8.2
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s178
P30613
[C@@H1][Branch2][Ring1][#C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][CH2][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branc...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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MYTFVVRDENSSVYAEVSRLLLATGQWKRLRKDNPRFNLMLGERNRLPFGRLGHEPGLVQLVNYYRGADKLCRKASLVKLIKTSPELSCTWFPESYVIYPTDEREVFLAAYNGNVWIAKSISSEASELLDFIHVIQKYLEKPLLLEPGHRKFDIRSWVLVDHLYNIYLYREGVLRTSSEPYNSADKTCHLTNHCIQKEYSNYGRYEEGNEMFFEEFNQYLMDALNTTLENSILLQIKHIIRSCLMCIEPAISTKHLHYQSFQLFGFDFMVDEELKVWLIEVNGAPACAQKLYAELCQGIVDVAISSVFPLASIFIKL
5XAG_6_k12
1
-8.7
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s417
Q5R5H1
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4U7W_1_k12
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6RNP_3_k12
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Q91WR5
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8GB8_2_k12
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s655
P04629
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C[C@H]1CNC(=O)C2=CNN3CC=C(NC23)N[C@H](C)c2cc(F)ccc2O1
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7VKN_1_k12
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