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
s611
Q7K4Y6
[NH0][CH0][=CH0][Branch1][#Branch2][CH1][=CH0][Branch1][Ring1][CH2][CH3][SH0][Ring1][#Branch1][CH1][Branch1][N][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH2][C@H1][Ring2][Ring1][Ring2][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][Ring2][Ring1][=Branch2][CH3]
CCc1cc2c(s1)N1C(C)NN[C@@H]1CNC2c1ccccc1Cl
SdMdNdPdPpPdPdEdTlSdNdPvNpKqPdKfRdQlTdNpQlLlQvYlLcLqRpVqVlLlKvTvLlWcKvHdQpFlAqWvPvFqQqQdPwVdDdAcVvKvLvNvLnPvDcYlYcKvIqIqKvTpPtMaDgMsGvTsIlKnKsRnLsEvNvNrYvYdWhNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCqYpIrYvNdKdPpGpDpDpInVnLvMsAsEvAvLsEvKvLsFnLvQvKsIvNvEpLrPdTdEd
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE
4C66_1_k12
1
-7.9
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445184
O67931
[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
HdCqRaLdDdKpSvNlFaQpQdPpYvIlTlNvRlTlFlMvLqAlKqEvAlSvLvAvDqQpNdTpDpVdRdLqIdGdEvKlLlFcHvGpVpSdMlSlEcRlClYvLlMlKlQvVlLlQvFcTlLlEpEpVaLlFvPvQvScDvRpFpQvPpYsMsQvErVnVsPvFsLsAvRvLvSsNvRvLcSpTvCpHdIdEpGdDdDcLpHvIsQvRvNsVvQvKvLsKvDvTvVlKvKvLvGdEnSsGsEsIsKsAvIsGnEcLsDnLvLsFvMvSsLnRsNsAsCnId
HCRLDKSNFQQPYITNRTFMLAKEASLADQNTDVRLIGEKLFHGVSMSERCYLMKQVLQFTLEEVLFPQSDRFQPYMQEVVPFLARLSNRLSTCHIEGDDLHIQRNVQKLKDTVKKLGESGEIKAIGELDLLFMSLRNACI
3DGC_5_k12
0
-3.6
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22894459
Q47CX0
[CH2][Branch1][O][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
CCOCCOCCOCCOCCOCCOCCOC
LdPaPaGqWkEdKwAdMaSdRpSvSpGrRqViYwYiFaNgHnIlTqNrAdSiQgWrEdRdPdSdEaPdAfRkVfRwCkSfHkLaLfVdKaHeSpQqSaRpRdPqSqSaWpRvQgEgKgIhThRhThKlEvEvAsLlEvLvIlNvGvYvIvQvKcIcKvSvGvEvEdDhFqElSrLcArSlQvFhSgDrCdSpScAsKvAvRsGrDtLdGgAmFdSgRpGpQpMdAfKvPsFvErDrAnSqFrArLdRdTaGqEdMwSgGgPwVgFqTdDsSrGgItHmIiImLhRtThEd
LPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMAKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
2XP6_2_k12
0
-4.1
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174
C7C422
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TSQVRQNYHQDSEAAINRQINLELYASYVYLSMSEYFDRDDVALKNFAKYFHHQSHEEHEHAHKLMKLQEQRGGRIFLQDIQKADEDDWESGLNAMEAALHLEKNVNQSLLELHKLATDKNDPHLADFIETHYLNEQVKAIKELGDHVTNLRKMGAPESGLAEYLFDKHTLG
4DYY_1_k12
0
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5232593
P39631
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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5U9C_2_k12
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s814
Q5KTI5
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NC(CO)(C(O)O)C(O)O
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4HA3_2_k12
2
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303705
Q9L4P2
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8TDC_1_k12
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5ETP_1_k12
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C1CNCN1
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8DGE_3_k12
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7V1B_1_k12
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P96787
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4H97_3_k12
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s517
P17612
[CH0][=Branch1][C][=OH0][Branch2][Ring2][Ring1][NH0][Branch1][C][H][C@H1][NH0][Branch1][C][H][CH0][Branch2][Ring1][C][CH0][=CH1][NH0][Branch1][C][H][CH1][CH0][Ring1][=Branch1][=CH1][CH1][=CH1][NH0][Ring1][=Branch1][H][=CH1][SH0][Ring1][P][CH2][CH0][=CH1][CH0][Branch1][S][OH0][CH2][CH2][CH2][C@H1][CH2][CH2][NH0][Branch1...
O=C(Cc1cccc(OCCCC2CCNCC2)c1)N[C@H]1NC(C2=CNC3NC=CC=C23)=CS1
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SVKEFLAKAKEDFLKKWESPAQNTAHLDQFERIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEE...
5UZK_1_k12
1
-10
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17472
P23946
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
4ZKR_1_k12
0
-3.9
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134958427
Q82PP4
[NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][C@H1][NH0][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][Ring1][N][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H]
CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
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7WY1_3_k12
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s59
Q86TU7
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6V62_2_k12
1
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s669
P55245
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5HIC_1_k12
1
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73010360
Q4D3W2
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch2][Ring1][=Branch1][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][OH0][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][O][CH0][Ring2][Ring1][#Branch2][=OH0]
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc(OC(F)(F)F)cc1
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIE
3W74_3_k12
1
-8.6
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447053
P32582
[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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5AM9_2_k12
0
-3.4
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5054
P0C0Y9
[CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][Ring1][#Branch2]
Oc1cccc(O)c1
FdVvNvQvHvLvCvGlSvHvLvVqEvAvLqYcLvVvCvGpEpRnGgFdFdYdTdPsKdFdVvNvQvHvLvCvGvSvHvLvVvEvAvLvYcLvVvCcGpEpRvGdFdFdYdTdPdKdGdIcVcEvQvCpCvTvSdIpCdSdLpYvQrLvEvNvYpCdNdFdVcNvQvHvLvCvGvSvHvLvVvEvAvLvYcLvVvCcGpEpRvGdFdFdYdTdPd
FVNQHLCGSHLVEALYLVCGERGFFYTPKFVNQHLCGSHLVEALYLVCGERGFFYTPKGIVEQCCTSICSLYQLENYCNFVNQHLCGSHLVEALYLVCGERGFFYTP
4AJX_1_k12
2
-5.4
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s81
Q9I685
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Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1NC1NC=CC(C2=CC=CNC2)N1
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6JOL_1_k12
1
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s45
Q9Z1P3
[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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3BM5_1_k12
2
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s89
P03420
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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1JQI_2_k12
1
-13.2
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s697
P00929
[NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH2][NH0][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][O][Ring1][=Branch1][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][Branch2][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Br...
COc1ccc(N(Cc2cccc(Cl)c2)C(=O)CN2NNc3ccccc32)cc1
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSvEvDcMqLqNpPpNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GG7_2_k12
1
-8.5
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s592
P9WPP1
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][P][CH2][N+1][Branch1][C][H][=CH0][Branch1][Ring1][CH2][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][O]
CCC(=[NH+]CC1=C(O)C(C)NC=C1COP(=O)(O)O)C(=O)O
LdPdGdFlAlTvRlAlIqHcHpGpYdDdPcQvDvHvGvGnAdLsVaPdPdVfYpQqTdAqTfFdTdFdPpTdVvEvYrGvAvAcCcFvApGpEdQnApGdHgFgYgSqRlIlShNdPvTlLqNqLsLlEfArRsMlAqSvLlElGvGaEdAtGkLgAkLfAqSaGlMvGlAqIvTqSlTqLvWvTlLqLdRaPaGqDaEeVeLeLeGeNqTdLaYdGpHvTvFvAcFcLcHvHvGnIvGvEvFrGrVyKhLyRhHyVdDhMqAqDdLlQvArLvElAvApMdTdPlArThRaVeIyYeFyEeSqPlAhNpPdNqMsHrMg...
LPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGHTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLKDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGR...
5X30_1_k12
1
-8.1
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s900
P29473
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][N][NH0][Branch1][C][H][CH2][C@H1][NH0][Ring1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH2][Ring1][=Branch1]
NC1NC(=O)C2=C(NC[C@@H]3COC(=O)N23)N1
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMD...
1DMJ_4_k12
1
-7.9
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753
P42212
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VSKGEELFTGVVPILVELDGDVNGHKFSVSGEGEGDATYGKLTLKFICTTGKLPVPWPTLVTTLVQCFSRYPDHMKQHDFFKSAMPEGYVQERTIFFKDDGNYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNMNSHNVYIMADKQKNGIKVNYKIRHNIEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQSALSKDPNEKRDHMVLLEFVTAAGITL
8BVG_2_k12
0
-3.2
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s655
P14489
[NH0][Branch1][N][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH2][CH3][CH2][CH2][NH0][Branch2][Ring2][Ring1][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Branch1][P][NH0][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][Ring1][#Branch2][NH0][Ring2][Ring1][C][H][CH2][CH...
CCOc1ccccc1N1CCN(C2NCNC(N3CCC(C(=O)O)CC3)N2)CC1
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6UVK_1_k12
1
-8.4
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDcMlLaNpPdNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GF0_1_k12
0
-2
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174
Q12718
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdPdAqYfAlClQfRaPfTqPfLpTdHaHaNeTvGlLlSlEvAlLlEcIlLvAlElAvAcGvFlEvGpSdEpGvRsLnLlTlFsCnRsAvAsSrVqLrKrArLdPhSyPyVdTqTdLlSvQvLcQpGpLpPhHsFdGdEdHvSsSsRvVqVvQvEcLcLnEvHpGvVhCdEvEvVsEvRcVqRvRpSdEqRsYnQvTqMqKvLqFqTcQvIfFfGqVdGdVsKvTnAsDvRvWcYvRvEvGpLdRrTdLlDvDvLcRvEvQpPvQvKpLdTdQpQrQrKvAvGsLsQvHqHvQvDlLlSvTdPwVaLfRvSvDqVvDvAq...
MPAYACQRPTPLTHHNTGLSEALEILAEAAGFEGSEGRLLTFCRAASVLKALPSPVTTLSQLQGLPHFGEHSSRVVQELLEHGVCEEVERVRRSERYQTMKLFTQIFGVGVKTADRWYREGLRTLDDLREQPQKLTQQQKAGLQHHQDLSTPVLRSDVDALQQVVEEAVGQALPGATVTLTGGFRRGKLQGHDVDFLITHPKEGQEAGLLPRVMCRLQDQGLILYHQAFERSFCIFRLPQPGSWKAVRVDLVVAPVSQFPFALLGWTGSKLFQRELRRFSRKEKGLWLNSHGLFDPEQKTFFQAASEEDIFRHLGLEYLP...
7KTC_1_k12
0
-2.6
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8117
Q5GF25
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
AdDwTwIkVwAkVwEwLqDfTfYqPaNpTvDvIlGqDrPdShYgPgHwIiGaItDdIgKrSfVlRnSgKpKkTiAkKhWdNdMdQdNaGqKfVkGkTkAkHkIwIkYdNkSqVvGqKqRkLiSkAmVkViSdYtPpNvGgDdSmAiTiVdSmYdDrVhDrLcDvNvVgLaPdEqWkVwRwVkGkLkSkAfSfTfGaLpYaKaEkTwNwTkIwLqSkWkSkFkTkSkKfLfKaSaNdSdTvTgNdAmLdHiFdViFqNnQfFaSdKqDcQrKpDqLkIdLkQaGwDqAwTgThGdTpDvGrNmLiEgLqTwRdVaSdSpNv...
ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVGKRLSAVVSYPNGDSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNSTTNALHFVFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFDATFTFLIKSSDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDANADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVGKRLSAVVSYPNGDSATVSYDVDLDNVL...
7UOD_3_k12
0
-3.8
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284
Q8CDM1
[CH1][=Branch1][C][=OH0][OH0][H]
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7G8Z_2_k12
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174
P30795
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4B6Z_1_k12
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753
G3XD46
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7ONY_2_k12
0
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76003244
Q6NUK1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH1][=CH1][OH0][H]
OC=COCCO
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4N5X_1_k12
0
-3
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s644
P0DTC1
[C@@H1][CH2][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@H1][Branch2][Ring1][=C][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@@H1][Branch1][#C][CH2][C@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH2][OH0][H][=OH0][C@H1][...
CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](CO)C[C@@H]3C=CNC3=O)N(C(=O)OCc3ccccc3)C[C@H]21
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GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTF
7LYI_2_k12
1
-8.2
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753
Q9ESU6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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RFTERAPKVLALAQEEALRLGHNNIGTEHILLGLVREGEGIAAKALQALGLGSEKIQKEVESLIGRGQTIHYTPRAKKVIELSMDEARKLGHSYVGTEHILLGLIREGEGVAARVLNNLGVSLNKARQQVLQLLGS
8OTK_3_k12
0
-2.7
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5QBI_2_k12
0
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753
P04629
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR
8HXO_1_k12
0
-3.1
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98470
P00163
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1EZV_1_k12
1
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753
P21852
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7N2Q_2_k12
0
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753
Q9X0Y1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3QYP_1_k12
0
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s423
P11309
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GLRQPAPFSDEIEVDFSKPYVRVTMEEACRGTPCERPVRVYADGIFDLFHSGHARALMQAKNLFPNTYLIVGVCSDELTHNFKGFTVMNENERYDAVQHCRYVDEVVRNAPWTLTPEFLAEHRIDFVAHDDIPYSSAGSDDVYKHIKEAGMFAPTQRTEGISTSDIITRIVRDYDV
3HL4_3_k12
1
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284
Q6HAG9
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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4M9D_3_k12
0
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174
P03951
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQSEIKEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVGYGDSQRPICLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
5Q0F_2_k12
0
-2.7
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760826
P11838
[CH0][=Branch1][C][=OH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][OH0][CH2][OH0][Ring1][=Branch1][CH2][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
O=C(CN1CCCCC1)Nc1ccc2c(c1)OCO2
SdTkGfSkAwTkTwTwPqIlDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTtLfNtLaDtFeDkTlGvSaSwDaLaWeVfFeSaSpElTaTdAvSvElVaDdGqQgTrIhYdTyPqSvKpSgTpTqAkKdLfLpSpGpAkTkWfSkIdSaYdGlDvGgSwSiSfSiGaDgVwYiTfDtTwVmSdVgGrGhLqTiVfTgGrQaAiVyEhSyAtKhKyVtSdSnSvFvTsEpDrSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDvNrArKqAvSvLaDcSaPsVkFwTkAdDq...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y3Z_1_k12
1
-7.4
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174
P43235
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
RdTqGaMaLlMcEaGpKaKeGeVeIqIeGdVcAqNaDcKqSaLlAsWlGlIqAlKqAlVnClAnQnGhAyEaVyAeLyTeYdLaSdEpTvFsKvKvRrVcDvPvLsAcEvSvLsGvVhKdLhTyVaPhCaDdVlSlDdAlEvSrVlDlNvMvFlKvVvLcAcEvEvWpGvSaLhDaFeVyVeHqAeVdAfFdSaDdKqNvEvLlKqGdRaYlVvDpTdSdLpGvNrFlLvTvSrMlHsItSlCaYvSsFlTvYsInAlSvKsArElPvLrMhTqNpGaGhSeIyLeTyLeSaYaYcGlAlEpKpVpVdPrHsYcNrVsMs...
RTGMLMEGKKGVIIGVANDKSLAWGIAKAVCAQGAEVALTYLSETFKKRVDPLAESLGVKLTVPCDVSDAESVDNMFKVLAEEWGSLDFVVHAVAFSDKNELKGRYVDTSLGNFLTSMHISCYSFTYIASKAEPLMTNGGSILTLSYYGAEKVVPHYNVMGVCKAALEASVKYLAVDLGKQQIRVNAISAGPVRSDFHYILTWNKYNSPLRRNTTLDDVGGAALYLLSDLGRGTTGETVHVDCGYHVVGMKSVDAPDI
3K2E_1_k12
0
-2.3
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753
Q23760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MWVYRLKGTLEALDPILPGLFDGGARGLWEREGEVWAFFPAPVDLPYEGVWEEVGDEDWLEAWRRDLKPALAPPFVVLAPWHTWEGAEIPLVIEPGMAFGTGHHETTRLALKALARHLRPGDKVLDLGTGSGVLAIAAEKLGGKALGVDIDPMVLPQAEANAKRNGVRPRFLEGSLEAALPFGPFDLLVANLYAELHAALAPRYREALVPGGRALLTGILKDRAPLVREAMAGAGFRPLEEAAEGEWVLLAYGR
3EGV_1_k12
0
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Q9P999
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8ITC_2_k12
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s223
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753
P04191
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7MS2_2_k12
0
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P0ABQ6
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6MT8_2_k12
1
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s701
Q9RZA4
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2XP7_2_k12
2
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84265
Q6DHI5
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5T52_2_k12
2
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174
Q6G2A9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4PY3_1_k12
0
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s59
Q643C8
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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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4M71_1_k12
1
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444205
P11609
[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]
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6CXF_2_k12
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s148
P16094
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1H1T_1_k12
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10931473
P36544
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OC[C@H]1OC[C@H](O)[C@@H]1O
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3ENZ_2_k12
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985
P10901
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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2Z6V_1_k12
2
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6386
P04789
[C@][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
CC(C)(C)O
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2VEK_3_k12
0
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679
Q32ZE1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6T5W_2_k12
0
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4272
P12269
[CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][#C][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH0][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1]
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2
GdLaTfApQcQrLvFlNpCpGpDpGqLdTaYlNlDfFwLdIwLaPfGdYdIfDdFdTdAlDvQlVfDwLaTwSfAdLpTfKlKpIaTiLwKrThPqLeVeSaSdPqMaDqTlVfTdEfAlGlMnAqIqAqMqAlLlTaGtGhIgGyFaIhHhHpNlCdTdPlEvFrQrAlNvErVlRlKcVqKqKpYpEaQfGfFwIaTaDvPcVwVvDcRvVfRvFvEeAcKfMpGrSgRnLvVcIvMvTvKyRpEpDvLdVqVeAaPeApGpIdTdLlKvEvAvNcEvIsLdQvRdSaKdLyPfIyVaNyEvNvDrEgLrVrAtIgIg...
GLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVDRVRFEAKMGSRLVIMTKREDLVVAPAGITLKEANEILQRSKLPIVNENDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLALAGVDVVVLDSSQGNSIFQINMIKYMKEKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGCGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGAS...
1JR1_2_k12
1
-7.6
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753
P14697
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdQaRaIaAeYeVeTeGvGlMqGfGqIlGnTvAlIlCqQvRvLvAvKvDvGrFhRqVyVeAyGeCdGePdNpSdPpRvRpEpKvWsLcEvQvQvKvAvLvGpFdDrFyIhAySfEyGaNqVlAlDdWqDvSrTqKlTvAsFlDvKvVcKcSvEpVpGrEaVhDaVeLyIeNlNpAwGfIdTaRqDfVaVaFpRvKpMdTdRvAvDnWqDvArVrIcDsTgNqLpTsSsLvFvNsVnTvKvQsVhIpDvGvMcAlDvRvGlWaGhReIyVeNyIeSaSaVvNcGlQvKpGnQdFgGrQgTpNrYnSvTvArKrAvGvLsHl...
TQRIAYVTGGMGGIGTAICQRLAKDGFRVVAGCGPNSPRREKWLEQQKALGFDFIASEGNVADWDSTKTAFDKVKSEVGEVDVLINNAGITRDVVFRKMTRADWDAVIDTNLTSLFNVTKQVIDGMADRGWGRIVNISSVNGQKGQFGQTNYSTAKAGLHGFTMALAQEVATKGVTVNTVSPGYIATDMVKAIRQDVLDKIVATIPVKRLGLPEEIASICAWLSSEESGFSTGADFSLNGGLHMGHHGSTQRIAYVTGGMGGIGTAICQRLAKDGFRVVAGCGPNSPRREKWLEQQKALGFDFIASEGNVADWDSTKTAF...
3VZP_2_k12
0
-2.9
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753
Q9JXK7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdAaEvEpReLaKeMeSeTeTaTpSqTvQvDlSlGvLlLcKvVvLlLcPpPvFvEcKvKvNvNvVyKyVyDhVyIhAhVhGdTpGvQvArLlKvLcGlEvAvGlDvVgDfVkVyFkVaHfAqRvKvLvEvDvKvFcVvAvDvGpFfGwVpNdRkKaDwVqMwYfNfDdFkVfIkVwGfPdKpNvDpPpAlGqIcAlKpApKpTdAvAlErAsLvKvLsLcAqTvKvGvAfTaFeIeSaRcGqDeKrShGnTqHnTvKvEvLvDvLsWcKvSvAnGvVhDdPdKdGdNpWsYyVhEyAdGvQdGdMpGlPvVrIqTqMvAc...
NAEERLKMSTTTSTQDSGLLKVLLPPFEKKNNVKVDVIAVGTGQALKLGEAGDVDVVFVHARKLEDKFVADGFGVNRKDVMYNDFVIVGPKNDPAGIAKAKTAAEALKLLATKGATFISRGDKSGTHTKELDLWKSAGVDPKGNWYVEAGQGMGPVITMATERRAYTLTDRGTYNAFKGAKTDLVILFQGLFNPYGIMAVNPKKFPHVKYDLAMKLIDYVTGPEGLKIISDY
3LR1_1_k12
0
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s840
P43912
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C1=CC(C2=CNCN2)=CCN1
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263
Q00668
[CH2][Branch1][Ring1][CH2][CH3][CH2][OH0][H]
CCCCO
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7O1Z_2_k12
0
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s1031
Q0S7P9
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6CO9_1_k12
1
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9547924
Q14397
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4BB9_1_k12
1
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679
Q6P988
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7BMD_4_k12
0
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Q60675
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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679
O52793
[OH0][=S@][Branch1][C][CH3][CH3]
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5AKI_4_k12
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5326965
O66496
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2NXG_3_k12
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Q13231
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[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8UKY_3_k12
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123542574
P07256
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174
Q0P891
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5PPV_1_k12
0
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174
Q8DIF8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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72836897
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82313
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6T0Q_2_k12
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s147
P04746
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1Z37_1_k12
2
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174
O14230
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4HBV_1_k12
0
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s410
Q6EN42
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O=S(=O)(NCC1C=CC=CN1)c1ccc(Br)c2ccccc12
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5ZCU_1_k12
1
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753
P29473
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
8PBO_2_k12
0
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3086686
Q8BHN3
[CH3][CH0][=CH0][Branch2][Ring1][=Branch1][CH1][=CH0][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH0][Ring1][#Branch1][NH0][Branch1][C][H][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0][Ring2][Ring1][Ring2][CH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][...
CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
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PDIFNRDPRDHYDLLQRLGGGEVFKARDKVSGDLVALKMVKMEPDDDVSTLQKEILILKTCRHANIVAYHGSYLWLQKLWICMEFCGAGSLQDIYQVTGSLSELQISYVCREVLQGLAYLHSQKKIHRDIKGANILINDAGEVRLADFGISALARRLEFIGTPYWMAPEVAAVALKGGYNELCDIWSLGITAIELAELQPPLFDVHPLRVLFLMTKSGYQPPRLKEKGKWSAAFHNFIKVTLTKSPKKRPSATKMLSHQLVSQPGLNRGLILDLLDKLKNPGKGPSIGD
6NG0_1_k12
1
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53590
Q6P9V9
[CH0][Branch1][=Branch2][P@@][Branch1][C][OH1][Branch1][C][OH1][=OH0][=CH1][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=N]
Nc1ccc(P(=O)(O)O)cc1
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NPFQFYLTRVSGVKPKYNSGALHIKDILSPLFGTLVSSAQFNYCFDVDWLVKQYPPEFRKKPILLVHGDKREAKAHLHAQAKPYENISLCQAKLDIAFGTHHTKMMLLLYEEGLRVVIHTSNLIHADWHQKTQGIWLSPLYPRIADGTHKSGESPTHFKADLISYLMAYNAPSLKEWIDVIHKHDLSETNVYLIGSTPGRFQGSQKDNWGHFRLKKLLKDHASSMPNAESWPVVGQFSSVGSLGADESKWLCSEFKESMLTLGKESSSVPLYLIYPSVENVRTSLEGYPAGGSLPYSIQTAEKQNWLHSYFHKWSAETSG...
7UFZ_2_k12
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P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5UC3_1_k12
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s190
Q4J894
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2UV7_1_k12
1
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176
O60885
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4MCB_2_k12
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s622
Q5YXD6
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7RGO_1_k12
1
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s581
P56817
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Cc1cccc(-c2ccc([C@@H]3C[C@H]3C3=CC(=O)N(C)C(N)N3)cc2)c1
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3VV8_2_k12
1
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