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
3776
P9WPP7
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
EdLdDdRpAvSlVvQvQvLlMvEvHlFvLqAcAcYqNqEvGlDpPlRvHsLqDvHvCaLeHdPqEqYaRdHePpNdPpApVfEdRgGgIsEvGsMvRnAvAvIsRnRvWcAvSvTfVfEaDnLwSgLkTdLfDpDdLwVdVdEdGdDqKkAiVkAtRkMiTkFiSkGtRfQgVqGqPaIdLpGnIdPgArSqGrRfRiFdSiVwGiLkIiDwIiFfLgIdEdDpGsLhFgArQyHiWdDmEdMiDpLvLvGrLvHcRvQrLsGpAnLd
ELDRASVQQLMEHFLAAYNEGDPRHLDHCLHPEYRHPNPAVERGIEGMRAAIRRWASTVEDLSLTLDDLVVEGDKAVARMTFSGRQVGPILGIPASGRRFSVGLIDIFLIEDGLFAQHWDEMDLLGLHRQLGAL
5X7L_1_k12
0
-2.2
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445184
Q05031
[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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SDGDTAMKAFNDTFWDPNAKMFWKDSKREKHQDFWVEAELWELVMDAYQHTSDPALKAELKTQIDDVYDGTVAKYGQDWTNNPFNDNIMWWAMGSARAYQITGNPRYLEAARDHFDFVYDTQWDEEFANGGIWWLNSDHNTKNACINFPAAQAALYLYDITKDEHYLNAATKIFRWGKTMLTDGNGKVFDRIEIEHGAVPDATHYNQGTYIGSAVGLYKATGNAVYLDDAVKAAKFTKNHLVDSNGVLNYEGPNGDLKGGKTILMRNLAHLQKTLDETGQYPEFSAEFDEWLAFNIEMAWSHQNSDHIVDGNWATYESWS...
6ZBM_1_k12
0
-4.2
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s813
Q86WV6
[P@@][=Branch1][C][=OH0][Branch1][Ring1][SH0][H][OH0][C@H1][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][OH0][C@@H1][Branch1][#Branch1][C@H1][Ring2][Ring1][Ring2][OH0][H][CH2][OH0][P@@]...
NC1=C2NCN([C@@H]3O[C@@H]4CO[P@@](=O)(S)O[C@H]5[C@@H](O)[C@H](N6CNC7=C(N)NCN[C@@H]76)O[C@@H]5CO[P@@](=O)(S)O[C@@H]3[C@@H]4O)C2NCN1
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8B2J_1_k12
1
-13.7
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s642
A0A096P8D3
[C@H1][Branch1][N][OH0][CH0][=Branch1][C][=CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@H1][Ring1][P][OH0][H]
C=C(O[C@H]1C[C@H](C(=O)O)CC[C@H]1O)C(=O)O
NdEvTvFlEvKvQvLvKcDcLqTqSaNcVqKpSvIlQlDlNvLlLqEqEvIqIvTvPlNlTlKpTaElYqLnQvRvFqLvIpDnRdFdDdKvEvLsFqKvKvNgVpPdIqVdSaYlEvDvIcKvPvYvLvDvRcVvVlNqGaEpSfSlDsVnIfSaApRqTgIfTqGaFwLeLfSfSlGdTdSdGqGqAgQtKdMtMhPtWdNdNcKlYqLvDvNqLvTvFvIqYlDvLnRvMvQvVlIcTcKvHpVfKpGdVqEwEqGfKaGeMlMeFlLaFaTfKaQdEwSdMaTtPnSsGrLhPtAyRgVhAvTvSnSvYcFlKpSd...
NETFEKQLKDLTSNVKSIQDNLLEEIITPNTKTEYLQRFLIDRFDKELFKKNVPIVSYEDIKPYLDRVVNGESSDVISARTITGFLLSSGTSGGAQKMMPWNNKYLDNLTFIYDLRMQVITKHVKGVEEGKGMMFLFTKQESMTPSGLPARVATSSYFKSDYFKNRPSNWYYSYTSPDEVILCPNNTESLYCHLLCGLVQRDEVVRTGSIFASVMVRAIEVLKNSWEELCSNIRSGHLSNWVTDLGCQNSVSLVLGGPRPELADTIEEICNQNSWKGIVKRLWPNTKYIETVVTGSMGQYVPMLNYYCNDLPLVSTTYGS...
6OMS_2_k12
1
-7.1
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54294271
P18031
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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NIPNQITVFRVVLIPVFILFALVDFGFGNVSFLGGYEIRIELLISGFIFILASLSDFVDGYLARKWNLVTNMGKFLDPLADKLLVASALIVLVQLGLTNSVVAIIIIAREFAVTGLRLLQIEQGFVSAAGQLGKIKTAVTMVAITWLLLGDPLATLIGLSLGQILLYIGVIFTILSGIEYFYKG
7DRK_4_k12
0
-3.3
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s646
P56463
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=C][=CH0][Ring1][Branch2][SH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Ring1][#C][H]
c1ccc(CSC2=C3NCNC3NCN2)cc1
MdTdPqHaIwNdAaKdIaGvDqFaYdPlQaCeLeLeCeGqDdPqLvRlVqSvYvIcAqKvKpFfLfQpDpAkKdEwIgTtNqVgRvNhMfLtGkFiSwGgKdYgKvGrRhGiIhSiLyMtGhHqGhMaGaIlAvSrCnTlIvYvVlTlEcLcIcKpTpYrQvVhKfEeLyLeRyIeGyTaCwGaAfIlSaPpKvVdGdLaKqDaIkIeMwAaTqGwAeSaTeDpSdKcTvNvRcVvRvFpLvNnHdDdLdStAqTgPfDdFvEvLlSvLvRlAlYvQvTlAcKvRvLvGvIgDdLyKhVyGfNhVaFySaSyDrFdFpYp...
MTPHINAKIGDFYPQCLLCGDPLRVSYIAKKFLQDAKEITNVRNMLGFSGKYKGRGISLMGHGMGIASCTIYVTELIKTYQVKELLRIGTCGAISPKVGLKDIIMATGASTDSKTNRVRFLNHDLSATPDFELSLRAYQTAKRLGIDLKVGNVFSSDFFYSFETHAFDLMAKYNHLAIEMEAAGLYATAMELNAKALCLCSVSDHLITKEALSPKERVESFDNMIILALEMMS
7OPA_3_k12
1
-7.9
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s310
P29317
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OCCN1CCN(CCS(O)(O)O)CC1
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6MN5_3_k12
0
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176
A0A0S2GKZ1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7NIN_1_k12
0
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8117
Q5R5H1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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311
P22188
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7B61_5_k12
2
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176
O82413
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3P8I_2_k12
0
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s626
P00396
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4B1F_1_k12
1
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8117
Q31QJ2
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
SdGaFdRdKqMdAaFaPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTqTiLaNiGwLgWaLaDfDqVkViYkCfPfRqHcVnIlCpTdSvEvDcMqLqNpPhNdYrEvDvLsLvIvRpKdSdNqHvNrFiLwViQdAdGdNpVdQtLwRrVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFeVdRaIdQdPaGlQdTkFwSkVwLqAfCdYaNnGrShPtSdGdViYgQmCwAgMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIaDdYaDgCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTTQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
9AVQ_2_k12
0
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s724
P0A017
[CH1][=Branch2][Ring1][#C][=CH1][CH2][C@H1][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@][Ring1][#Branch1][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH2][C@H1][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@]...
CC(C=CC[C@H](C)C=CC1=C(C)CCCC1(C)C)=CC=CC[C@H](C)C=CC=C(C)CCC1=C(C)CCCC1(C)C
RdVfVdVwDdNfDfPpVdPdTdSdFcEpKcWvAvKqPqGpHpFqDaRpTvLpAnRvGdPfQqTaTpTvWsIvWvNvLsHvAvLcAvHlDvFnDvTrHsTdSvDdLdEwDlInSvRlKvIvFvSlAvHvFlGqHvLlAlVvVvFlIlWvLvSlGvMvYlFvHqGqAqKpFqSwNpYlEqAlWcLvAvDpPvTqGqIaKaPtSfAgQaVqVdWdPcIdVpGnQlGnIqLlNfGdDcVsGpGsGnFgHtGhIhQgIdTlSqGcLcFsQlLvWcRlAqSqGqIpTnNhErFcQvLsYvCvTsAsIvGvGsLnVvMsAsGvLvMs...
RVVVDNDPVPTSFEKWAKPGHFDRTLARGPQTTTWIWNLHALAHDFDTHTSDLEDISRKIFSAHFGHLAVVFIWLSGMYFHGAKFSNYEAWLADPTGIKPSAQVVWPIVGQGILNGDVGGGFHGIQITSGLFQLWRASGITNEFQLYCTAIGGLVMAGLMLFAGWFHYHKRAPKLEWFQNVESMLNHHLAGLLGLGSLAWAGHQIHVSLPINKLLDAGVAAKDIPLPHEFILNPSLMAELYPKVDWGFFSPFFTFNWAAYSDFLTFNGGLNPVTGGLWLSDTAHHHLAIAVLFIIAGHMYRTNWGIGHSLKEILEAHKGP...
7M76_2_k12
2
-6.4
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444205
P13995
[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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KQEVTQIPAALSVPEGENLVLNCSFTDSAIYNLQWFRQDPGKGLTSLLLIQSSQREQTSGRLNASLDKSSGRSTLYIAASQPGDSATYLCAVSNFNKFYFGSGTKLNVKPNIQNPDPAVYQLRDSKSSDKSVCLFTDFDSQTNVSQSKDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTFFPSP
7N2Q_1_k12
0
-4.4
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753
P05164
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3E18_2_k12
0
-3.2
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8117
A0L576
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4Z7E_2_k12
0
-3
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444205
P05121
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3R4L_1_k12
0
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6503
P42212
[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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5G5S_1_k12
0
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92209926
C3LPN0
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CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](O)CC(=O)O
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1PE6_2_k12
2
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P22756
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5ESO_1_k12
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311
P00782
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1Y3B_1_k12
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s17
P00760
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OCCN1CCN(CCS(O)(O)O)CC1
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5I2N_2_k12
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s98
Q56232
[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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MRGLSRRVQAMKPLVALTAGEPDFDTPEHVKEAARRALAQGKTKYAPPAGIPELREALAEKFRRENGLSVTPEETIVTVGGSQALFNLFQAILDPGDEVIVLSPYWVSYPEMVRFAGGVVVEVETLPEEGFVPDPERVRRAITPRTKALVVNSPNNPTGAVYPKEVLEALARLAVEHDFYLVSDEIYEHLLYEGEHFSPGRVAPEHTLTVNGAAKAFAMTGWRIGYACGPKEVIKAMASVSRQSTTSPDTIAQWATLEALTNQEASRAFVEMAREAYRRRRDLLLEGLTALGLKAVRPSGAFYVLMDTSPIAPDEVRAAE...
5BJ3_1_k12
2
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s590
P58154
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CN1CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C4NC(N)NC5=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)N2
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5YNQ_1_k12
1
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867
Q14451
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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RTQLWFHGRISREESQRLIGQQGLVDGLFLVRESQRNPQGFVLSLCHLQKVKHYLILPSEEEGRLYFSMDDGQTRFTDLLQLVEFHQLNRGILPCLLRHCCTRVALSFEGYDN
5EEL_1_k12
2
-5
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s692
Q54XS1
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1XEL_3_k12
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176
P0DTC1
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6ZJP_1_k12
0
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P15090
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7BVI_1_k12
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5232593
P0DTC1
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s5
P06276
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6B7R_2_k12
2
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A0A4P8GEA3
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
O=C(O)c1ccccc1
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ATGSVPLPERLLHHWPNGTWVENIAVRPNGNLLLTTSTPNGTVWHVKKPWTDTPEVELAYNFDEWVDRLIGIGETTPDKYIVVGSRFYSPDAYSSHVDRTFAAMELDFTKEPPSTRMVAWMPEAELLQGVAALPWDRSIVLISDQYVLRPRYKQVDWTPSPGQIWRLDTKTGDYELVMTDYAEMNTTYAHGPDVGINGIRILGNELYWVNQDNGGVYRVEIQKNGHPVPPAVPEVVSVVESQLWDDFAFGPGDEDLLWVTGLNAVYAVSKKNGTAVVVDGVGTSNNMSFPGPTSCQFGRTKHDSNVLYVTGNLYSVPDSL...
7X36_4_k12
2
-6
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s627
P17174
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CC(=CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CCc1c(C)c(O)c2ccccc2c1O
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3PCQ_1_k12
1
-8
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174
P22441
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5FV3_1_k12
0
-2.5
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753
Q6ZJ05
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4IJA_1_k12
0
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s274
P37552
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CCC(C)=CCC=C(C)C=CC1=C(C)CCCC1(C)C
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7XJD_2_k12
1
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s190
Q27793
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CN(C)C1NCNC2=C1NCN2
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7ULJ_1_k12
2
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s698
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4REQ_3_k12
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s628
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1XH2_2_k12
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s134
P58154
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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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MRVALLGGTGNLGKGLALRLATLGHEIVVGSRREEKAEAKAAEYRRIAGDASITGMKNEDAAEACDIAVLTIPWEHAIDTARDLKNILREKIVVSPLVPVSRGAKGFTYSSERSAAEIVAEVLESEKVVSALHTIPAARFANLDEKFDWDVPVCGDDDESKKVVMSLISEIDGLRPLDAGPLSNSRLVESLTPLILNIMRFNGMGELGIKFL
1JAY_2_k12
1
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753
P36837
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EPFLIGVSGGTASGKSSVCAKIVQLLGQNEVDYRQKQVVILSQDSFYRVLTSEQKAKALKGQFNFDHPDAFDNELILKTLKEITEGKTVQIPVYDFVSHSRKEETVTVYPADVVLFEGILAFYSQEVRDLFQMKLFVDTDADTRLSRRVLRDISERGRDLEQILSQYITFVKPAFEEFCLPTKKYADVIIPRGADNLVAINLIVQHIQDILN
7SQL_5_k12
0
-3.8
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s171
Q8CM25
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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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FYLRNFNNWMKSVLIGEFLEKVRQKKDITVLDLGCGKGGDLLKWKKGRINKLVCTDIADVSVKQCQQRYEDMKNRIFSAEFITADSSKELLIDKFRDPQMCFDICSCQFVCHYSFESYEQADMMLRNACERLSPGGYFIGTTPNSFELIRRLEASETESFGNEIYTVKFQKKGDYPLFGCKYDFNLEGVVDVPEFLVYFPLLNEMAKKYNMKLVYKKTFLEFYEEKIKNNENKMLLKRMGLGCLSKSEWEATSIYLVFAFEKQQ
8Q69_2_k12
1
-7.5
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8141
P33981
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
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2BOZ_1_k12
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444205
D0VWQ1
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1HGF_1_k12
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s59
Q96CA5
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s674
P00327
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NC(=O)C1=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)CCC1
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STAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFG...
7RM6_1_k12
1
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8117
Q64610
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6CZX_1_k12
0
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s764
P29016
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CC1=C(N)NC(=O)N([C@H]2C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)C1
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PFRFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKSDTEPGPQAWPPKERAALQEELSDVLIYLVALAARCHVDLPQAVISKMDTNRPFRFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKSDTEPGPQAWPPKERAALQEELSDVLIYLVALAARCHVDLPQAVISKMRPFRFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKSDTEPGPQAWPPKERAALQEELSDVLIYLVALAARCHVDLPQAVISKMDT
2OIG_1_k12
2
-6.7
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445184
P18031
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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8B48_1_k12
0
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s516
P29474
[OH0][=CH0][NH0][Branch1][C][H][C@@][Branch1][=N][CH2][CH2][CH0][=CH0][Ring1][Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Ring1][#C][CH0][=CH1][NH0][Branch1][C][H][CH1][=CH0][CH0][Ring1][#Branch1][=CH1][CH1][=CH1][CH2][Ring1][=Branch1]
O=C1N[C@@]2(CCc3ccccc32)C(=O)N1C1=CNC=C2CC=CC=C21
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
8DIH_1_k12
1
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s1114
P9WNX1
[CH0][Branch2][Ring1][#Branch1][OH0][CH2][CH2][CH2][OH0][CH0][=CH0][Branch1][Branch2][CH2][CH2][CH0][Branch1][C][OH1][=OH0][CH1][=CH1][CH1][=CH1][Ring1][O][=CH0][Branch1][=Branch2][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1]...
NC1NC(C2CCCCC2)=C(OCCCOc2ccccc2CCC(=O)O)C(N)N1
SdVeGeLeIeWaAeQaSeTpSvGfVfIqGdRdDpGlGeIgPpWdRdLfPvEvDvLvAvHvFvKcRvLvTaMaGqHeTeVeVeMeGeRpRsTvWlDvSsLdPdApAvHvRqPpLhPpGrRyRaNyVeVyVeTdRcQpTpGpLdVdArHpGrAhQhVyVdGdSdLvEvQvAsLcSvPdApEdPdDtApAyTyWyVyIyGdGdAlQvIvYvAvLvAcLvPvLvAdNfRkCyEkVyTkEyVwDhVdDdLdPdPdEdDpEpDtAtLgAhPdVdLdDdQpTqWkAdGkTdSkGdEdWwLdVaSgRpSvGgLiRtYmRiMmHmSmYi...
SVGLIWAQSTSGVIGRDGGIPWRLPEDLAHFKRLTMGHTVVMGRRTWDSLPAAHRPLPGRRNVVVTRQTGLVAHGAQVVGSLEQALSPAEPDAATWVIGGAQIYALALPLANRCEVTEVDVDLPPEDEDALAPVLDQTWAGTSGEWLVSRSGLRYRMHSYRRL
8TA1_2_k12
1
-8.8
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679
P08120
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
GdAdMpAaPaSaYeRaVeKdRaMdDqIlAlKpNdDpEfEqCeVeVeNaAlAaNaPqRqGlLdPcGdDdGdVnCsKvAsVcYcKvKnWqPvEvSqFsKpNpSqAhThPdVqGlTaAwKdTwVrMqCrGpTnYhPiVyIiHyAfVhGqPaNqFcSlNvYdTpEpSvEvGsDlRvEsLlAlAsAsYlRlEnVvAlKvEvVcTvRvLsGvVtNqSaVyAeIyPeLqLhScTqGpVnYsSvGsGpKdDhRcLlTpQsSsLvNvHsLnFcTvArMcDvSpTpDnAhDhVyVyIyYyChRnDdKpEvWsEnKvKvIsSrEvAvIrQv...
GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT
7H7L_1_k12
0
-1.9
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s81
Q0IQK9
[CH2][Branch1][=N][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCCNC1CCCCC1
IdTaClGvQlVlNcSvAlVqGvPqCcLlTvYqAqRlGpGhAdGdPdSdApAsCnClSvGsVvRvSvLlKvAvAvAqSpTdTlAvDsRlRlTnAsCqNvCsLlKlNvAvAlRvGvIrKdGnLgNdAvGvNrAfAvScIpPcSvKvCsGpVhSdVaPpYhTtInShAnSpIdDdCsSvRvVhSd
ITCGQVNSAVGPCLTYARGGAGPSAACCSGVRSLKAAASTTADRRTACNCLKNAARGIKGLNAGNAASIPSKCGVSVPYTISASIDCSRVS
1RZL_1_k12
0
-4.3
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0]
284
P14639
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
DdTlHlKdSqEvIlAlHvRlFcNvDqLpGpElElNlFqQlGlLlVqLlIlAlFvScQlYlLpQvQpCdPdFlDvEvHsVnKvLvVsKvEvLvTsEvFvAnKvTvCcVnAvDpEvSvHpApGpCsDsKdSdLpHvTvLvFsGlDvEvLqClKvVdApTcLcRcEvTpYqGnDcMlAnDvClCvEvKdQdEpPpEsRsNlEvCsFsLlNvHsKgDdDqSaPpDvLdPdKdLdKdPdEdPqDvTvLlClAvEvFcKvAvDdEvKsKsFsWlGsKvYqLsYnEvVlAsRsRnHqPsYlFqYqArPlEvLsLnYvYlAsNvKvYv...
DTHKSEIAHRFNDLGEENFQGLVLIAFSQYLQQCPFDEHVKLVKELTEFAKTCVADESHAGCDKSLHTLFGDELCKVATLRETYGDMADCCEKQEPERNECFLNHKDDSPDLPKLKPEPDTLCAEFKADEKKFWGKYLYEVARRHPYFYAPELLYYANKYNGVFQECCQAEDKGACLLPKIDAMREKVLASSARQRLRCASIQKFGERALKAWSVARLSQKFPKADFTDVTKIVTDLTKVHKECCHGDLLECADDRADLAKYICDHQDALSSKLKECCDKPVLEKSHCIAEVDKDAVPENLPPLTADFAEDKEVCKNYQE...
6HN0_4_k12
0
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P41182
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3CQB_2_k12
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284
A7LXS9
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6B6L_1_k12
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P11838
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5DR1_3_k12
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s530
P0A988
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C1=Cc2c3c(n(C4CCCC4)c2CN1)NC(NC1C=CC(N2CCNCC2)=CN1)NC3
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CVAEIGEKVFKARDLKNGRFVALKRVRVEGMPLSTIREVAVLRHLETFEHPNVVRLFDVCTTKLTLVFEHVDQDLTTYLDKVPEPGVPTETIKDMMFQLLRGLDFLHSHRVVHRDLKPQNILVTSSGQIKLADFGLARIYSFQMALTSVVVTLWYRAPEVLLQSSYATPVDLWSVGCIFAEMFRRKPLFRGSSDVDQLGKILDVIGLPGEEDWPPIEKFDIDELGKDLLLKCLTFNPAKRISAYSALSHPYFQDLE
4TTH_1_k12
1
-10.6
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129865593
P42588
[CH0][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@@H1][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][=OH0][=CH1][CH1][=CH0][Branch2][Ring1][S][NH0][Branch1][C][CH3][CH2][CH0][=CH1][CH0][=CH0][Branch1][P][NH0][Branch1][C][H][CH1][Branch1][C][CH3]...
CC1NC(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2N1
AdMcEaGaEcHvQlYlLlNvLvVlRvEcIqLvEvRdGfVdKwKdDcDdRpTlGrTqGiTwLgSwIdFfGkPrQkMhRkFhSwLcRpDpDqTfIaPrVqLfTqTlKaKhIdFpWvRvGlVlVvEvEvLlLlWcFlIqRvGqNaTqDfAqKvEvLvAvKvKvKvInHnIvWcNqAvNlGqSaRcEvFlLcDvSvRlGvLnYnDvRaAdErGrDfLqGfPcVaYrGsFnQqWqRqHaFnGpAfEdYdDdTtCrSpSdDdYqTvGpKhGhIhDnQlLvAvNvIlLlKvTcLcRqEpNpPqDqDdRfRpMsIkMgTfArWpNdPv...
AMEGEHQYLNLVREILERGVKKDDRTGTGTLSIFGPQMRFSLRDDTIPVLTTKKIFWRGVVEELLWFIRGNTDAKELAKKKIHIWNANGSREFLDSRGLYDRAEGDLGPVYGFQWRHFGAEYDTCSSDYTGKGIDQLANILKTLRENPDDRRMIMTAWNPMDLHLMALPPCHMTAQFYVANGELSCQLYQRSGDVGLGVPFNIASYSLLTHLMASMVGLKPGEFILTLGDAHIYNTHIEVLKKQLCRVPRPFPKLRILMAPEKIEDFTIDMFYLEGYQPHSGNLQMKMAV
7XYK_1_k12
1
-9.6
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159055
P00183
[OH0][=CH0][C@][Branch1][C][CH3][CH2][CH2][C@H1][Branch1][Ring2][CH2][Ring1][#Branch1][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2
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2A1M_2_k12
2
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s522
G0S8G9
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CC1=CC(N(C)Cc2ccc(C)cc2)N2NCN[C@H]2N1
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4MEN_2_k12
1
-7.6
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174
P55245
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5GTY_2_k12
0
-2.3
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753
P15121
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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s573
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5ENV_1_k12
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4ZN5_2_k12
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s334
Q921E6
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CS(=O)(=O)c1ccc(C2=C3NNCN3C(NCc3cccc4occc34)NC2)cc1
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6YVJ_3_k12
1
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445184
Q9BWP8
[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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SQLRKAIGEMDNQVSQLTSELKFIKNAVAGVRETESKIYLLVKEEKRYADAQLSCQGRGGTLSMPKDEAANGLMAAYLAQAGLARVFIGINDLEKEGAFVYSDHSPMRTFNKWRSGEPNNAYDEEDCVEMVASGGWNDVACHTTMYFMCEFDKE
4YMD_2_k12
0
-4.2
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447053
Q8T6T2
[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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DISVAPGETARISCGEKSLGSRAVQWYQHRAGQAPSLIIYNNQDRPSGIPERFSGSPDSPFGTTATLTITSVEAGDEADYYCHIWDSRVPTKWVFGGGTTLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAP
4FQC_4_k12
0
-3
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s414
P04010
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CNC(=O)Cc1ccccc1NC(=O)[C@H]1NC(C2CC2)=CC=C1NC1=CNCNC1
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GLMQFTLPVRLCKEIELFHFDIGPFENMWPGIFVYMVHRSCGTSCFELEKLCRFIMSVKKNYRRVPYHNWKHAVTVAHCMYAILQNNHTLFTDLERKGLLIACLCHDLDHRGFSNSYLQKFDHPLAALYSTSTMEQHHFSQTVSILQLEGHNIFSTLSSSEYEQVLEIIRKAIIATDLALYFGNRKQLEEMYQTGSLNLNNQSHRDRVIGLMMTACDLCSVTKLWPVTKLTANDIYAEFWAEGDEMKKLGIQPIPMMDRDKKDEVPQGQLGFYNAVAIPCYTTLTQILPPTEPLLKACRDNLSQWEKVIRGEE
5SKJ_1_k12
1
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5288845
P06971
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)CC(C)(C)O
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GSHMSKAFDLVVIGAGSGGLEAGWNAATLYGKRVAVVDVQTSHGPPFYAALGGTCVNVGCVPKKLMVTGAQYMDHLRESAGFGWEFDGSSVKANWKKLIAAKNEAVLDINKSYEGMFNDTEGLDFFLGWGSLESKNVVVVRETADPKSAVKERLQADHILLATGSWPQMPAIPGIEHCISSNEAFYLPEPPRRVLTVGGGFISVEFAGIFNAYKPPGGKVTLCYRNNLILRGFDETIREEVTKQLTANGIEIMTNENPAKVSLNTDGSKHVTFESGKTLDVDVVMMAIGRIPRTNDLQLGNVGVKLTPKGGVQVDEFSRT...
2WPE_4_k12
0
-3.7
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4018512
P29274
[NH0][Branch1][C][H][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH0][Branch1][N][CH2][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][CH0][=CH0][Ring2][Ring1][Ring1][CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][Branch2]
COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2c1
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GDGARPSWVAPALSAVLIVTTAVDVVGNLLVILSVLRNRKLRNAGNLFLVSLALANLVVAFYPYPLILVAIFYDGWAFGEEHCKASAFVMGLSVIGSVWNITAIAIDRYLYICHSMAYHRIYRRWHTPLHICLIWLLTVVALLPNFFVGSLEYDPRIYSCTFIQTASTQYTAAVVVIHFLLPIAVVSFCYLRIWVLVLQARLKPSDLRSFLTMFVVFVIFAICFAPLNCIGLAVAINPQEMAPQIPEGLFVTSYLLAYFNSCLNPIVYGLLDQNFRREYKRILLALWNADLEDNWETLNDNLKVIEKADNAAQVKDALTK...
6ME6_1_k12
1
-10.2
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8200
P15121
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5XLV_3_k12
0
-3.5
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s674
A0A172J1V3
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NC[C@H](COCc1cccc(NC(=[NH2+])c2cccs2)c1)OCc1cccc(NC(=[NH2+])c2cccs2)c1
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWK...
4UPR_1_k12
1
-8.2
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s690
Q16875
[CH0][Branch2][Ring2][Branch1][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][CH3][NH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH0][Ring1][=C][=OH0][H][=CH1][CH1][=CH0][Branch2][Ring1][=N][OH0][CH0][=CH1][CH2][NH0][Branch1][C][H][CH0]...
Cc1c(C(=O)Nc2ccc(OC3=CCNc4[nH]cc(-c5ccccc5)c43)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C
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LEDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTMKLSQREIEEFLSEAACMKDFSHPNVIRLLGVCIEMSSQGIPKPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESLP
7AVX_1_k12
1
-11.4
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2797
O07608
[OH0][Branch1][=C][C@][Branch1][C][CH3][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1]
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6KYP_2_k12
2
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1031
O34453
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
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4D7H_2_k12
0
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5288834
K9N5Q8
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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5VYH_3_k12
2
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444205
P01008
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3KCG_1_k12
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753
P27809
[CH2][Branch1][=Branch2][CH1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OCC(O)CO
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1Z5P_3_k12
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s394
Q8IXJ6
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ERLLDELTLEGVARYMQSERCRRVICLVGAGISTSAGIPDFRSPSTGLYDNLEKYHLPYPEAIFEISYFKKHPEPFFALAKELYPGQFKPTICHYFMRLLKDKGLLLRCYTQNIDTLERIAGLEQEDLVEAHGTFYTSHCVSASCRHEYPLSWMKEKIFSEVTPKCEDCQSLVKPDIVFFGESLPARFFSCMQSDFLKVDLLLVMGTSLQVQPFASLISKAPLSTPRLLINKEKAGQGGGMDFDSKKAYRDVAWLGECDQGCLALAELLGWKKELEDLVRREHASIDAQ
6NR0_3_k12
1
-10.9
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753
Q6RUF5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5L8W_2_k12
0
-3.3
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176
P28037
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SGFRDFLLKPELLRAIVDCGFEHPSEVQHECIPQAILGMDVLCQAKSGMGKTAVFVLATLQQLEPVTGQVSVLVMCHTRELAFQISKEYERFSKYMPNVKVAVFFGGLSIKKDEEVLKKNCPHIVVGTPGRILALARNKSLNLKHIKHFILDECDKMLEQLDMRRDVQEIFRMTPHEKQVMMFSATLSKEIRPVCRKFMQDPMEIFVDDETKLTLHGLQQYYVKLKDNEKNRKLFDLLDVLEFNQVVIFVKSVQRCIALAQLLVEQNFPAIAIHRGMPQEERLSRYQQFKDFQRRILVATNLDIERVNIAFNYDMPEDSD...
1XTJ_1_k12
0
-2.7
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s377
Q16539
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3MW1_1_k12
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31291
P01920
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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4D65_3_k12
2
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146019251
P00918
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6SD7_1_k12
1
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Q9I685
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44216754
P07900
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3JUQ_1_k12
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s562
Q634H0
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CN1NC=CC1C(=O)NC1=CNCC=C1
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4N9B_1_k12
1
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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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GETLGEKWKSRLNALGKSEFQIYKKSGIQEVDRTLAKEGIKRGETDHHAVSRGSAKLRWFVERNLVTPEGKVVDLGCGRGGWSYYCGGLKNVREVKGLTKGGPGHEEPIPMSTYGWNLVRLQSGVDVFFIPPERCDTLLCDIGESSPNPTVEAGRTLRVLNLVENWLSNNTQFCVKVLNPYMSSVIEKMEALQRKHGGALVRNPLSRNSTHEMYWVSNASGNIVSSVNMISRMLINRFTMRHKKATYEPDVDLGSGTRN
2P41_2_k12
0
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8117
P18031
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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TFVALYDYESRTETDLSFKKGERLQILNSSEGDWWLAHSLTTGQTGYIPSNYVAP
7A34_1_k12
0
-1.9
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77775
A6VKV4
[CH2][Branch1][Ring1][CH1][=OH0][SH0][H]
O=CCS
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DLNKLVKELNDLGLTDVKEIVYNPSYEQLFEEETKPGLEGFDKGTLTTLGAVAVDTGIFTGRSPKDKYIVCDETTKDTVWWNSEAAKNDNKPMTQETWKSLRELVAKQLSGKRLFVVEGYCGASEKHRIGVRMVTEVAWQAHFVKNMFIRPTDEELKNFKADFTVLNGAKCTNPNWKEQGLNSENFVAFNITEGIQLIGGTWYGGEMKKGMFSMMNYFLPLKGVASMHCSANVGKDGDVAIFFGLSGTGKTTLSTDPKRQLIGDDEHGWDESGVFNFEGGCYAKTINLSQENEPDIYGAIRRDALLENVVVRADGSVDFD...
1YLH_4_k12
0
-1.8
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78225628
Q07422
[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
LdQaSeLeAeIeLeGqAlTqGfSdIvGnDvSlTlLvAlIqIcRvQvHpPpNvRpYyRqIyHaAeLyTeGdFeSpRcVlDvKsLvLlAvLvAcMvEvFrHlPhVqKeIyCeTySaPpDvNcYqAvQvLsSvQvKvVcTvDvAvGvLgDnThIhIyLhSyGdDpEvGvLlIlEcIrAlSlDpEpApVhDaTeVyVeAqApIdVeGaAcAsGsLqSpSnTlLqAsAvAlGqAnGqKhRaIyLeLdApNhKlEnSnLcVlMqAqGlDlLqVsIvKvTsAnKvKvHrGnAyTaIyLaPyIlDnSqElHsNlAfIvYlQvCqLaPd...
LQSLAILGATGSIGDSTLAIIRQHPNRYRIHALTGFSRVDKLLALAMEFHPVKICTSPDNYAQLSQKVTDAGLDTIILSGDEGLIEIASDEAVDTVVAAIVGAAGLSSTLAAAGAGKRILLANKESLVMAGDLVIKTAKKHGATILPIDSEHNAIYQCLPAAIQADNTAIHHTSYGIKKLWLTASGGSFLDKSIKQMQNASVKEAVNHPNWSMGQKISIDSATMMNKGLELIEACHLFDLKEHQIQVVIHPNSVVHSLVEYVDGSFLAQLGTPDMKTPIAHALAYPERIKSGVMPLDLYQLGSLKFLAPDLDKFACLKLA...
4ZQH_2_k12
2
-5.2
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