Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
753
Q3L887
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5YOC_1_k12
0
-3
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65309
P09152
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][#Branch2]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
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6CKL_1_k12
1
-7.2
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64960
Q07889
[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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6JFJ_2_k12
0
-4.8
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s752
Q9RZA4
[CH2][Branch2][Ring2][=N][CH0][=CH0][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch1][C][CH3][=CH0][Branch2][Ring1][Ring2][CH2][CH0][=CH0][Branch1][C][CH3][CH1][Branch1][Ring1][CH2][CH3][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][H][NH0][Ring2][Ring1][#Branch1][H][CH0][=CH0][Branch1][=Branc...
CCC1=C(Cc2[nH]c(Cc3[nH]c(CC4=C(C)C(CC)C(=O)N4)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC(=O)[C@@H]1C
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PFFPPLYLGGPEITTENCEREPIHIPGSIQPHGALLTADGHSGEVLQMSLNAATFLGQEPTVLRGQTLAALLPEQWPALQAALPPGCPDALQYRATLDWPAAGHLSLTVHRVGELLILEFEPTEHALRNAMSALESAPNLRALAEVATQTVRELTGFDRVMLYKFAPDATGEVIAEARREGLHAFLGHRFPASHIPAQARALYTRHLLRLTADTRAAAVPLDPVLNPQTNAPTPLGGAVLRATSPMHMQFLRNMGVGSSLSVSVVVGGQLWGLIACHHQTPYVLPPDLRTTLEYLGRELSEQVQVKEALE
3S7Q_3_k12
1
-12.3
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753
P0AEP7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIEMCLKLNL...
3W85_1_k12
0
-2.9
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5287917
P0AEB2
[C@@][Branch1][P][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][H][Branch1][Ring1][OH0][CH3][Branch2][Ring1][Branch1][C@H1][SH0][CH2][CH0][Branch1][C][CH3][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Ring1][O][H][CH1][=OH0]
CO[C@](C=O)(NC(=O)Cc1cccs1)[C@@H]1NC(C(=O)O)=C(C)CS1
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NIKTMIPGVPQIDAESYILIDYNSGKVLAEQNADVRRDPASLTKMMTSYVIGQAMKAGKFKETDLVTIGNDAWATGNPVFKGSSLMFLKPGMQVPVSQLIRGINLQSGNDACVAMADFAAGSQDAFVGLMNSYVNALGLKNTHFQTVHGLDADGQYSSARDMALIGQALIRDVPNEYSIYKEKEFTFNGIRQLNRNGLLWDNSLNVDGIKTGHTDKAGYNLVASATEGQMRLISAVMGGRTFKGREAESKKLLTWGFRFFETVNPLKVGKEFASEPVWFGDSDRASLGVDKDVYLTIPRGRMKDLKASYVLNSSELHAPL...
3MZE_2_k12
2
-6.8
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P53355
[CH1][=Branch1][C][=OH0][OH0][H]
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4C71_3_k12
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Q14527
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4S0N_2_k12
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s880
P18946
[CH2][Branch1][S][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H][CH2][NH0][Branch1][C][H][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH2][CH1][=CH2]
C=CCC(=[NH2+])NCCC[C@H](N)C(=O)O
RdFwLdKwVwKaNfWvEvTpDrVdViLfTiDfTdLlHcLvKqSfTdLdEdTdGlCaTdEpHpIgCdMpGlSvIpMpLdPsVlRdTfKlDvQvLqFlPvLlAlKlEvFqLlDqQvYvYcSvSvIvKvRqFrGpShKpAvHsMvDvRvLsEvEvVqNnKvEvIcEvSvTqSvTgYdQdLdKdDvTvEsLvIlYvGqAqKlHvAqWlRqNqApSqRlCdVlGqRnIvQcWsSvKfLeQaVeFaDeAaRqDvCdTfTdAqHvGsMvFlNvYvIvClNvHvVlKqYvAqTqNvKqGqNpLgRgSkAyIkTyIfFyPhQwRdThDr...
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLWKD...
1MMW_2_k12
2
-6.1
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s662
Q8TF76
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][C][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][R...
O=C1NC(O)=CCN1[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
TdHdPfDpIaSeVwDaVeLeVeIeGaAqGaPlTqGsLlGlAqAqKlRlLcNvQlIvDvGdPtSgWyMfIyVfDySaNaEpTaPgGhGpLlAqSaTwDdVaTdPpEqGqFfLiYdDhVqGaGaHdVfIdFfSdHlYaKpYaFlDvDqClLlDcEvAlLvPvKdEpDqDqWkYdTkHdQfRaIfSeYfVeRdCaQdGlQwWtVfPaYpPpFnQlNqNgIlSlMgLdPdKpEvElQsVvKlCqIlDvGqMqIvDvAlAvLvEvAlRvVpAdNdTdKdPdKfTfFqDlEsWvIcVsRnMqMgGgTvGsIcAcDvLrFfMvRqPl...
THPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVTPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYPFQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWGPNATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRPERIGDKCWLYFPED...
3UKF_2_k12
1
-10.3
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753
P35992
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdQdIdTdLvWpKdRfPqLwVfTwIkRdIfGpGpQdLiKfEiAeLgLeDdTaGpAdDqDaTwVeLeEeEdMdNdLdPdGdKdWwKdPwKdMwIdGaGdVpGpGgFiIdKiVwRtQkYdDfQqIgPwVmEqItCpGnHdKtVdItGtTiVyLtVyGdPdTdPpVgNgIyIdGyRdNvLvLcTvQvIvGvCdTdLdNdFdPdQdIdTdLvWpKdRfPqLwVfTwIkRdIfGpGrQdLiKfEiAeLgLeDdTaGpAdDaDaTwVeLaEeEdMdNdLdPdGdKdWwKdPwKdMwIdGaGdVpGvGgFiIdKiVwRtQkYdDaQf...
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGVGGFIKVRQYDQIPVEICGHKVIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGVGGFIKVRQYDQIPVEICGHKVIGTVLVGPTPVNIIGRNLLTQIGCTLNF
3OXX_1_k12
0
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O82872
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3OS4_1_k12
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2724967
Q9FD71
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4N5V_1_k12
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5288845
C5D4J5
[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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2BJA_1_k12
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753
Q5W9R9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2PEE_1_k12
0
-3.1
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8180
P97438
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
CCCCCCCCCCC(=O)O
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SDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNVSQTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDIEYLDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANVSDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRT...
6W8C_6_k12
2
-6
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8117
P27338
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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ENNCLNAAKACNLNDTCKKYRSAYISPCTSRVSTAEVCNKRKCHKALRQFFDKVPPKHSYGMLYCSCPLGDQSACSERRRQTIVPACSYEDKERPNCLTLQVSCKTNYICRSRLADFFTNCQPEPLSLSGCLKENYADCLLSYSGLIGTVMTPNYLRSPKISVSPFCDCSSSGNSKEECDRFTEFFTDNACLRNAIQAFGNGTGSEFLE
7AB8_2_k12
0
-3
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4369116
O34453
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5G68_5_k12
2
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439669
P84751
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5B6F_1_k12
1
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2303432
P41182
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3LBZ_2_k12
2
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444205
Q9H930
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3S3W_1_k12
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753
P72525
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GF9_1_k12
0
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6420200
P08191
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5JCR_1_k12
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174
A0A348HAY2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5PIB_1_k12
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6TX4_1_k12
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753
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2VU6_1_k12
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6RBT_1_k12
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8UKR_1_k12
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Q8IU85
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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7BLJ_1_k12
0
-4.2
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8900
P02945
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAE_7_k12
0
-3.2
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996
Q9UKV8
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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4W5O_1_k12
0
-4.8
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753
P0A9E0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HSSPRLFMLSSTSSDALRQTARQLATWVEEHQDCVAASDLAYTLARGRAHRPVRTAVVAANLPELVEGLREVADGDALYDAAVGHGDRGPVWVFSGQGSQWAAMGTQLLASEPVFAATIAKLEPVIAAESGFSVTEAITAQQTVTGIDKVQPAVFAVQVALAATMEQTYGVRPGAVVGHSMGESAAAVVAGALSLEDAARVICRRSKLMTRIAGAGAMGSVELPAKQVNSELMARGIDDVVVSVVASPQSTVIGGTSDTVRDLIARWEQRDVMAREVAVDVAFHSPQVDPILDDLAAALADIAPMTPKVPYYSATLFDPR...
7AGQ_1_k12
0
-3.2
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s625
O14684
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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MRIILLGAPGAGKGTQAQFIMEKYGIPQISTGDMLRAAVKSGSELGKQAKDIMDAGKLVTDELVIALVKERIAQEDCRNGFLLDGFPRTIPQADAMKEAGINVDYVLEFDVPDELIVDRIVGRRVHAPSGRVYHVKFNPPKVEGKDDVTGEELTTRKDDQEETVRKRLVEYHQMTAPLIGYYSKEAEAGNTKYAKVDGTKPVAEVRADLEKILG
2ECK_1_k12
1
-10.6
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s492
P02945
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1XU7_2_k12
1
-11.8
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445184
P96707
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4DKD_1_k12
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8117
A8AWU7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3FYB_1_k12
0
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s1077
Q54XS1
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8T7D_1_k12
1
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753
P58154
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7PAD_2_k12
0
-3.2
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5757
Q9LBG2
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][=CH0][Ring1][Branch2][C@@H1][C@@H1][Branch1][Branch1][CH2][CH2][Ring1][=Branch1][C@H1][C@][Branch1][C][CH3][Branch1][Branch1][CH2][CH2][Ring1][=Branch2][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][Ring1][#Branch2]
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
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ALSPEQLVLTLLEAEPPHVLISRPAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYDSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAHVLR
5TOA_1_k12
1
-11
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5288834
Q04771
[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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1OSF_1_k12
0
-3.1
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11005
P02768
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O
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2BXN_2_k12
1
-7.4
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5232593
P76121
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3HMZ_2_k12
0
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2777223
A0A096P8D3
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][OH0][C@][Branch1][C][FH0][Branch1][C][FH0][FH0]
O=C(O)c1ccccc1OC(F)(F)F
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5QJX_2_k12
2
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174
P02699
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3GZB_2_k12
0
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447053
P03366
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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7FA0_2_k12
0
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s193
P15121
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5YBQ_1_k12
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64960
Q9Y233
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4XP5_2_k12
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25323044
P19549
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3RUD_1_k12
1
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s1069
Q5XCG7
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1NYW_1_k12
1
-9.5
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s741
P39075
[CH2][Branch2][Ring1][=Branch2][C@@H1][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][CH0][=Branch1][C][=OH0][NH0][Ring1][=N][H][CH2][CH2][NH0][CH2][CH2][CH1][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH2][CH2][Ring1][=N]
Cc1cccc2c1N[C@@H](CCCN1CCC(c3ccc(F)cc3)CC1)NC2=O
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1UK0_1_k12
1
-10.5
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753
Q13477
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HBQ_2_k12
0
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s508
P45983
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CCCCN(Cc1ccc(-c2ccccc2C2NN=NN2)cc1)C1NC(C)=CC(C)N1
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3O2M_1_k12
1
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753
P0CI79
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6JGT_3_k12
0
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174
P02883
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4HBY_1_k12
0
-2.8
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177
P0A114
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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GEIAQAIKEIAKAIKEIAWAIKEIAQAIKGGEIAQAIKEIAKAIKEIAWAIKEIAQAIKG
6G67_1_k12
0
-1.7
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s666
P56817
[C@@H1][Branch2][Ring2][C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][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][=Branc...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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MLAILYDRIRPDERMLFERAEALGLPYKKVYVPALPMVLGERPEALEGVTVALERCVSQSRGLAAARYLTALGIPVVNRPEVIEACGDKWATSVALAKAGLPQPKTALATDREEALRLMEAFGYPVVLKPVIGSWGRLLAKVTDRAAAEALLEHKEVLGGFQHQLFYIQEYVEKPGRDIRVFVVGERAIAAIYRQAENCPLTEEIARLSVGAAEAVGGGVVAVDLFESERGLLVNEVNHTMEFKNSVHTTGVDIPGEILRYAWEVARG
3VPD_1_k12
2
-7
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679
P30268
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5RXZ_1_k12
0
-2.6
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s483
P0A1F6
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C[C@H]1CN(C2=CCNC=C2NC(=O)C2=C3NC(c4ccccc4)=CN3NC=C2)CCO1
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8DJC_1_k12
1
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90655273
P20509
[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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GAMDPDVRCINWFESHGENRFLYLKSRCRNGETVFIRFPHYFYYVVTDEIYQSLSPPPFNARPLGKMRTIDIDETISYNLDIKDRKCSVADMWLIEEPKKRSIQNATMDEFLNISWFYISNGISPDGCYSLDEQYLTKINNGCYHCDDPRNCFAKKIPRFDIPRSYLFLDIECHFDKKFPSVFINPISHTSYCYIDLSGKRLLFTLINEEMLTEQEIQEAVDRGCLRIQSLMEMDYERELVLCSEIVLLRIAKQLLELTFDYVVTFNGHNFDLRYITNRLELLTGEKIIFRSPDKKEAVHLCIYERNQSSANTTFHVNNN...
5N2E_2_k12
2
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445184
Q00446
[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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ASCTFTDAAAAIKGKASCTSIILNGIVVPAGTTLDMTGLKSGTTVTFQGKTTFGYKEWEGPLISFSGTNININGASGHSIDCQGSRWWDSKGSNGGKTKPKFFYAHSLKSSNIKGLNVLNTPVQAFSINSATTLGVYDVIIDNSAGDSAGGHNTDAFDVGSSTGVYISGANVKNQDDCLAINSGTNITFTGGTCSGGHGLSIGSVGGRSDNTVKTVTISNSKIVNSDNGVRIKTVSGATGSVSGVTYSGITLSNIAKYGIVIEQDYENGSPTGTPTNGVPITGLTLSKITGSVASSGTNVYILCASGACSNWKWSGVSVT...
2IQ7_3_k12
0
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444205
P02675
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1RF1_1_k12
0
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887
P80147
[CH3][OH0][H]
CO
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7AT3_3_k12
0
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s850
P29473
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KTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENFNMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLHYCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNIRQAHCNINESKWNNTLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLFNGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEITCNSNITGLLLLRDDTETFRPGGGDM...
8FM5_2_k12
1
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1567
P00720
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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7LXA_2_k12
0
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176
Q9FSG7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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AKITFTNNCPNTVWPGTLTGDQKPQLSLTGFELASKASRSVDAPSPWSGRFWGRTRCSTDAAGKFTCETADCGSGQVACNGAGAVPPATLVEITIAANGGQDYYDVSLVDGFNLPMSVAPQGGTGECKPSSCPANVNKVCPAPLQVKAADGSVISCKSACLAFGDSKYCCTPPNNTPETCPPTEYSEIFEKQCPQAYSYAYDDKNSTFTCSGGPDYVITFCP
3ZS3_3_k12
0
-2.4
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11840949
P06603
[CH2][Branch1][O][CH2][CH2][C@H1][Branch1][Ring2][CH2][CH1][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC[C@@H](O)CC=O
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DHYTCVGCVLVVSVIEQLAQVHNSTVQASMERLCSYLPEEWVLKTACYMMVHVFGADIIKLFDKDVNADVVCHTLEFCKQEPGQPLCHLYPLPKCSLPFLAKICQKIKLAIKNSVPIKDVDSDKYSIFPTLRGYHWRGRDCNDSDKTVYPGRRPDNWDAHRDSNCNGIWGVDPKDGIPYEKKFCEGSQPRGIILLGDAAGAHFHIPPEWLTVSQMSVNSFLNLPTAVTNELDWPQLSGTTGFLDSAENSIYLRLRKRNRCNHRDYQNISKNGASSRNVKSLIESLSRNQLLDHPAIVIYAMIGNDVCNGRKTDPVSAMTT...
5W7B_2_k12
0
-4.9
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174
P05088
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ASQTSFSFQRFNETNLILQRDATVSSKGQLRLTNVNDNGEPTLSSLGRAFYSAPIQIWDNTTGAVASFATSFTFNIDVPNNSGPADGLAFVLLPVGSQPKDKGGLLGLFNNYKYDSNAHTVAVEFDTLYNVHWDPKPRHIGIDVNSIKSIKTTTWDFVKGENAEVLITYDSSTKLLVASLVYPSLKTSFIVSDTVDLKSVLPEWVIVGFTATTGITKGNVETNDILSWSFASKLSDGTASQTSFSFQRFNETNLILQRDATVSSKGQLRLTNVNEPTLSSLGRAFYSAPIQIWDNTTGAVASFATSFTFNIDVPNNSGPA...
3WCS_3_k12
0
-2.8
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174
Q05819
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3ILR_1_k12
0
-2.1
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445184
D0VWU3
[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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AVGPVADLTITDAAVSPDGFSRQAVVVNGVTPGPLVAGNIGDRFQLNVIDNLTNHTMLKSTSIHWHGFFQHGTNWADGPAFINQCPISPGHSFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPHASRYDVDNDDTVITLADWYHTAAKLGPRFPGGADATLINGKGRAPSDSVAELSVIKVTKGKRYRFRLVSLSCNPNHTFSIDGHNLTIIEVDSVNSQPLEVDSIQIFAAQRYSFVLDANQAVDNYWIRANPNFGNVGFDGGINSAILRYDGAPAVEPTTNQTTSVKPLNEVDLHPLVSTPVPGSPSSG...
3FPX_3_k12
0
-4.2
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444205
O34453
[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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FNSTQKFIEDNIEYITIIAFAQYVQEATFEEMEKLVKDMVEYKDRCMADKTLPECSKLPNNVLQEKICAMEGLPQKHNFSHCCSKVDAQRRLCFFYNKKSDVGFLPPFPTLAYESNRESLLNHFLYEVARRNPFVFAPTLLTVAVHFEEVAKSCTRAIPVTQYLKAFSSYQKHVCGALLKFGTKVVHFIYIAILSQKFPKIEFKELISLVEDVSSNYDGCCEGDVVQCIRDTSKVMNHICSKQDSISSKIKECCEKKIPERGQCIINSNKDDRPKDLSLREGKFTDSENVCQERDADPDTFFAKFTFEYSRRHPDLSIPE...
5OKL_3_k12
0
-4.3
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446996
Q9P4R8
[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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5FQH_1_k12
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753
O52792
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5K91_1_k12
0
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2821907
P00794
[CH0][Branch1][N][CH0][=Branch1][C][=OH0][CH1][=CH1][NH0][Branch1][C][CH3][CH3][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH1][=CH1][Ring1][#C]
CN(C)C=CC(=O)c1ccccc1O
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5E7D_1_k12
2
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10442
Q6B0I6
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCCO
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4HON_1_k12
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P03367
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8OK9_1_k12
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444205
P02699
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6NWE_2_k12
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174
P21158
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GPLGSMHNVLIVGASRGIGLGLADAFLQRGAQVFAVARRPQGSPGLQALAERAGERLQAVTGDLNQHDCAERIGEMLGERRIDRLIVNAGIYGPQQQDVAEIDAEQTAQLFLTNAIAPLRLARALSGRVSRGGVVAFMSSQMASLALGLSATMPLYGASKAALNSLVRSWEGEFEELPFSLLLLHPGWVRTEMGGDSAPLSVEESAAGLVAAVEDAAGVNACRFVDYRNQPLPW
5WQO_2_k12
0
-2.7
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867
O18924
[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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7CXF_1_k12
0
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241
P00720
[CH1][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
c1ccccc1
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINAVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
220L_2_k12
2
-5.3
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967
Q02127
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6HNC_3_k12
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O30511
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90263
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s378
Q38J50
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7W46_1_k12
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753
Q6ZN17
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4A4I_1_k12
0
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444205
Q9HLX1
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IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ
9ATK_1_k12
0
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444655
P9WPA7
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NC(=[NH2+])c1ccccc1
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1H4W_1_k12
2
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71957
B5E5M9
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C[C@H](N)C(=O)N[C@@H](C)P(=O)(O)O
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4LEP_1_k12
2
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174
P18669
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QK8_1_k12
0
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s860
P00163
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][C@@H1][OH0][C@@H1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][C@H1][Ring1][Branch2][C@H1][Ring1][O][OH0][H]
NC1=C2NCN([C@@H]3O[C@@H]4CO[P@](=O)(O)O[C@H]4[C@H]3O)C2NCN1
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7FF8_1_k12
1
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111306
Q92Z29
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NC(=O)[C@@H]1CCCN1
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4GID_2_k12
0
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155295706
P18670
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C[C@@H]1[C@H]([C@H](C=O)[C@@H](C)O)N[C@H](C(=O)O)[C@H]1S[C@@H]1CN[C@H](C(=O)N(C)C)C1
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PLPLVVPPTPVGGNALGGCGIITAPGSAPAPGDVSAEAWLVADLDSGAVIAARDPHGRHRPASVIKVLVAMASINTLTLNKSVAGTADDAAVEGTKVGVNTGGTYTVNQLLHGLLMHSGNDAAYALARQLGGMPAALEKINLLAAKLGGRDTRVATPSGLDGPGMSTSAYDIGLFYRYAWQNPVFADIVATRTFDFPGHGDHPGYELENDNQLLYNYPGALGGKTGYTDDAGQTFVGAANRDGRRLMTVLLHGTRQPIPPWEQAAHLLDYGFNTPAGTQIGTLIEPDPSLMSTDRRVDPQ
4PPR_1_k12
1
-7.2
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6503
A0A1P8VW90
[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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VEYPQFSSMAKLKAFPHSEDGQLVRLLSWHEGVGLGGGLFKVSTSSTATGNDGTVVVASNGVRLLRVVNGPIWADMFGALPNSDIDSMPAVAAAYAYAASVNTDLYIGVATYKFKGSTPINVDPSRAGIIGYQGKVRIDCSEFTGSIVFSINSSYSYTPAAYYNNLSPALQGLYVFGAKTSGVDGLLVGRETVGSDKSYNGQTEVRECTFDKFDRNIRMGHNSWRFVFYKVNSLNALSPNGILYVPAGLDDSGEILSFYHCQFFDGAGSNIRLSCSSYTMVFNTCSFLNITFFVDSASSATVTCNGCNFENPGSASTRRY...
8IQ5_2_k12
0
-4.4
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Q9Y2J2
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NC1NC(OCC2CCCCC2)=C(NO)C(N)N1
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B8M9H9
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COc1cc(C=CC(=O)O)ccc1O
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8IYB_4_k12
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