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
176
P02791
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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NSSLPSLRDVFANDFRIGAAVNPVTIEMQKQLLIDHVNSITAENHMKFEHLQPEEGKFTFQEADRIVDFACSHRMAVRGHTLVWHNQTPDWVFQDGQGHFVSRDVLLERMKCHISTVVRRYKGKIYCWDVINEAVADEGNELLRPSKWRQIIGDDFMEQAFLYAYEADPDALLFYNDYNECFPEKREKIFALVKSLRDKGIPIHGIGMQAHWSLTRPSLDEIRAAIERYASLGVVLHITELDVSMFEFHDRRTDLAAPTSEMIERQAERYGQIFALFKEYRDVIQSVTFWGIADDHTWLDNFPVHGRKNWPLLFDEQHKP...
3MSD_3_k12
0
-2.8
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14924416
Q2TW47
[C@][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][Ring1][OH0][H][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][OH0][H]
OC(O)(c1ccccc1)C(F)(F)F
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5OCM_2_k12
2
-6.1
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444205
P11610
[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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6BMK_1_k12
2
-5
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53301867
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8E6M_1_k12
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s382
A3M846
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4B4U_1_k12
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174
Q9QZ15
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4U6A_3_k12
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79025
P18946
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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3H1K_3_k12
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8141
C9E1R8
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
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6GAI_4_k12
0
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s163
P01901
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7TH4_2_k12
1
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753
P68983
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7LI0_4_k12
0
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174
P24627
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4PZ3_2_k12
0
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s873
O34453
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5G68_1_k12
2
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446996
P17643
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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1UC0_2_k12
0
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8117
Q9I1E0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3LHO_3_k12
0
-3.5
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176
P0DTC2
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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5L6H_2_k12
0
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s590
Q40313
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1SUI_2_k12
1
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439709
P43122
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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8DCB_2_k12
0
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137943616
P11609
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c1cc(-c2ccc(CNC3CCCCC3)cc2)cs1
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8U1Y_1_k12
1
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311
P14618
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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5MHW_3_k12
0
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174
Q8CRA9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3E97_1_k12
0
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s609
P0C7B7
[NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH0][CH1][=CH1][CH0][Branch2][Ring1][Ring2][CH0][=CH1][NH0][Branch1][C][H][CH2][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][Ring1][O][=CH1][CH1][Ring2][Ring1][#Branch2][Ring1][P]
CC1=C2C=CC(C3=CNCC(CN)=C3)=CC2NC(N)=C1
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6PNE_3_k12
1
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444205
Q70KY3
[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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3DKH_1_k12
0
-3.4
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25203965
P16218
[C@@][Branch1][#Branch2][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH2][CH1][=OH0][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
O=CCN(CC=O)C(CO)(CO)CO
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LASYFIGVDVGTGSARAGVFDLQGRMVGQASREITMFKPKADFVEQSSENIWQAVCNAVRDAVNQADINPIQVKGLGFDATCSLVVLDKEGNPLTVSPSGRNEQNVIVWMDHRAITQAERINATKHPVLEFVGGVISPEMQTPKLLWLKQHMPNTWSNVGHLFDLPDFLTWRATKDETRSLCSTVCKWTYLGHEDRWDPSYFKLVGLADLLDNNAAKIGATVKPMGAPLGHGLSQRAASEMGLIPGTAVSVSIIDAHAGTIGILGASDRRIALIGGTSTAHMAMSRSAHFISGIWGPYYSAILPEYWLNEGGQSATGALI...
3GG4_1_k12
0
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753
Q7SFB0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SPVRVGLSVDASALGHTIPPDYTGLSYEQAQMANPNYFSGANTQLAGFLRTLGRQGVLRIGGNTSEYTFWNRHAKPTAADEHLAAGPDKGHHAAAREVITPEAVNNLSEFLDKTGWKLIYGLNLGKGTPENAADEAAYVMETIGADRLLAFQLGNEPDLFYRNGIRPASYDFAAYAGDWQRFFTAIRKRVPNAPFAGPDTAYNTKWLVPFADKFKHDVKFISSHYYAEGPPTDPSMTIERLMKPNPRLLGETAGLKQVEADTGLPFRLTETNSCYQGGKQGVSDTFAAALWAGDLMYQQAAAGSTGINFHGGGYGWYTPV...
5G0Q_2_k12
0
-3.2
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753
P15659
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPHMATGQDRVVALVDMDCFFVQVEQRQNPHLRNKPCAVVQYKSWKGGGIIAVSYEARAFGVTRSMWADDAKKLCPDLLLAQVRESRGKANLTKYREASVEVMEIMSRFAVIERASIDEAYVDLTSAVQERLQKLQGQPISADLLPSTYIEGLPQGPTVQKEGMRKQGLFQWLDSLQIDNLTSPDLQLTVGAVIVEEMRAAIERETGFQCSAGISHNKVLAKLACGLNKPNRQTLVSHGSVPQLFSQMPIRKIRSLGGKLGASVIEILGIEYMGELTQFTESQLQSHFGEKNGSWLYAMCRGIEHDPVKPRQLPKTIGCS...
5KFK_1_k12
0
-2.6
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753
Q9RUG0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdRfPfDdLlSpRpVqPdGdVpLlGsEvIlAqRvKvRvAvSvEpVdAdPdYdPdLfPaEaPfPdSdVaPdSaFpKqEvAlLlLqRdPpGwLaSaVeIaAeEeVdKfRqQfSaPpSvEgGgLgIqRaEdVdDqPlVlEqAlAlLvAlYcAvRlGlGrAhRqAeVySeVyLeTqErPcHpRgFrGnGhSrLlLvDsLlKlRvVnRqEvArVdDrLhPaLyLeRyKeDgFaVdVrDdPlFvMvLlElEsAcRrArFsGhAhSqAeAyLeLyIeVcAsLgLhGpElLcTvGlAvYsLqEvEsAnRvRvLsGnLhEhAyLaVyEe...
MRPDLSRVPGVLGEIARKRASEVAPYPLPEPPSVPSFKEALLRPGLSVIAEVKRQSPSEGLIREVDPVEAALAYARGGARAVSVLTEPHRFGGSLLDLKRVREAVDLPLLRKDFVVDPFMLEEARAFGASAALLIVALLGELTGAYLEEARRLGLEALVEVHTERELEIALEAGAEVLGINNRDLATLHINLETAPRLGRLARKRGFGGVLVAESGYSRKEELKALEGLFDAVLIGTSLMRAPDLEAALRELVG
1VC4_2_k12
0
-2.4
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174
P0A3T2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdVdEdTpEdPdVpQaGqCdRdDdFqPdPpElAnMvRvClRvRvHvLlFvDvVlFlHvAvTlAcKvTvFlGvFaEaEeYdDdAdPdVqLkEdSaElEvLlYpIpRdKpAlGpEfEpIlTnEvQfMwFqNwFdIaTdKpGvGgHgRtViAtLrRaPqEdMcTvPsSvLvAlRvLvLcLvGvKcGfRpSvLdLdLpPfAhKkWyYkSyIfPdQkCgWaRgYhEdApIdTcRhRhRgEiHwYtQkWiNkMiDkItVkGfVdKpSaVcSvArEvVlEsLqVqCvAsAvCvWsAsMvRvSvLlGvLdSdSlKlDwVkGaIkKaVk...
MVETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEELYIRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPAKWYSIPQCWRYEAITRRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLGLSSKDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMEPREEVEAQLAVLLEPTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYGYGDWVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGSPTPIPCAGFGFGDCVIVELLQ...
4YRN_3_k12
0
-2.5
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8172
P0DOX7
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4KVN_3_k12
0
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62551
Q9Y251
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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2ZMC_1_k12
0
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11036532
P25114
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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4XPT_4_k12
1
-7.6
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8200
P27150
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3TG8_1_k12
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5289086
Q9KPS2
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5YR5_1_k12
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443162
Q9H930
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8EUH_2_k12
2
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8172
Q8N1Q1
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4KNM_1_k12
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174
P0C0Y9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7B5V_2_k12
0
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P02910
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753
Q65CJ7
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5V7N_2_k12
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1VCU_2_k12
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4CSJ_1_k12
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7059437
P63086
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1I5L_1_k12
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12374
A8E1G1
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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GSLRDLQYALQEKIEELRQRDALIDELELELDQKDELIQMLQNELDKYRS
3NMD_1_k12
0
-2.7
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11840927
P00396
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][C@H1][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH1][=OH0][SH0][CH2][C@H1][Ring1][P][Ring1][O]
O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
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IVGGRRARPHAWPFMVSLQLRGGHFCGATLIAPNFVMSAAHCVANVNVRAVRVVLGAHNLSRREPTRQVFAVQRIFENGYDPVNLLNDIVILQLNGSATINANVQVAQLPAQGRRLGNGVQCLAMGWGLLGRNRGIASVLQELNVTVVTSLCRRSNVCTLVRGRQAGVCFGDSGSPLVCNGLIHGIASFVRGGCASGLYPDAFAPVAQFVNWIDSIIQ
4WVP_7_k12
0
-3.8
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s590
P23724
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COc1ccc(C[C@@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CCC2CCCCC2)[C@@H](O)C(C)(C)O)cc1
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TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAADCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTMICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSVEDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVKEEEGSFNNVIGQFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNIVMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQHLLYGKRFFPYYVH...
6HW8_2_k12
1
-8.8
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176
P00390
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7YX0_3_k12
0
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8117
P54542
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GMINEQRLLNTFLELVQIDSETGNESTIQPILKEKFIALGLDVKEDEAAKHPKLGANNLVCTMNSTIEVPKLYLTSHMDTVVPAINVKPIVKDDGYIYSDGTTILGADDKAGLAAMLEVLQVIKEQQIPHGQIQFVITVGEESGLIGAKELNSELLDADFGYAIDASADVGTTVVGAPTQMLISAKIIGKTAHASTPKEGVSAINIAAKAISRMKLGQVDEITTANIGKFHGGSATNIVADEVILEAEARSHDPERIKTQVKHMTDVFETTASELGGKAEVTVEQSYPGFKINDNEAVVKIAQESARNLGLSANTIISGG...
3RZA_1_k12
0
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s673
P51449
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7NP5_1_k12
1
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445184
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753
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OCC(O)CO
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6NTR_1_k12
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8117
A4WF48
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7NRZ_1_k12
0
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s299
Q6WVP7
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1ZK1_2_k12
1
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5413
P00968
[N@+1][Branch1][Ring1][CH2][CH3][Branch1][Ring1][CH2][CH3][Branch1][Ring1][CH2][CH3][CH2][CH3]
CC[N+](CC)(CC)CC
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1M6V_2_k12
0
-3.6
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s751
P00396
[C@H1][Branch2][Branch1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH...
CCCCC=CCCCC=CC=CCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCC
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HQTHAYHMVNPSPWPLTGALSALLMTSGLTMWFHFNSMTLLMIGLTTNMLTMYQWWRDVIRESTFQGHHTPAVQKGLRYGMILFIISEVLFFTGFFWAFYHSSLAPTPELGGCWPPTGIHPLNPLEVPLLNTSVLLASGVSITWAHHSLMEGDRKHMLQALFITITLGVYFTLLQASEYYEAPFTISDGVYGSTFFVATGFHGLHVIIGSTFLIVCFFRQLKFHFTSNHHFGFEAAAWYWHFVDVVWLFLYVSIYWWGSFENRVAEKQKLFQEDNGLPVHLKGGATDNILYRVTMTLCLGGTLYSLYCLGWASFPHK
7TII_9_k12
2
-5.9
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174
P28720
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2Q04_2_k12
0
-2.2
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2093
Q9F7P4
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH1][=CH1][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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ANFENFIGATEGFSEIAYQFTSHILTLGYAVMLAGLLYFILTIKNVDKKFQMSNILSAVVMVSAFLLLYAQAQNWTSSFTFNEEVGRYFLDPSGDLFNNGYRYLNWLIDVPMLLFQILFVVSLTTSKFSSVRNQFWFSGAMMIITGYIGQFYEVSNLTAFLVWGAISSAFFFHILWVMKKVINEGKEGISPAGQKILSNIWILFLISWTLYPGAYLMPYLTGVDGFLYSEDGVMARQLVYTIADVSSKVIYGVLLGNLAITLSKN
6TK6_2_k12
1
-11
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243
P80242
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
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2QL8_2_k12
2
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s593
Q05769
[C@@H1][Branch2][Ring1][Ring1][CH2][C@@H1][CH2][C@H1][Branch1][Ring1][OH0][H][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][CH2][Ring1][O][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring2][Ring1][=Branch2]
C[C@@H]1O[C@H](C[C@H]2C[C@@H](CO)O[C@@H](O)C2)[C@@H](O)[C@H](O)[C@@H]1O
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6FHY_2_k12
2
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s358
Q9NTG7
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CC1NC=C(COP(=O)(O)O)C(CN)=C1O
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DLIEKSKKHLWLPFTQMKDYDENPLIIESGTGIKVKDINGKEYYDGFSSVWLNVHGHRKKELDDAIKKQLGKIAHSTLLGMTNVPATQLAETLIDISPKKLTRVFYSDSGAEAMEIALKMAFQYWKNIGKPEKQKFIAMKNGYHSYKAPIPYVYRSESGDPDECRDQCLRELAQLLEEHHEEIAALSIESMVQGASGMIVMPEGYLAGVRELCTTYDVLMIVDEVATGFGRTGKMFACEHENVQPDLMAAGKGITGGYLPIAVTFATEDIYKAFYDDYENLKTFFHGHSYTGNQLGCAVALENLALFESENIVEQVAEKS...
6WNN_1_k12
2
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87505
O95180
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CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
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SHMYLRITNIVESSFFTKFIIYLIVLNGITMGLETSKTFMQSFGVYTTLFNQIVITIFTIEIILRIYVHRISFFKDPWSLFDFFVVAISLVPTEILRVLRVLRLFRLVTAVPQMRKIVSALISVIPGMLSVIALMTLFFYIFAIMATQLFGERFPEWFGTLGESFYTLFQVMTLESWSMGIVRPLMEVYPYAWVFFIPFIFVVVFVMINLVVAIIVDAMAILNQKEEQHIIDEVQSH
6MWG_2_k12
0
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753
O82413
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4V3U_2_k12
0
-3.3
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s385
Q59288
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1HMU_4_k12
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s648
Q65900
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LLLLLTIIYSYLEALVKVFFPRKRKSVAGEIVLITGAGHGIGRWTAYEFAKQKSRLVLWDINKHGVEETAAECRKLGATVHTFVVDCGNREDIYNSVKQVKKEVGDVTILVNNAGTVYPADLLSTKDEEITKTFEINILGHFWITKALLPSMIKRNHGHIVTVASVCGHEGIPYLIPYCSSKFAAVGFHRALTLELQALGITGIKTSCLCPVFVNTGFTKNPLETDTVARSLIDGILTNKKMIFVPSYYNIYLILDKF
8G93_1_k12
1
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174
P32340
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5VBO_2_k12
0
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445318
Q9RFC8
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1ILD_1_k12
2
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s544
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4PYA_2_k12
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679
P42556
[OH0][=S@@][Branch1][C][CH3][CH3]
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3KF0_1_k12
0
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440552
P32768
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
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SKDPTTFPLGCSPDITTPKKGLSMELYSYDFRKKGSYPCWDAAYLDPNYPRTGYKSHRLLAKVDGVTGNINFYYHATKGCTPQLGHLPASYNYPKPLTMTNFTMLLYGYFRPKVTGFHTFTISADDLLFVNFGAGNAFDCCRRDSSADHFGNYQAYAIWGSKTAKDELTVHLDAGVYYPIRLFYNNREYDGALSFTFKTESNENTVSDFSEYFFSLDDTEEGCPGL
4D3W_1_k12
0
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439357
P28820
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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6WMO_2_k12
0
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s685
P35557
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6XV3_1_k12
1
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174
P29274
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4KXW_2_k12
0
-3
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s179
P00396
[C@@H1][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][P@@][=Branch1][C][=OH0][Br...
CCCCCCCCCCCCCC=CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OCC[N+](C)(C)C
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3ABL_2_k12
2
-6.8
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s683
P14941
[NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][NH0][Branch1][C][H][CH1][=CH1][SH0][Ring1][=Branch1][Branch1][C][H][CH2][CH3]
CCNC(=O)N[C@@H]1NC=CS1
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5QQF_2_k12
0
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2PXA_1_k12
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4X9X_1_k12
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90655273
P53350
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OS(O)(O)CCN1CCOCC1
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NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETSENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIF...
5PZA_1_k12
0
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1502067
O02705
[CH1][=CH1][CH1][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Ring2][Ring1][C][H]
O=C1N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc21
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KSQIPRLSAINDLHKIWPTVEEHGAAIIESFLSLDIVRRLNEEVDPFVKIEPIPAAKTKDHPNHVLSTTTRLVNVLAPISKAYREDVLNSKVLHRICSDAFHVYGDYWVLMGAVMELAPSNPAQPLHRDMRFSHPIVEYLKPDAPATSINFLVALSPFTAENGATHVILGSHKWQNLSNVSMDATVRALMNPGDALLITDSTIHCGGAETTGTETRRLLTITMGISQLTPLESNLAVPRPVIESLTPLAQRLLGWASQRSAAPRDIGLLTIRGNSIEKTMNLKAEQPL
5DAX_1_k12
1
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s902
P04191
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MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLA...
4UU0_2_k12
1
-9.2
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446996
P54635
[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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5LKK_1_k12
0
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s47
A3MU81
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2WS3_1_k12
1
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444205
P11838
[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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DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLDGVKPLILRDCSVAGWLLGNPMCDEFINVPEWSYIVEKANPVNDLCYPGDFNDYEELKHLLSRINHFEKIQIIPKSSWSSHEASLGVSSACPYQGKSSFFRNVVWLIKKNSTYPTIKRSYNNTNQEDLLVLWGIHHPKDAAEQTKLYQNPTTYISVGTSTLNQRLVPRIATRSKVNGQSGRMEFFWTILKPNDAINFESNGNFIAPEYAYKIVKKGDSTIMKSELEYGNCNTKCQTPMGAINSSMPFHNIHPLTIGECPKYVKSNRLVLATGLRNS...
5JW4_1_k12
0
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A5A6P1
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7RBJ_1_k12
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4U5E_2_k12
0
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6FT3_1_k12
0
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444205
P9WN25
[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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5D28_2_k12
0
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174
P21543
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PWC_1_k12
0
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s387
P16094
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6LP0_2_k12
1
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449527
P09211
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4PGT_1_k12
1
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446996
P14769
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5NRD_2_k12
2
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176
Q8NEJ0
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2ESB_1_k12
0
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15906
P00720
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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3DN4_1_k12
0
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s152
P29474
[CH0][Branch2][Ring1][Branch2][CH2][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH0][Branch1][C][FH0][CH0][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][CH3][CH3][=CH1][CH1][=CH0][Ring2][Ring1][#Branch2][FH0]
CC1=CC(CCc2c(F)ccc(CCCN(C)C)c2F)NC(N)=C1
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FPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAA...
6NH6_2_k12
1
-9.1
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753
Q05769
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdHdMkDdRwFfTkGfGaCfLpCvGpKqVkRiLkViAfSiGhRaPaYlRfVkGaLkCeHqCdLpDvCqRcKvHlHqGvAhLrFiHfAiSwAgIkFhPfElEvArVmSdImEgGgEdTwRdDdYdApGfRfFiFdCdPpQvCrGsShSrVaFwSgRdSdAdDrEiIiEtVgStLqGvArLtDpAdPpDdRpFdQdPhTqYeEyLaWcTpVvRnRhEdGvWpLdPdAdFdPdLhApRyHyYyEvRhDdRdEdGdDdGdRsSyEdEd
GHMDRFTGGCLCGKVRLVASGRPYRVGLCHCLDCRKHHGALFHASAIFPEEAVSIEGETRDYAGRFFCPQCGSSVFSRSADEIEVSLGALDAPDRFQPTYELWTVRREGWLPAFPLARHYERDREGDGRSEE
8AJQ_2_k12
0
-2.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s125
P29597
[CH0][=CH0][Branch2][Ring1][=Branch2][CH1][=CH0][Branch1][=C][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@H1][CH2][CH2][Ring1][Ring1][NH0][Branch1][C][H][CH2][Ring1][=C][CH0][Branch2][Ring1][#Branch1][CH0][=CH1][CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH3][=CH1][CH1][=CH1][R...
CN(C)S(=O)(=O)c1cccc(-c2c[nH]c3c2C=C(NC(=O)C2CC2)NC3)c1
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SFHRVDQKEITQLSHLGQGTRTNVYEGRLRELRVVLKVLDPSHHDIALAFYETASLMSQVSHTHLAFVHGVCVRGPENIMVTEYVEHGPLDVWLRRERGHVPMAWKMVVAQQLASALSYLENKNLVHGNVCGRNILLARLGLAEGTSPFIKLSDPGVGLGALSREERVERIPWLAPECLPSTAMDKWGFGATLLEICFDGEAPLQSRSPSEKEHFYQRQHRLPEPSCPQLATLTSQCLTYEPTQRPSFRTILRDLTR
8TB5_1_k12
1
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92436582
P01008
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NCC[C@H](CC(=O)O)[C@H](CN)CCC(=O)O
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1PV8_1_k12
2
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753
Q9GK12
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3GD8_1_k12
0
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12314173
P0DXD6
[CH0][Branch1][O][CH2][C@@H1][Branch1][C][CH3][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][=C]
CN[C@H](C)Cc1ccc(O)cc1
LdAdKfGqEpMqNdLvNvAqLfFfIcGaDlKvAsEpNvGvQvLvYlKvDvLlLlIvDvLlVvDvEvHvLvGvWvRvQcNpYpMpPvQvDdMdPdVpIqSdSpQcEnRcTpSdKpSvYnEvKvTvVvNvHvMvKvDvVvLvNvEvIvSvSvRvMcRvTfHpSpVfPsWqHcThAqGpRfYeWfGaHaMlNdShEfTfLtMsPlSlLvLsAlYlNvFsAqMvLsWlNfGfNwNlVlAfYcEvSrSpPvAvTlSlQvMlEqEfEvVvGqHvElFlAqHlLlMlSpYqKpNaGwWgGkHgIkVdAqDaGlSlLqAqNvLlEqGv...
LAKGEMNLNALFIGDKAENGQLYKDLLIDLVDEHLGWRQNYMPQDMPVISSQERTSKSYEKTVNHMKDVLNEISSRMRTHSVPWHTAGRYWGHMNSETLMPSLLAYNFAMLWNGNNVAYESSPATSQMEEEVGHEFAHLMSYKNGWGHIVADGSLANLEGLWYARNIKSLPFAMKEVKPELVAGKSDWELLNMPTKEIMDLLESAEDEIDEIKAHSARSGKHLQAIGKWLVPQTKHYSWLKAADIIGIGLDQVIPVPVDHNYRMDINELEKIVRGLAEEQIPVLGVVGVVGSTEEGAVDSIDKIIALRDELMKDGIYYYV...
7CX1_1_k12
0
-4.2
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