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
356
P02945
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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5B6W_1_k12
0
-3.1
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753
Q9UM73
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8PAW_4_k12
0
-2.7
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176
P29474
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6POV_5_k12
0
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753
P00489
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMD...
1ED5_1_k12
0
-3.4
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s358
P04693
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Branch1]
CC1NC=C(COP(=O)(O)O)C(CN)=C1O
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MFERIDYYAGDPILGLVEKFAADNNPDKVNLGIGIYYDESGVMPVLDCVKIAEQRIADPISPRPYLPMAGLPGHRKGCQELLFGKDAPVLKDGLVATIATIGGSGALKVGAEFIHEWFPQSKCYVSDPTWGNHIAIFEGCDIEVGKYPYYDTATGGIKFDEMIAFFETLNKDDVLLLHPCCHNPTGVDLTREQWDTVLNVIQERELIPFMDIAYQGFGEDMDSDAYAIRKAVDMGLPLFVSNSFSKNLSLYGERVGGLSVVCPTVDETERVFGQLNSTVRRIYSSPPSHGGRVVDIVMNDAALHEQWVGEVYAMRDRIKS...
4RKD_4_k12
1
-8.3
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176
P38218
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SNITYVKGNILKPKSYARILIHSCNCNGAWGGGIAYQLALRYPKAEKDYVEVCEKYGSNLLGKCILLPSYENSDLLICCLFTSSFGGSSHGEKQSILNYTKLALDKLKTFREAIGDYLNGHIKYPIGEYKLEMPQINSGIFGVPWKETERVLEEFSGDMSFTVYQL
6LFT_2_k12
0
-3.2
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s299
P00693
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MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNIN
3ZV5_1_k12
1
-12
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444205
Q9KEI9
[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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EEAFTYLCTAPGCATQTPVPVRLAGVRFESKIVDGGCFAPWDLEATGACICEIPTDVSCEGLGAWVPTAPCARIWNGTQRACTFWAVNAYSSGGYAQLASYFNPGGSYYKQYHPTACEVEPAFGHSDAACWGFPTDTVMSVFALASYVQHPHKTVRVKFHTETRTVWQLSVAGVSCNVTTEHPFCNTPHGQLEVQVPPDPGDLVEYIMNYNQQSRWGLGSPNCHGPDWASPVCQRHSPDCSRLVGATPERPRLRLVDADDPLLRTAPGPGEVWVTPVIGSQARKCGLHIRAGPYGHATVEMPEWIHAHTTSDPWHPPGPL...
4ADG_3_k12
0
-4.2
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445184
P01854
[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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1O0V_1_k12
0
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s206
O55173
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CNC(=O)c1ccccc1OC1NC(Nc2cc(OC)c(OC)c(OC)c2)NC=C1Br
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6YID_1_k12
2
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679
A3M846
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTAGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL
4DDY_2_k12
0
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444205
Q9UIC8
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6MUG_1_k12
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753
P81180
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3SEU_3_k12
0
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s169
P50429
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1OS(O)(O)O
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6B1V_1_k12
0
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8146
P0DTC1
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CCOCCOCCO
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6DZN_1_k12
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s188
Q4U3Q4
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8R9B_2_k12
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446996
Q16539
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444305
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439353
P0A794
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Q91YT7
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2JE6_2_k12
0
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54676101
Q5ZIS0
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O=C(O)C=C(O)C(=O)O
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QYPVVDHEFDAVVVGAGGAGLRAAFGLSEAGFNTACVTKLFPTRSHTVAAQGGINAALGNMEDDNWRWHFYDTVKGSDWLGDQDAIHYMTEQAPAAVIELENYGMPFSRTEEGKIYQRAFGGQSLQFGKGGQAHRCCCVADRTGHSLLHTLYGRSLRYDTSYFVEYFALDLLMENGECRGVIALCIEDGTIHRFRAKNTVIATGGYGRTYFSCTSAHTSTGDGTAMVTRAGLPCQDLEFVQFHPTGIYGAGCLITEGCRGEGGILINSQGERFMERYAPVAKDLASRDVVSRSMTIEIREGRGCGPEKDHVYLQLHHLPP...
6MYT_7_k12
2
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8117
Q5SJ65
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4KR5_1_k12
0
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753
P43423
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3K0B_2_k12
0
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5288834
O69315
[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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1KWK_2_k12
0
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3855891
K9N638
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3D8N_1_k12
1
-8.2
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GGLRRRDLPADPLTLFERWLSQACEAKLADPTAMVVATVDEHGQPYQRIVLLKHYDEKGMVFYTNLGSRKAHQIENNPRVSLLFPWHTLERQVMVIGKAERLSTLEVMKYFHSRPRDSQIGAWVSKQSSRISARGILESKFLELKQKFQQGEVPLPSFWGGFRVSLEQIEFWQGGEHRLHDRFLYQRENDAWKIDRLAP
1G77_2_k12
1
-8.5
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174
Q13467
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4NR5_2_k12
0
-2.8
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8172
P00390
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7QUV_1_k12
0
-2.7
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6503
O14965
[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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6VI7_1_k12
0
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17472
P76045
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OCCOCCOCCOCCOCCOCCO
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2AFV_1_k12
0
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985
P29473
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6XU5_1_k12
2
-5.9
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146035913
P06276
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COc1ccc2c(c1)N(CCCNC(=O)c1cccc3c1N[C@H](C)CC(=O)N3)CCC2
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6YIM_1_k12
1
-8.4
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702
P0DOX8
[OH0][Branch1][C][H][CH2][CH3]
CCO
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3IAZ_1_k12
0
-2
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753
Q38946
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NAMNALAATNRNFRHASRILGLDSKIERSLMIPFREIKVECTIPKDDGTLVSYIGFRVQHDNARGPMKGGIRYHPEVDPDEVNALAQLMTWKTAVADIPYGGAKGGIGCSPRDLSLSELERLTRVFTQKIHDLIGIHTDVPAPDMGTNAQTMAWILDEYSKFHGHSPAVVTGKPIDLGGSLGREAATGRGVVFATEALLAEYGKSIQGLTFVIQGFGNVGTWAAKLIHEKGGKVVAVSDITGAIRNPEGIDINALIKHKDATGSLNDFNGGDAMNSDELLIHECDVLIPCALGGVLNKENAGDVKAKFIVEAANHPTDPD...
8OWM_3_k12
0
-2.9
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753
P0DOX7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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APKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHAAPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKPLAHH
1T2E_1_k12
0
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s93
P31947
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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MRPAINRDNAFWFEAAKQRRLVIQRCAACKTLRHPPGPCCPHCGSFDWDTVEAAGTGQVYSYIVAHHPPHPAFEMPYVVALVELTEGTRLVTNLVGIAPDKIEIGMPVVLDWLEADPELTLPVFRPAVPQE
6OK1_1_k12
0
-4.3
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753
Q7K4Y6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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VNFPNIPAEGVQFRLRARDTGYVIYSRTENPPLVWQYNGPPYDDQLFTLIYGTGPRKNLYAIKSVPNGRVLFSRTSASPYVGNIAGDGTYNDNWFQFIQDDNDPNSFRIYNLASDTVLYSRTTADPKFGNFTGAKYDDQLWHFELVVNFPNIPAEGVQFRLRARDTGYVIYSRTENPPLVWQYNGPPYDDQLFTLIYGTGPRKNLYAIKSVPNGRVLFSRTSASPYVGNIAGDGTYNDNWFQFIQDDNDPNSFRIYNLASDTVLYSRTTADPKFGNFTGAKYDDQLWHFELV
4I4O_1_k12
0
-3.9
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82080973
Q2FUW1
[CH0][Branch1][C][CH3][=CH1][CH0][Branch1][C][CH3][=CH0][CH0][=Branch1][Ring2][=CH1][Ring1][Branch2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Ring1][O][H]
Cc1cc(C)c2c(c1)S(=O)(=O)NC(=O)N2
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6UGO_1_k12
2
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118569
P42556
[CH2][Branch1][=N][NH0][Branch1][C][H][S@][Branch1][C][CH3][=Branch1][C][=OH0][=OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CS(=O)(=O)NCCc1ccccc1
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5R7Y_1_k12
2
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64960
A0A0H2XLA2
[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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6UB5_1_k12
0
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444205
P04746
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449488
Q92974
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C1CNCN1
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24702609
P32357
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7FO2_2_k12
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s769
Q9HZ76
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8E77_2_k12
1
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174
952707
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PPKRLTREAMRNYLKERGDQTVLILHAKVAQKSYGNEKRFFCPPPCVYLMGSGWKKKKEQMERDGCSEQESQPCAFIGIGNSEMQQLNLEGKNYCTAKTLYISDSDKRKHFMLSVKMFYGNSDDIGVFLSKRIKVISKPSKQSLKNADLCIASGTKVALFNRLTVSTRYLHVEGGNFHASSQQWGAFYIHLLDDDESEGEEFTVRDGYIHYGQTVKLVCSVTGMALPRLIIRKVDKQTALLDADDPVSQLHKCAFYLKDTERMYLCLSQERIIQFQATPCPKEQNKEMINDGASWTIISTDKAEYTFYEGMGPVLAPVTP...
5EG6_2_k12
0
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s676
P0DTC1
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][NH0][Branch1][C][H][C@H1][CH0][=Branch1][Ring2][=CH1][Ring1][#Branch2][CH2][OH0][CH2][CH2][Ring1][#Branch1]
NC1=CN[C@@H]2CCOCC2=C1
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5S1S_1_k12
2
-5.1
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s685
P19156
[NH0][CH2][CH0][Branch1][=N][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH2][CH2][OH0][H][=CH1][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@H1][CH0][=CH0][Branch1][Branch2][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH3][OH0][CH2][CH2][Ring1][O][=CH0][Ring2][Ring1][O][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=...
CC1=CN2CC(C(=O)N(C)CCO)=CC(N[C@@H]3CCOc4cccc(C)c43)=C2N1
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7W48_4_k12
1
-9.5
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s763
P15090
[C@@H1][Branch2][Ring2][Ring2][C@@H1][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][OH0][C@H1][CH2][OH0][C@@H1][C@H1][Ring1][Branch1][CH2][CH2][OH0][Ring1][Branch1][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch2][Ring2][=Branch2][C@][Branch2][Ring1][S][NH0][Branch1][#Branc...
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5UFZ_1_k12
1
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5781
P0DJV7
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O=C1NC(=O)C(=O)C(=O)N1
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2XGM_1_k12
0
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1645
Q94BT6
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NC(=O)c1cccc(N)c1
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3HKV_1_k12
1
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174
T2KNB8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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Q48H03
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7O6K_1_k12
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s978
P42212
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445395
Q02127
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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MATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAG...
2PRL_4_k12
1
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3018667
O52547
[CH3][CH0][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][O]
Cc1cc(N)cc(O)c1
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8OT2_3_k12
0
-4.3
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679
P30556
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7H5M_1_k12
0
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174
P43629
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6YZA_1_k12
0
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46936563
Q63RA1
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O=C(O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
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3TMQ_1_k12
2
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4QSI_1_k12
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82313
O60885
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4L92_1_k12
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444205
P29375
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5J06_1_k12
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449381
P9WNX1
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5L15_4_k12
2
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s59
Q9M8Y0
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5N0N_2_k12
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s647
Q59523
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LLTFPFASTGLEFPPVYHELYQQRLTKVRLPYGDDAYLAIRYADVKTVLSDSRFSIVASLGQDQPRTRAGARVGNGLFSLDPPQHSRLRSVLGRDFTPRRVEKLRERVRELTDQCLDRMEAAGSPADLVAHLAVPMPTAVVCEMMGVPEPDHHLFWGWAETILSNDTTPDDLIRRYQEFTAYMGAMVEERRARPTDDMFGMLVRACDEEGRITEIEMHALASDLLSAGFVSTAHQIANFTAMLLARPERLQPLVDKPEQIPAAVEELMRHVPILSGFSFPRYATEDLEMSGVTVRRGEAVIPVIAAANRDPDVYPDAGRL...
8JNC_2_k12
1
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s26
P0DO67
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ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPCGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
3LBO_2_k12
1
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23380348
P95629
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GPLGSARRLYVGNIPFGITEEAMMDFFNAQMRLGGLTQAPGNPVLAVQINQDKNFAFLEFRSVDETTQAMAFDGIIFQGQSLKIRRPHDYQPLPGAHKLFIGGLPNYLNDDQVKELLTSFGPLKAFNLVKDSATGLSKGYAFCEYVDINVTDQAIAGLNGMQLGDKKLLVQRAS
3VAI_3_k12
2
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62551
O33840
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6JFJ_7_k12
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6572510
P02549
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6YVK_2_k12
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753
P15291
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2AEC_1_k12
0
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753
P12044
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4XH4_2_k12
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5231521
P43490
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8DSC_1_k12
2
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6957
510758
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NC(=O)c1ccccc1C(=O)O
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4KLW_2_k12
2
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444205
P12581
[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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4XQU_3_k12
0
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8058
P31224
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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6ZOA_1_k12
0
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s114
547912
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5T3O_1_k12
1
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5288834
P24941
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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3DYG_1_k12
0
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s88
O05394
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6OPI_1_k12
1
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119057447
P9WFX5
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A4WF18
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5O5S_1_k12
0
-4.7
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s664
P29373
[CH0][Branch2][Ring1][Ring2][NH0][Branch1][C][H][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][=CH1][CH0][Branch2][Ring1][Ring2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH2][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring1][#Branch1][=CH1][CH1][=CH1][Ring2][Ring1][=...
CCN(CCc1cccc(F)c1)Cc1cccc(NC(=[NH2+])c2cccs2)c1
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4KCS_3_k12
1
-9.4
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174
O14757
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4NRA_1_k12
0
-2.2
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s486
P00760
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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6GEX_1_k12
1
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s227
Q02293
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4H2S_1_k12
1
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753
P38585
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8D62_1_k12
0
-2.9
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446996
Q6XV27
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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4EE4_3_k12
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346505
[OH0][=S@@][Branch1][C][CH3][CH3]
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3WZ7_2_k12
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6CMJ_1_k12
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64960
B4F0B1
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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5KY2_1_k12
2
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64947
Q9GZ28
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CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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7VL4_1_k12
2
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s637
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O=P(O)(O)OC[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)OC[C@@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO
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MKKVSVIMPTFNNGEKLHRTISSVLNQTMKSTDYELIIIDDHSNDNGETLNVIKKYKGLVRFKQLKKNSGNASVPRNTGLKMSKAEYVFFLDSDDLLHERALEDLYNYGKENNSDLIIGKYGVEGKGRSVPKAIFEKGNVAKADIIDNSIFYALSVLKMFKKSVIDKNKIKFKTFSKTAEDQLFTIEFLMNSKNYSIKTDYEYYIVVNDFSTGNQYFATINEIYKAIYKSPIYKNQEKRHQLAGKYTTRLLRHGQKKNFANSKMKYEDKIEWLNNFSKTINKVPRDSDKYVTQIFNLKLEAIRQNDLLAVMIADKLL
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