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SMILES stringlengths 10 140 ⌀ | Molecule Name stringlengths 15 20 ⌀ | Target Name stringclasses 3
values | Type stringclasses 2
values | label float64 0 1 ⌀ | LF_score float64 -13.7 0 ⌀ | GN_score float64 -16.23 34.6 ⌀ | DD_score float64 -7.55 1.09 ⌀ | RMSD_Energy float64 -30.15 99 ⌀ | __index_level_0__ int64 82.6k 194k ⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1ccc(OC)c(C[NH+]2CCCn3cccc3[C@H]2c2ccccc2)c1 | C36347924_decoy | MK14 | Decoy | 0 | -6.02434 | -4.69 | -2.3 | -2.950009 | 161,097 |
COc1cc(/C=N/Nc2nnc(SCC(=O)C3C4CC5CC(C4)CC3C5)n2N)cc(OC)c1OC | C20827174_decoy | MK14 | Decoy | 0 | -7.5302 | -6.51 | -2.59 | -4.555751 | 180,091 |
Cc1cc(C[NH2+][C@H](C)c2cnn(-c3cccc4ccccc34)c2C)[nH]n1 | C12300383_decoy | MK14 | Decoy | 0 | -8.64695 | -5.13 | -1.92 | -4.10557 | 175,183 |
Cc1noc2c1N=C(c1ccccc1)C[C@H](c1ccccc1)C2 | C06483998_decoy | MK14 | Decoy | 0 | -5.85052 | -4.53 | -0.91 | -2.569025 | 187,584 |
c1ccc(CCC[NH+]2CCN(c3nc(SCc4ccccc4)nc4sc5c(c34)CCCC5)CC2)cc1 | C34756240_decoy | MK14 | Decoy | 0 | -9.99036 | -6.19 | -3.32 | -5.348033 | 172,547 |
CC1CCC2(CC1)NC(=O)N(CC(=O)NC(c1ccccc1)c1ccccc1)C2=O | C03458042_decoy | MK14 | Decoy | 0 | -5.62223 | -6.33 | -1.78 | -4.286597 | 177,122 |
C[NH+](C)Cc1ccccc1CNC(=O)NNC(=O)COc1ccccc1F | C54398690_decoy | MK14 | Decoy | 0 | -7.29458 | -5.69 | -3.17 | -3.873778 | 189,044 |
Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@H](c1cccn1C)[NH+]1CCCC1 | C11898336_decoy | MK14 | Decoy | 0 | -8.29649 | -5.89 | -1.72 | -6.964027 | 158,326 |
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH+]c4ccccc4n2[C@H]3c2c[nH]c3ccccc23)cc1OC | C22748735_decoy | MK14 | Decoy | 0 | -5.97441 | -5.49 | -2.95 | -2.994043 | 159,286 |
CCCCCCC(=O)N1C[C@H](C(=O)N[C@@H]2C[NH+]3CCC2CC3)C2(CC[NH2+]CC2)C1 | C39663173_decoy | MK14 | Decoy | 0 | -7.28019 | -6.96 | -4.48 | -3.786234 | 160,197 |
CCCCn1c(SCC(=O)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)nc2sc(C)c(C)c2c1=O | C22060385_decoy | MK14 | Decoy | 0 | -8.97476 | -6.06 | -2.31 | -5.409175 | 182,095 |
O=c1cc(CSc2nc3ccccc3c(=O)n2C2CCCC2)c2ccc(O)cc2o1 | C20884323_decoy | MK14 | Decoy | 0 | -5.63081 | -6.22 | -4.41 | -4.085498 | 167,844 |
C=CCN1C(SCC2[NH+]=c3ccccc3=[NH+]2)=NN[C@H]1c1ccncc1 | C63596516_decoy | CXCR4 | Decoy | 0 | -8.14624 | -8.02 | -2.04 | -3.731406 | 85,171 |
NC(=O)Nc1ccc(NC(=O)[C@H]2CCN(c3ccc(F)c(F)c3)C2=O)cc1 | C53234680_decoy | MK14 | Decoy | 0 | -8.02025 | -7.24 | -2.18 | -4.481737 | 182,451 |
Cc1ccccc1NCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S | C03102879_decoy | MK14 | Decoy | 0 | -7.9814 | -7.53 | -1.9 | -6.811005 | 185,223 |
C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C1=O | C25877133_decoy | MK14 | Decoy | 0 | -7.49905 | -5.44 | -2.45 | -4.348165 | 163,896 |
COc1cc(C[NH+]2CC[C@@H](N3CC[NH+](C)CC3)[C@H](O)C2)cc(Cl)c1O | C20233185_decoy | CXCR4 | Decoy | 0 | -9.32648 | -8.75 | -2.54 | -8.006402 | 83,691 |
Cc1ccc2c(c1)=C(CCNC(=O)CCC(=O)N1CCS[C@H]3[C@H]1[C@H](C)NN3c1ccccc1)C[NH+]=2 | C63666772_decoy | MK14 | Decoy | 0 | -8.19874 | -4.27 | -2.32 | -3.684542 | 168,312 |
O[C@@H](C[NH2+]CCc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1cccnc1 | C28958888_decoy | MK14 | Decoy | 0 | -8.82731 | -5.41 | -2.91 | -4.107569 | 157,782 |
CN(C)c1ccc([C@@H](CNC(=O)CC2CCCC2)C2=c3ccccc3=[NH+]C2)cc1 | C63830731_decoy | MK14 | Decoy | 0 | -6.4683 | -5.17 | -2.71 | -3.537468 | 187,670 |
Cc1cc(Br)ccc1NC[C@@H](O)c1ccc2c(c1)OCO2 | C37875640_decoy | MK14 | Decoy | 0 | -8.25509 | -5.01 | -1.09 | -3.665384 | 159,354 |
CC(C)[C@@H](C)NC(=O)COc1ccc(Br)cc1C[C@H](C)[NH3+] | C49309164_decoy | MK14 | Decoy | 0 | -7.8495 | -6.64 | -3.81 | -3.808631 | 167,596 |
O=C(Nc1ccccc1)Nc1ccc(NC(=O)c2ccccc2SCc2cscn2)cc1 | C23182370_decoy | WEE1 | Decoy | 0 | -9.37174 | -5.57 | -4.52 | -5.40103 | 114,472 |
C[NH+](Cc1ccc(Br)cc1)[C@@H](C[NH3+])c1ccc(Br)o1 | C48881918_decoy | MK14 | Decoy | 0 | -9.04351 | -3.91 | -1.1 | -3.5964 | 157,836 |
Cc1cc(C(=O)N(NC(=O)C(O)(c2ccccc2)c2ccccc2)[C@H](c2ccccc2)c2ccco2)cs1 | C02208082_decoy | WEE1 | Decoy | 0 | -7.66699 | -4.98 | -2.48 | -5.893862 | 111,824 |
CC(C)c1cc(Br)ccc1OCC(=O)Nc1sc2c(c1C(N)=O)CC[C@@H](C)C2 | C01984261_decoy | MK14 | Decoy | 0 | -7.71015 | -4.96 | -1.22 | -3.679607 | 177,259 |
O=C(Cn1cnc2scc(-c3cccs3)c2c1=O)Nc1ccc(-c2cn3ccsc3n2)cc1 | C23244856_decoy | MK14 | Decoy | 0 | -7.1826 | -5.15 | -0.47 | -3.740174 | 168,046 |
CCN(CC)c1ccc([C@@H]2C(C#N)=C(N)N(c3ccc([N+](=O)[O-])cc3Cl)C3=C2C(=O)CCC3)cc1 | C15218665_decoy | MK14 | Decoy | 0 | -7.2221 | -4.62 | -1.29 | -3.270996 | 188,083 |
Cc1sc2nc(-c3ccc(Cn4cccn4)cc3)[nH]c(=O)c2c1C | C53843392_decoy | MK14 | Decoy | 0 | -6.50129 | -5.14 | -0.36 | -3.146443 | 167,758 |
O=S(=O)(c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)N1CCOCC1 | C02707807_decoy | MK14 | Decoy | 0 | -8.95336 | -5.77 | -2.32 | -4.134754 | 189,827 |
C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)[C@]2(C)Cn3c(cc4ccccc43)C(=O)N2Cc2cccs2)C1 | C37443823_decoy | MK14 | Decoy | 0 | -6.91428 | -5.85 | -1.63 | -3.590293 | 191,845 |
CC(C)[C@H]1CC[C@@H](C)[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1=O | C05160380_decoy | MK14 | Decoy | 0 | -3.4712 | -2.02 | -3.12 | -1.543282 | 171,073 |
CC(C)[NH+](CCN1C(=O)c2ccccc2N[C@H]1SCc1nc2ccc(Cl)cc2c(=O)[nH]1)C(C)C | C39462481_decoy | MK14 | Decoy | 0 | -6.91105 | -5.47 | -1.06 | -3.666117 | 190,087 |
Cc1ccc(N2C(=O)/C(=C\C3[NH+]=c4ccccc4=[NH+]3)SC2=S)cc1C | C39156564_decoy | CXCR4 | Decoy | 0 | -8.72927 | -9.62 | -2.5 | -7.217613 | 83,598 |
CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1F | C60496342_decoy | MK14 | Decoy | 0 | -7.5924 | -4.47 | -1.7 | -4.044461 | 166,305 |
CCc1ccc([C@@H]2NCCc3c2sc2ncnn32)cc1 | C28428960_decoy | MK14 | Decoy | 0 | -6.79692 | -4.47 | -1.2 | -2.876692 | 170,635 |
O=C(C[C@@H](c1ccccc1)c1ccccc1O)NC[C@@H]1OCCc2ccccc21 | C00892581_decoy | MK14 | Decoy | 0 | -8.44599 | -4.53 | -4.69 | -3.80789 | 178,873 |
CCCCOC(=O)C1=C(N)N2C(=O)[C@H](C)SC2=C(C(=O)OCC)[C@@H]1c1ccc(Cl)cc1Cl | C03624575_decoy | MK14 | Decoy | 0 | -7.10107 | -5.98 | -1.79 | -4.845577 | 186,126 |
CCCN(C(=O)/C(=C/c1ccccc1)c1ccccc1)[C@H](C(=O)NC(C)(C)C)c1ccc(O)c(OC)c1 | C36559880_decoy | MK14 | Decoy | 0 | -5.06834 | -5.47 | -2.3 | -3.256717 | 175,954 |
COc1cc([C@H]2C(C#N)=C(N)O[C@H]3N=NC(C)=C23)cc(Br)c1OCc1cccc(F)c1 | C39962536_decoy | WEE1 | Decoy | 0 | -9.31906 | -6.07 | -2.26 | -5.358121 | 115,891 |
O=C(NC[C@@H]1CCCO1)c1ccccc1NS(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 | C09203148_decoy | MK14 | Decoy | 0 | -8.21326 | -5.38 | -2.08 | -4.59071 | 164,174 |
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NC(=O)Nc4cc(OC)cc(OC)c4)c(=O)n2C3)cc1 | C04236425_decoy | WEE1 | Decoy | 0 | -7.4013 | -7.92 | -2.17 | -5.826939 | 114,204 |
Nc1c(-c2nc(-c3ccc4c(c3)OCO4)cs2)nnn1-c1cc(C(F)(F)F)ccc1Cl | C64948721_decoy | WEE1 | Decoy | 0 | -9.43179 | -8.9 | -1.06 | -6.71238 | 112,953 |
O=C(c1cccc(Br)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 | C15692928_decoy | MK14 | Decoy | 0 | -8.50146 | -5.19 | -0.81 | -3.743059 | 189,336 |
C[C@H]([NH2+]Cc1c[nH]nc1C(C)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1 | C67220426_decoy | MK14 | Decoy | 0 | -8.18019 | -6.36 | -1.75 | -5.723682 | 188,920 |
CNC(=O)NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(C)cc1 | C05736328_decoy | WEE1 | Decoy | 0 | -7.8273 | -8.7 | -2.82 | -8.451695 | 113,524 |
N/C(=N/O)C1(C(=O)N2CCO[C@H]3CCCC[C@@H]32)CCCC1 | C44792805_decoy | WEE1 | Decoy | 0 | -7.49047 | -8.63 | -0.99 | -9.134622 | 112,579 |
CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc(C)c(C)c2c1=O | C02368859_decoy | MK14 | Decoy | 0 | -9.46003 | -5.12 | -2.84 | -5.112832 | 162,173 |
COc1ccc(C2[NH+](Cc3ccccc3O)CC[NH+]2Cc2ccccc2O)cc1 | C19326854_decoy | MK14 | Decoy | 0 | -5.89403 | -5.7 | -1.91 | -3.704968 | 157,838 |
O=C(CSc1nnc(NC(=O)c2ccccc2Br)s1)Nc1ccc2c(c1)oc1ccccc12 | C08443508_decoy | MK14 | Decoy | 0 | -8.72979 | -7.3 | -1.41 | -5.015409 | 162,126 |
C[C@@H](OC(=O)c1ccc2c(c1)NC(=O)CS2)C(=O)Nc1ccc([N+](=O)[O-])cc1 | C09074883_decoy | MK14 | Decoy | 0 | -7.30383 | -5.53 | -1.81 | -5.213801 | 191,582 |
Cc1[nH]c2ccccc2c1CCNC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2)C1 | C67082683_decoy | MK14 | Decoy | 0 | -8.50415 | -5.93 | -2.31 | -4.240424 | 177,719 |
Nn1c(N/N=C/c2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(Br)cc1 | C20528278_decoy | WEE1 | Decoy | 0 | -9.31662 | -8.46 | -2.07 | -11.623478 | 111,325 |
O=C([O-])c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc(F)cc3)/C(=N/c3ccc(F)cc3)S2)cc1 | C58944018_decoy | WEE1 | Decoy | 0 | -7.76504 | -5.11 | -1.72 | -4.872881 | 116,746 |
Cc1cc(C(=O)N[C@H](C)c2cccc(NC(=O)c3ccccc3)c2)c2nc3n(c2n1)CCCCC3 | C46757757_decoy | WEE1 | Decoy | 0 | -9.30411 | -6.53 | -2.38 | -5.87239 | 113,691 |
C[C@H](c1ccccc1)[C@H](C(=O)NC1CCCCC1)N(C)C(=O)C(O)(c1ccccc1)c1ccccc1 | C36534616_decoy | WEE1 | Decoy | 0 | -8.99945 | -4.72 | -3.6 | -4.351078 | 116,035 |
CCC[C@@H](c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O | C13499428_decoy | MK14 | Decoy | 0 | -7.73382 | -5.59 | -2.15 | -3.847185 | 166,360 |
CCc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(C(=O)c2ccco2)CC1 | C19961825_decoy | MK14 | Decoy | 0 | -8.21931 | -5.89 | -2.4 | -4.48219 | 183,083 |
C/C=C/C=C/C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 | C15355746_decoy | MK14 | Decoy | 0 | -6.74115 | -4.43 | -4.57 | -3.276096 | 166,278 |
CCCCOc1cccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2cc(OC)ccc2OC)c1 | C38659914_decoy | MK14 | Decoy | 0 | -6.7328 | -7.52 | -1.77 | -4.591371 | 186,938 |
Cc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccc(I)cc3)o2)c([N+](=O)[O-])c1 | C04108737_decoy | MK14 | Decoy | 0 | -7.91174 | -5.09 | -1.52 | -4.210585 | 188,023 |
COc1cc(C(N)=S)cc(Cl)c1OCCOc1ccc(C)c(C)c1 | C11861447_decoy | MK14 | Decoy | 0 | -7.31786 | -6.68 | -2.27 | -6.143982 | 178,135 |
Cc1ccc(CN(C(=O)C(O)(c2ccccc2)c2ccccc2)[C@H](C(=O)NC(C)(C)C)c2ccccc2O)o1 | C36599008_decoy | WEE1 | Decoy | 0 | -7.21547 | -3.5 | -4.05 | -4.873128 | 113,880 |
O=C(CNc1ccc(I)cc1)N/N=C/C1=c2ccccc2=[NH+]C1 | C39188288_decoy | MK14 | Decoy | 0 | -7.88826 | -4.81 | -1.46 | -3.586419 | 171,897 |
Cn1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1C(N)=O | C22023832_decoy | WEE1 | Decoy | 0 | -10.0341 | -7.38 | -1.16 | -7.187398 | 114,235 |
[H]/N=C1C(=C\c2ccc(OCCOc3cc(C)cc(C)c3)cc2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1 | C20208339_decoy | MK14 | Decoy | 0 | -9.46969 | -6.03 | -2.71 | -5.766601 | 170,170 |
CC[C@H](Oc1ccc(C)cc1)C(=O)NNC(=O)COc1c(C)cc(Br)cc1Br | C14013896_decoy | MK14 | Decoy | 0 | -9.33741 | -5.24 | -3.24 | -4.364914 | 183,686 |
Cc1nc(NC(=O)COc2ccc(Cl)cc2)sc1Cc1ccc(S(N)(=O)=O)cc1 | C36639491_decoy | MK14 | Decoy | 0 | -9.69335 | -5.35 | -3.02 | -5.299204 | 161,810 |
CCC(=O)NCCc1c(/C=C2/C(=O)NC(=S)N([C@@H](C)CC)C2=O)[nH]c2ccccc12 | C09281262_decoy | MK14 | Decoy | 0 | -5.78436 | -6.26 | -3.03 | -3.626987 | 192,178 |
NC(=O)c1cc(C2=Nn3c(nc4scc(-c5ccccc5)c4c3=O)SC2)ccc1O | C12777445_decoy | MK14 | Decoy | 0 | -7.95018 | -8.95 | -3.53 | -5.8151 | 166,713 |
c1ccc(-c2noc(CCC3[NH+]=c4ccccc4=[NH+]3)n2)cc1 | C63279654_decoy | CXCR4 | Decoy | 0 | -7.38147 | -8.33 | -3.91 | -3.552605 | 83,871 |
CCc1ccc([C@@H]2C(C#N)=C(N)OC(CSc3nc(C)c(C)c(C)c3C#N)=C2C(=O)OC(C)C)cc1 | C08934633_decoy | MK14 | Decoy | 0 | -7.12153 | -5.05 | -1.92 | -3.587538 | 186,927 |
COc1ccc(Br)cc1[C@H](C[NH3+])[NH+](C)[C@H](C)CC(C)C | C42577562_decoy | CXCR4 | Decoy | 0 | -7.93609 | -6.95 | -2.37 | -9.32286 | 82,951 |
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CNc1ccc(SC(F)F)cc1 | C26796079_decoy | MK14 | Decoy | 0 | -6.53121 | -5.53 | -0.68 | -4.211136 | 186,862 |
CCCOc1ccc(/C=C/C(=O)c2ccc3c(c2)=[NH+]C(=O)[NH+]=3)cc1OC | C64181990_decoy | CXCR4 | Decoy | 0 | -7.9661 | -7.54 | -2.53 | -9.780961 | 83,829 |
Cc1c(Cl)cccc1-c1ccc(/C=N/N=C2\NC(=O)CS2)o1 | C12372479_decoy | MK14 | Decoy | 0 | -8.02296 | -4.81 | -0.7 | -3.580393 | 177,506 |
CC(=O)Nc1s/c(=[NH+]\c2ccccc2)n(C[C@H]2CCCO2)c1-c1ccccc1 | C19898755_decoy | MK14 | Decoy | 0 | -9.00206 | -5.13 | -3.33 | -4.227847 | 164,581 |
Cc1cc(C)cc(OCC(=O)N2C[C@H](C(N)=O)Oc3ccccc32)c1 | C29360180_decoy | MK14 | Decoy | 0 | -6.33284 | -7.61 | -1.23 | -3.933675 | 191,091 |
CCc1ccccc1NC(=O)CSc1nnc(-c2ccc(C)c(C)c2)n1C | C39761893_decoy | MK14 | Decoy | 0 | -8.0986 | -5.43 | -2.07 | -4.090865 | 190,853 |
Cc1ccccc1-c1c(C(F)(F)F)oc2c(C)c(O)c(C[NH+](C)C)cc2c1=O | C01158990_decoy | MK14 | Decoy | 0 | -8.41165 | -5.06 | -3.15 | -3.76937 | 164,424 |
C/C(=N/Nc1nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1 | C20157474_decoy | MK14 | Decoy | 0 | -5.8628 | -5.11 | -3.07 | -3.508731 | 166,391 |
O=C(NN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccccc1Cl | C09012726_decoy | MK14 | Decoy | 0 | -8.60406 | -7.23 | -3.2 | -4.144096 | 184,383 |
CN(C)c1cc(NCCc2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O | C06664852_decoy | MK14 | Decoy | 0 | -6.3687 | -5.79 | -1.14 | -3.316845 | 186,344 |
CC[C@@H](C)C(=O)N1C[C@@H](C(=O)NC(c2ccc(OC)cc2)c2ccc(OC)cc2)C2(CC[NH2+]CC2)C1 | C39676560_decoy | WEE1 | Decoy | 0 | -8.72624 | -9.45 | -1.98 | -8.830854 | 111,790 |
C/C(=N\NC(=O)C(c1ccccc1)c1ccccc1)c1ccc(NC(=O)c2ccc(Br)o2)cc1 | C08861302_decoy | MK14 | Decoy | 0 | -9.02126 | -5.28 | -1.56 | -4.850546 | 175,922 |
CC[NH2+][C@H](c1cccc(I)c1)c1ccc2[nH]c(=O)[nH]c2c1 | C35545825_decoy | MK14 | Decoy | 0 | -6.2585 | -4.54 | -1.96 | -3.033291 | 165,391 |
COC(=O)c1c(NC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccccc2)sc2c1CCCC2 | C19858033_decoy | WEE1 | Decoy | 0 | -9.17768 | -8.98 | -3.37 | -7.107709 | 116,928 |
CC[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NNC(=O)COc1ccc(Cl)cc1Br | C14768886_decoy | MK14 | Decoy | 0 | -9.21022 | -7.14 | -3.08 | -4.99819 | 164,486 |
CCOc1cc([C@H]2C(C#N)=C(N)OC3=NN=C(c4cc(OC)ccc4OC)[C@@H]32)cc(Br)c1O | C00987186_decoy2 | MK14 | Decoy | 0 | -5.55581 | -4.82 | null | -3.173275 | 162,269 |
C1=C(C[NH2+]C[C@@H](c2ccccn2)N2CCOCC2)[C@H](c2cccc3ccccc23)[NH+]=N1 | C39460927_decoy | MK14 | Decoy | 0 | -6.88617 | -5.63 | -2 | -4.786557 | 161,690 |
C=CCn1c(CNc2ccc(I)cc2)nnc1S[C@@H](C)C(=O)N/N=C(\C)CC | C59914693_decoy | MK14 | Decoy | 0 | -8.2706 | -5.9 | -2.29 | -5.538168 | 184,020 |
Cc1ccn2c(NC(C)(C)C)c(-c3cccc(OS(=O)(=O)c4ccc(Br)cc4)c3)[nH+]c2c1 | C04157270_decoy | MK14 | Decoy | 0 | -7.61305 | -5.38 | -2.98 | -3.643111 | 173,237 |
COc1c(C)cc(Br)cc1C(=O)NC(=S)N[C@H](C)C12CC3CC(CC(C3)C1)C2 | C09142378_decoy | MK14 | Decoy | 0 | -7.75659 | -5.89 | -3.45 | -3.957062 | 164,777 |
Clc1ccc(-c2n[nH]cc2C[NH2+]Cc2ccc(N3CCOCC3)cc2)cc1 | C67222153_decoy | MK14 | Decoy | 0 | -7.17769 | -7.85 | -1.71 | -6.529405 | 169,469 |
COc1cc(C)c(Cl)c(C)c1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12 | C01424307_decoy | MK14 | Decoy | 0 | -5.95981 | -5.12 | -1.89 | -3.244753 | 183,675 |
C[C@@H]1CCc2c(sc3nc([C@H](C)[NH+](C)Cc4ccc(Br)cc4)[nH]c(=O)c23)C1 | C23819536_decoy | MK14 | Decoy | 0 | -8.34504 | -4.81 | -1.94 | -3.662838 | 170,894 |
CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1cccc(O)c1 | C16937133_decoy | MK14 | Decoy | 0 | -7.96802 | -7.05 | -1.96 | -6.179845 | 188,692 |
Cc1ccc(Nc2nc(C)c(CCSCC(C)C)c(=O)[nH]2)cc1 | C16854565_decoy | MK14 | Decoy | 0 | -8.04396 | -4.51 | -2.78 | -4.160648 | 188,233 |
COc1ccc([C@@H]2Nc3c(O)cccc3[C@H]3C=CC[C@H]32)cc1OC | C14479281_decoy | MK14 | Decoy | 0 | -6.18218 | -5.14 | -0.06 | -2.972368 | 184,179 |
CC1(C)Cc2c(sc(NC(=O)c3c(F)cccc3F)c2C#N)C(C)(C)[NH2+]1 | C04281269_decoy | MK14 | Decoy | 0 | -9.00764 | -8.13 | -0.03 | -14.910647 | 173,623 |
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