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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
CCn1cc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2cc(C)c(C)cc2O3)c2ccccc21 | C19524757_decoy | MK14 | Decoy | 0 | -7.75729 | -5.39 | -2.51 | -3.440068 | 160,881 |
CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 | C06077658_decoy | MK14 | Decoy | 0 | -6.78713 | -5.43 | -4.47 | -3.523666 | 162,425 |
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)[C@H]1Cc2cc(Cl)ccc2O1 | C35392652_decoy | MK14 | Decoy | 0 | -8.0746 | -7.25 | -2.38 | -5.074251 | 191,694 |
C[NH+]1CCN([C@@H](CNc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)c2cccs2)CC1 | C22917274_decoy | WEE1 | Decoy | 0 | -11.4251 | -5.66 | -2.86 | -7.001206 | 116,167 |
C=CCOc1c(Br)cc(Br)cc1/C=C(\C#N)C1[NH+]=c2ccccc2=[NH+]1 | C39702208_decoy | MK14 | Decoy | 0 | -7.31193 | -4.84 | -0.83 | -3.581667 | 158,137 |
Cc1nc([C@H]2N[C@@H](C)[C@H]3CN(C[C@@H]4C=NN=C4C4CCCCC4)CC[NH+]23)cs1 | C39337791_decoy | MK14 | Decoy | 0 | -7.94786 | -5.01 | -2.72 | -3.430888 | 158,263 |
COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1OC | C13632786_decoy | WEE1 | Decoy | 0 | -10.3167 | -9.76 | -2.25 | -8.015707 | 113,715 |
Cc1cc(Oc2c(C(F)(F)F)oc3c(CN4C[C@@H](C)O[C@H](C)C4)c(O)ccc3c2=O)cc(C)c1Cl | C19793139_decoy | MK14 | Decoy | 0 | -7.44315 | -6.61 | -1.7 | -3.847432 | 172,938 |
Cc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(Cc2cccs2)C(=O)c2ccc(-c3ccccc3)[nH]2)o1 | C00885838_decoy | MK14 | Decoy | 0 | -6.77638 | -4.57 | -2.59 | -3.447912 | 180,037 |
Cc1nc(NC(=O)C2=Cc3ccccc3OC=C2)sc1Cc1ccc(Cl)cc1 | C36639732_decoy | MK14 | Decoy | 0 | -9.46339 | -5.45 | -2.94 | -4.364522 | 163,659 |
CN1CCCc2cc([C@@H](CNC(=O)Nc3cccs3)[NH+]3CCCC3)ccc21 | C36705358_decoy | MK14 | Decoy | 0 | -7.2355 | -4.95 | -2.49 | -3.549265 | 158,502 |
CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]2[C@H](OC(=O)c2ccc(O)cc2)C1 | C14956386_decoy | MK14 | Decoy | 0 | -6.39701 | -5.76 | -2.9 | -3.603407 | 169,295 |
C[C@@H](NC(=O)[C@H]1CN(C(=O)C2CCC2)CC12CC[NH2+]CC2)C(C)(C)C | C39684442_decoy | MK14 | Decoy | 0 | -6.11713 | -4 | -1.67 | -2.877399 | 175,150 |
CCOc1cc([C@@H](C[NH3+])N2C[C@@H](C)O[C@H](C)C2)cc(Cl)c1O | C36112800_decoy | MK14 | Decoy | 0 | -6.6414 | -5.1 | -1.27 | -3.409001 | 159,680 |
NNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3 | C51151381_decoy | WEE1 | Decoy | 0 | -9.11304 | -8.82 | -0.49 | -7.551353 | 112,681 |
Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@@H](c2c(O)ccc4ccccc24)N3)c1 | C20751744_decoy | WEE1 | Decoy | 0 | -9.10117 | -11.03 | -2.52 | -8.212563 | 115,330 |
CCOC(=O)c1nc(NCCC2=c3cc(C)ccc3=[NH+]C2)c2c(-c3ccc(Cl)cc3)noc2n1 | C64539586_decoy | MK14 | Decoy | 0 | -8.96453 | -6.6 | -1.98 | -5.67764 | 190,220 |
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC(=O)c2ccco2)c(OC)c1 | C00913316_decoy | MK14 | Decoy | 0 | -5.16156 | -5.87 | -1.94 | -3.469782 | 191,595 |
C[C@H](Sc1ncc(-c2ccc(Br)cc2)[nH]1)C(=O)NC(=O)NC(C)(C)C | C18597318_decoy | WEE1 | Decoy | 0 | -8.53002 | -8.11 | -3.33 | -9.416061 | 115,271 |
NC(=O)[C@@H]([NH2+]C[C@H]1CCCO1)c1cc(Br)c2c(c1)OCO2 | C37943258_decoy | MK14 | Decoy | 0 | -6.51195 | -3.96 | -1.92 | -3.002689 | 160,239 |
CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2[O-])cc1 | C08672808_decoy | MK14 | Decoy | 0 | -6.22884 | -4.82 | -2.04 | -3.803386 | 174,646 |
CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccccc2)c(Br)c1 | C12489367_decoy | MK14 | Decoy | 0 | -7.42551 | -6.52 | -3.61 | -4.231536 | 160,727 |
CC1=C2[C@@H](c3ccccc3OCc3ccc(Cl)cc3)C(C#N)=C(N)O[C@@H]2N=N1 | C38903698_decoy | MK14 | Decoy | 0 | -6.0552 | -5.05 | -0.93 | -2.959643 | 192,550 |
CN(C)c1ccc([C@@H](CNC(=O)C(=O)NC(C)(C)C)[NH+]2CCc3ccccc3C2)cc1 | C05350446_decoy | MK14 | Decoy | 0 | -6.50388 | -5.33 | -3.51 | -3.518607 | 192,474 |
Cc1cc(C)cc(NC(=O)CSc2nn3c(SCC(=O)Nc4cc(C)cc(C)c4)nnc3s2)c1 | C58825026_decoy | MK14 | Decoy | 0 | -9.22973 | -4.32 | -2.96 | -4.922785 | 176,112 |
COc1cccc(C[NH+](Cc2ccc(C(O)(c3cccc(F)c3)c3cccc(F)c3)o2)C(C)C)c1OC | C36202368_decoy | MK14 | Decoy | 0 | -6.32729 | -5.84 | -4.26 | -3.730394 | 161,549 |
COc1ccc(OC)c([C@@H]2CCCN2C(=O)N[C@@H](c2ccccc2)C2CC2)c1 | C58467221_decoy | MK14 | Decoy | 0 | -5.56168 | -6.08 | -2.47 | -3.447682 | 190,866 |
O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[NH+]1CCOCC1)c1ccc(C(F)(F)F)cc1 | C08635544_decoy | CXCR4 | Decoy | 0 | -7.75682 | -6.75 | -2.39 | -5.562007 | 85,137 |
CCN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2cc(Br)ccc21 | C16733293_decoy | MK14 | Decoy | 0 | -6.88438 | -4.89 | -4.38 | -3.087902 | 189,240 |
CCOc1cccc([C@H]2CC(c3ccc(Cl)cc3)=N[C@H](c3ccc(C)cc3C)[NH2+]2)c1O | C09542403_decoy | MK14 | Decoy | 0 | -6.92029 | -5.37 | -2.3 | -3.388057 | 167,086 |
O=C(OCc1ccc(Br)cc1)c1ccccc1[N-]S(=O)(=O)c1ccc(O)c([N+](=O)[O-])c1 | C15981630_decoy | MK14 | Decoy | 0 | -6.89314 | -5.3 | -2.83 | -3.733597 | 186,188 |
C[C@H]1[NH+]=c2c(Cl)c(Cl)ccc2=C1CCN1C(=O)OC(C)(C)[C@@]1(C)O | C63521466_decoy | MK14 | Decoy | 0 | -5.9783 | -6.03 | -2.47 | -3.131178 | 166,008 |
Cc1c(O[C@H](C)C(=O)NC[C@@H](O)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12 | C08790881_decoy | MK14 | Decoy | 0 | -9.32746 | -9.38 | -2.1 | -11.086168 | 178,377 |
Cc1cc(NC(=O)NC(=O)c2ccccc2NC(=O)[C@H](C)[NH3+])ccc1Oc1ncc(Br)cn1 | C17219391_decoy | CXCR4 | Decoy | 0 | -10.857 | -7.47 | -3.39 | -4.449821 | 84,808 |
CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@H]1N(O)C(=O)Nc1ccccc1 | C13638819_decoy | MK14 | Decoy | 0 | -7.60668 | -5.05 | -3.75 | -4.538353 | 190,019 |
CCOc1ccccc1N[C@H]1[NH+]=c2ccccc2=N/C1=N\S(=O)(=O)c1cc(Cl)ccc1Cl | C38984083_decoy | MK14 | Decoy | 0 | -5.86641 | -5.97 | -3.82 | -3.156287 | 162,621 |
CC(=O)N[C@H](Cc1ccccc1F)C(=O)NC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1 | C13565634_decoy | WEE1 | Decoy | 0 | -8.13813 | -8.96 | -3.4 | -6.749004 | 114,021 |
C=C1NC(=O)N[C@H](c2ccc(C(C)(C)C)cc2)[C@H]1C(=O)Nc1ccccc1C(F)(F)F | C03284622_decoy | MK14 | Decoy | 0 | -5.60028 | -4.67 | -4.17 | -2.976709 | 176,313 |
CCOc1ccc(OCC)c(N2C(=O)N=C([O-])/C(=C\c3ccc(Sc4nc5ccccc5[nH]4)o3)C2=O)c1 | C59104104_decoy | MK14 | Decoy | 0 | -8.17781 | -6.61 | -2.1 | -5.439196 | 186,217 |
COc1ccc2nc(N(C[C@H]3CCCO3)C(=O)[C@H]3CCCCN3S(=O)(=O)c3cccs3)sc2c1 | C10786371_decoy | MK14 | Decoy | 0 | -7.42422 | -4.35 | -4.11 | -3.434051 | 189,281 |
Cc1nc2sc([C@H](c3ccc(F)cc3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1 | C23157545_decoy | MK14 | Decoy | 0 | -7.07584 | -5.57 | -2.52 | -3.163669 | 189,943 |
O=C(CN1CCN(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)CC1)Nc1ccccc1-c1ccccc1 | C40149530_decoy | MK14 | Decoy | 0 | -7.02589 | -6.81 | -3.71 | -3.622151 | 193,061 |
Cc1ccc(N[C@@H](NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(Cl)(Cl)Cl)c(C)c1 | C01787051_decoy | MK14 | Decoy | 0 | -7.8475 | -5.17 | -3.84 | -4.263892 | 163,072 |
CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC(=O)C(=O)N[C@@H]1CCCC[C@H]1NC(=O)OC(C)(C)C | C06006437_decoy | MK14 | Decoy | 0 | -6.47701 | -4.45 | -4.35 | -3.723738 | 181,024 |
O=C(Nc1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Br)s1 | C59102460_decoy | MK14 | Decoy | 0 | -4.98465 | -4.38 | -2.2 | -2.658859 | 165,516 |
N#CC1=C(N)OC2=NN=C(c3ccc(Cl)cc3)[C@@H]2[C@H]1c1ccc(OCc2ccccc2)cc1 | C00623033_decoy | MK14 | Decoy | 0 | -6.084 | -6.35 | -0.43 | -3.486634 | 173,418 |
C[C@H](CCc1ccccc1)NC(=O)[C@@H]1N[C@H](CC2=c3ccccc3=[NH+]C2)NO1 | C63295356_decoy | CXCR4 | Decoy | 0 | -8.1321 | -8.95 | -1.46 | -7.161043 | 84,878 |
COc1ccc2[nH]c(=O)c(CNc3ccc([NH+]4C[C@H](C)C[C@H](C)C4)cc3)cc2c1 | C57718371_decoy | MK14 | Decoy | 0 | -8.79454 | -5.91 | -2.03 | -4.162682 | 168,503 |
NS(=O)(=O)Cc1ccc(C[NH2+][C@@H](C(=O)N2CCCC2)c2ccccc2)cc1 | C32851177_decoy | MK14 | Decoy | 0 | -8.44621 | -6.1 | -3 | -4.956212 | 169,936 |
N#C[C@@H]1C2=C(CCCC2)S[C@@H]1NC(=O)CS[C@H]1N=NC(N/N=C/c2ccc(Cl)cc2)=[NH+]1 | C39439797_decoy | MK14 | Decoy | 0 | -10.833 | -5.49 | -1.85 | -5.151552 | 176,843 |
NC(=O)Cn1c(C[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)nc2ccccc2c1=O | C09594131_decoy | MK14 | Decoy | 0 | -8.05409 | -5.44 | -3.51 | -4.009131 | 183,074 |
CCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5ccccc5c4Cl)ccc32)cc1 | C38687486_decoy | MK14 | Decoy | 0 | -9.30381 | -5.69 | -1.84 | -5.138646 | 180,501 |
Cc1cc(C)cc(C[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1 | C04644556_decoy | MK14 | Decoy | 0 | -6.65782 | -5.12 | -2.8 | -3.60897 | 171,763 |
CCc1ccccc1N1C[C@@H](C2[NH+]=c3ccccc3=[NH+]2)CC1=O | C63838975_decoy | CXCR4 | Decoy | 0 | -7.48714 | -9.04 | -0.95 | -7.508018 | 83,879 |
CN(Cc1cccc(Cl)c1)Cc1cc(=O)oc2ccc3ccccc3c12 | C58167075_decoy | MK14 | Decoy | 0 | -6.23907 | -5.67 | -1.92 | -3.227153 | 173,966 |
CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(SC)cc1 | C19892682_decoy | MK14 | Decoy | 0 | -7.78949 | -4.27 | -2.87 | -3.651767 | 180,526 |
Clc1ccccc1C[NH+]1CCN(c2nc(SCc3ccccc3)nc3sc4c(c23)CCCC4)CC1 | C34756230_decoy | MK14 | Decoy | 0 | -8.24435 | -5.04 | -1.74 | -3.767202 | 172,546 |
COc1c(Br)cc(Br)cc1C[NH2+][C@H](C)CC[NH+](C)C | C49554042_decoy | CXCR4 | Decoy | 0 | -8.95645 | -5.8 | -2.54 | -7.962978 | 85,306 |
Cc1ccc(C(=O)[C@H]2[C@@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@]23C(=O)Nc2ccccc23)cc1 | C35807479_decoy | MK14 | Decoy | 0 | -6.08695 | -7.68 | -3.35 | -3.061966 | 172,644 |
COc1cccc([C@H]2[C@@H]3C[C@@H](C(C)(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1O | C04115287_decoy | MK14 | Decoy | 0 | -4.91825 | -4.99 | 0.39 | -2.451973 | 165,433 |
C[C@H](C[NH2+]Cc1cn(C)nc1-c1cc2ccccc2o1)Cn1cc[nH+]c1 | C67500397_decoy | CXCR4 | Decoy | 0 | -8.31946 | -7.15 | -1.83 | -8.591173 | 85,186 |
Cc1ccccc1C[C@]1(CO)CCC[NH+](C[C@@H]2C=NN=C2c2ccc(Cl)cc2)C1 | C39541211_decoy | MK14 | Decoy | 0 | -7.1712 | -5.7 | -2.37 | -3.697076 | 187,652 |
Cc1cc(-n2c(C)cc(/C=N/c3cccc([N+](=O)[O-])c3)c2C)ccc1I | C09311169_decoy | MK14 | Decoy | 0 | -7.33595 | -5.1 | -1.56 | -3.450406 | 174,778 |
CCC(CC)C[NH2+]CCC1=c2cc(OC(F)(F)F)ccc2=[NH+][C@@H]1C | C63514317_decoy | CXCR4 | Decoy | 0 | -7.63238 | -7.69 | -1.11 | -7.033743 | 83,824 |
Cc1ccc(S(=O)(=O)N(CCC/[NH+]=c2\cc(O)oc3ccccc23)Cc2ccccc2)cc1 | C22473243_decoy | MK14 | Decoy | 0 | -7.10268 | -5.47 | -4.77 | -4.519303 | 180,745 |
Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=Cc4ccccc4N2[C@H]3C(=O)c2ccccc2)cc1 | C16037547_decoy | MK14 | Decoy | 0 | -8.72827 | -6.3 | -2.05 | -4.182066 | 185,041 |
C[NH+]1C[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)c2ccncc2)[C@]12C(=O)Nc1c(C(F)(F)F)cccc12 | C09043201_decoy | MK14 | Decoy | 0 | -5.51469 | -5.63 | -1.54 | -3.098157 | 172,627 |
COc1ccccc1CN(C(=S)Nc1ccc(C(C)=O)cc1)C1CC(C)(C)[NH2+]C(C)(C)C1 | C59169078_decoy | WEE1 | Decoy | 0 | -7.79564 | -6.89 | -2.88 | -6.102532 | 114,548 |
CN(C)S(=O)(=O)c1ccc(CNS(=O)(=O)c2cccc(Br)c2)s1 | C10678689_decoy | MK14 | Decoy | 0 | -9.2782 | -4.26 | -0.9 | -4.044347 | 174,930 |
CC[C@@H](C)c1ccccc1OCC(=O)NNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1 | C13980493_decoy | MK14 | Decoy | 0 | -6.91288 | -8 | -3 | -7.475803 | 160,733 |
N#Cc1ccc(OS(=O)(=O)c2ccccc2Br)c([N+](=O)[O-])c1 | C65886374_decoy | MK14 | Decoy | 0 | -7.12565 | -7.11 | -0.95 | -7.305956 | 171,815 |
COc1c(Br)cc(C[NH2+]CC(C)C)cc1Br | C20927238_decoy | MK14 | Decoy | 0 | -5.65416 | -3.49 | -1.81 | -2.537425 | 171,123 |
N#C[C@H](c1cccc([N+](=O)[O-])c1)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1 | C12342299_decoy | MK14 | Decoy | 0 | -5.66134 | -5.4 | 0.06 | -3.154068 | 193,242 |
O=C(Nc1cccc2ccccc12)c1ccccc1NC(=O)[C@@H]1CC=CC[C@H]1C(=O)[O-] | C00627372_decoy | WEE1 | Decoy | 0 | -7.58024 | -11.49 | -1.95 | -10.049719 | 113,454 |
O=C(Nc1ccccc1F)[C@@H]1[C@H]2C(=O)N(Cc3cccs3)[C@H](C(=O)NCc3ccccc3)[C@]23C=C[C@H]1O3 | C01380905_decoy | WEE1 | Decoy | 0 | -8.85019 | -6.63 | -4.02 | -6.128058 | 116,311 |
COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)[C@@]1(C)CC1(Cl)Cl | C04999187_decoy | MK14 | Decoy | 0 | -8.55285 | -4.13 | -2.02 | -4.344927 | 184,277 |
CC(=O)N/C(=C/c1ccccc1)C(=O)NCc1ccc(N2CCC(C)CC2)[nH+]c1 | C61900158_decoy | WEE1 | Decoy | 0 | -7.89923 | -8.1 | -2.68 | -6.814791 | 111,133 |
N#C/C(=C\c1ccc(OCc2ccc(Br)cc2)cc1)C1[NH+]=c2ccccc2=[NH+]1 | C38737943_decoy | MK14 | Decoy | 0 | -7.33487 | -6.09 | -0.98 | -4.560976 | 160,087 |
COC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)sc2c1CC[NH+](C(C)C)C2 | C03007119_decoy | WEE1 | Decoy | 0 | -10.8441 | -9.28 | -2.87 | -12.892488 | 111,955 |
COc1cc(C)ccc1O[C@@H](c1ccc(C)o1)[C@H](C)[NH3+] | C43366250_decoy | CXCR4 | Decoy | 0 | -6.45659 | -7.13 | -3.36 | -7.184825 | 85,416 |
CCC[C@H](c1nnnn1Cc1ccco1)[NH+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C1CCCCC1 | C13499611_decoy | MK14 | Decoy | 0 | -7.2267 | -5.43 | -2.92 | -3.618762 | 162,581 |
CC(C)(C)c1cc(O)c2o/c(=[NH+]\c3ccc(F)cc3)c(C(N)=S)cc2c1 | C59171069_decoy | MK14 | Decoy | 0 | -9.37015 | -5.49 | -0.6 | -4.500146 | 165,418 |
CN(C)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(N)=O)cc2)cc1 | C32937358_decoy | MK14 | Decoy | 0 | -6.67419 | -4.69 | -4.19 | -4.053697 | 182,995 |
CC1CCN(c2ccc(NC(=S)NC(=O)c3ccc(-c4cc(Cl)cc(Cl)c4)o3)cc2)CC1 | C16609324_decoy | WEE1 | Decoy | 0 | -9.97073 | -6.81 | 0.05 | -6.191746 | 116,022 |
C=CCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(C(=O)OC)cc2)cc1 | C38683500_decoy | MK14 | Decoy | 0 | -7.07494 | -5.02 | -1.79 | -3.623357 | 181,198 |
O=S(=O)(N[C@@H]1Cc2ccccc2[C@H]1[NH+]1CCCCCCC1)c1ccccc1 | C06651957_decoy | MK14 | Decoy | 0 | -5.74483 | -4.39 | -0.95 | -3.480911 | 164,426 |
CCOc1ccc(N2C(=O)Nc3ccccc3[C@@]2(O)C(=O)NCCC2=CCCCC2)cc1 | C09836167_decoy | MK14 | Decoy | 0 | -5.81444 | -6.42 | -1.75 | -3.523436 | 190,430 |
COc1ccc(/C=C2\SC(=S)N([C@H]3CC(=O)N(c4ccc(S(N)(=O)=O)cc4)C3=O)C2=O)cc1 | C15051194_decoy | MK14 | Decoy | 0 | -8.04554 | -5.86 | -2.6 | -4.5967 | 193,213 |
C=CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NC[C@@H]3CCCO3)N2[C@H]1c1cccc([N+](=O)[O-])c1 | C35701520_decoy | MK14 | Decoy | 0 | -6.06565 | -4.53 | -3.2 | -3.517937 | 186,199 |
Cc1cccc(C[NH+]2CCC(CNc3cc(C(=O)[O-])c4ccccc4[nH+]3)CC2)c1 | C21715322_decoy | MK14 | Decoy | 0 | -6.34246 | -5.2 | -2.49 | -3.295638 | 188,328 |
CC(C)CN(C(=O)C[NH+]1CCCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C16484764_decoy | MK14 | Decoy | 0 | -6.96793 | -5.82 | -1.32 | -5.48338 | 174,381 |
O=C(CSc1nc(-c2ccco2)nc2ccccc12)N[C@@H]1CC[NH+](Cc2ccccc2)C1 | C22188946_decoy | MK14 | Decoy | 0 | -6.54897 | -5.95 | -1.62 | -3.936046 | 162,740 |
Cc1cc(C)c2nc(N(CCC[NH+](C)C)C(=O)c3cc4c(ccc5ccccc54)oc3=O)sc2c1 | C36643689_decoy | MK14 | Decoy | 0 | -7.0032 | -4.87 | -1.94 | -3.378832 | 187,846 |
Cc1c(/C=N/NC(=O)CC[C@@H](O)c2ccccc2)c2ccccc2n1Cc1ccc(Br)cc1 | C58888722_decoy | MK14 | Decoy | 0 | -7.63893 | -6.34 | -3.23 | -4.758459 | 177,767 |
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@]3(C)[C@@H](CC[C@H]4[C@H]5CCC(=O)[C@]5(C)CC[C@@H]43)C2)cc1 | C39941826_decoy | MK14 | Decoy | 0 | -7.56426 | -5.51 | -1.95 | -3.301235 | 172,258 |
COc1ccc2[nH]cc(CCNC(=O)[C@H]3[C@H](c4ccc(Cl)cc4)c4cc(Cl)ccc4N3C)c2c1 | C39331136_decoy | MK14 | Decoy | 0 | -9.74325 | -6.26 | -1.5 | -5.620801 | 178,258 |
CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2CCC[NH3+])cc1 | C44279657_decoy | MK14 | Decoy | 0 | -5.1595 | -4.04 | -1.24 | -2.712403 | 188,343 |
Cc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3ccc(C)cc3C)c2C)S(C)(=O)=O)cc1 | C58915255_decoy | MK14 | Decoy | 0 | -7.11306 | -4.97 | -2.57 | -3.498145 | 185,967 |
Cc1csc([C@@H]([NH2+]C2CC2)c2ccc3c(c2)OCCO3)n1 | C41198965_decoy | MK14 | Decoy | 0 | -6.30588 | -5.89 | -2.7 | -2.881988 | 171,445 |
O=c1[nH]c(CSc2nc3nn(-c4ccccc4)c(O)c3c3[n+]2CCCCC3)nc2ccsc12 | C49573912_decoy | MK14 | Decoy | 0 | -10.4812 | -7.3 | -3.28 | -5.304254 | 168,612 |
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