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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
COC(=O)c1c(NC(=O)C[NH2+][C@@H](C)c2ccccc2Br)sc2c1CCC2 | C09253706_decoy | MK14 | Decoy | 0 | -6.76847 | -4.7 | -3.3 | -3.339016 | 171,026 |
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)[NH+]1CCN(c2cc(C)ccc2C)CC1 | C06077702_decoy | MK14 | Decoy | 0 | -6.88619 | -4.85 | -1.31 | -3.336022 | 172,773 |
[NH2+]=C(N/N=C/c1ccccc1F)S[C@H]1CC(=O)N(c2ccccc2)C1=O | C06111971_decoy | MK14 | Decoy | 0 | -6.93713 | -4.9 | -0.63 | -3.318607 | 191,061 |
CC[C@@H](C)N1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@@](C)(O)CC1(C)C | C01276311_decoy | MK14 | Decoy | 0 | -8.44524 | -7.52 | -1.35 | -11.331176 | 188,774 |
C[C@H]1C[C@@H]1C(=O)Nc1c(Br)cc(N)cc1Br | C36738390_decoy | MK14 | Decoy | 0 | -8.30373 | -3.58 | -1.27 | -3.275472 | 172,340 |
CCOc1ccc([C@@H](O)C[NH+]2CCC3(CC2)C[C@@H](O)c2ccc(OC)cc2O3)cc1 | C12329549_decoy | WEE1 | Decoy | 0 | -9.69827 | -6.72 | -1.99 | -7.949297 | 113,010 |
O=C(CN1CC[NH+](Cc2ccsc2)CC1)NCCC1=c2ccccc2=[NH+]C1 | C64698039_decoy | MK14 | Decoy | 0 | -8.67784 | -6.79 | -3.63 | -7.131182 | 161,713 |
CCC[C@@H]1NN[C@@H](NC(=O)CN2CC=C(n3c(=O)[nH]c4ccccc43)CC2)S1 | C65492896_decoy | MK14 | Decoy | 0 | -8.92724 | -5.8 | -3.22 | -4.211246 | 163,613 |
Cc1ccc(C2=C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1 | C00432682_decoy | MK14 | Decoy | 0 | -6.58813 | -5.02 | -0.55 | -3.265702 | 188,481 |
CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(Br)ccc12 | C01700320_decoy | CXCR4 | Decoy | 0 | -8.79149 | -6.44 | -1.16 | -10.449246 | 83,787 |
CC1=NN=C(CC(=O)NNC(=O)[C@H](C)SCC2=NC(=O)C3=C(c4ccccc4)CSC3=N2)C1 | C39730732_decoy | MK14 | Decoy | 0 | -9.05413 | -7.75 | -1.42 | -7.714132 | 163,961 |
CCCCc1ccc(Nc2ncnc(N3CCN(c4ccccc4F)CC3)c2N)cc1 | C40680256_decoy | MK14 | Decoy | 0 | -8.54476 | -4.66 | -1.44 | -4.019687 | 165,107 |
O=C1Nc2ccccc2S[C@H]1CC(=O)N1CCC[C@H]1c1nc2ccccc2[nH]1 | C12574344_decoy | MK14 | Decoy | 0 | -8.25207 | -6.05 | -0.36 | -4.003665 | 173,732 |
CCOC(=O)[C@H]1[C@@H]2NC(=S)N(c3cccc(C)c3)[C@@]1(C)Oc1ccc(OC)cc12 | C02962592_decoy | MK14 | Decoy | 0 | -6.2738 | -6.76 | -1.33 | -3.752188 | 167,827 |
O=C(CSc1nc2c(c(=O)n1Cc1ccco1)C1(CCCCC1)Cc1ccccc1-2)Nc1ccccc1 | C01244886_decoy | MK14 | Decoy | 0 | -5.43095 | -6.67 | -1.49 | -3.434886 | 179,529 |
CC[C@H](NC(=O)c1cc(-c2cn(C)nc2C)nc2ccccc12)C12CC3CC(CC(C3)C1)C2 | C19637005_decoy | MK14 | Decoy | 0 | -7.4459 | -5.67 | -3.55 | -4.203873 | 165,490 |
CCOc1ccc([C@H]2C(C#N)=C(N)OC3=NN=C(c4cc(C)sc4C)[C@@H]32)cc1 | C15932621_decoy | MK14 | Decoy | 0 | -5.60529 | -4.89 | -0.15 | -2.924017 | 192,554 |
Cc1nn(-c2ccc(F)cc2F)c(C)c1C[NH2+]C[C@H](O)C[NH+]1CCC(C)CC1 | C67122458_decoy | CXCR4 | Decoy | 0 | -9.61314 | -8.06 | -2.57 | -4.808105 | 84,034 |
C[C@H](Cc1c(F)cccc1F)NC(=O)N1CCC[C@@H](CCC(N)=O)C1 | C66121188_decoy | MK14 | Decoy | 0 | -7.93744 | -4.73 | -2.6 | -3.826944 | 166,212 |
CC(C)c1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)N[C@H]3N=NC(O)=C23)cc1 | C39359155_decoy | MK14 | Decoy | 0 | -8.12281 | -5.06 | -2.94 | -3.404978 | 176,705 |
Cc1cc(N)ccc1NC(=O)[C@H](C)[NH+]1CC[C@H](C)C[C@@H]1C | C51728951_decoy | MK14 | Decoy | 0 | -5.59383 | -4.19 | -3.18 | -2.57796 | 159,202 |
O[C@@H](c1cc2c(cc1Br)OCCCO2)C1CCCCC1 | C40259267_decoy | MK14 | Decoy | 0 | -7.2941 | -4.55 | -1.87 | -2.902423 | 158,754 |
Cc1ccc(CN2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)[C@@H]3CCc3ccccc3)C2=O)cc1 | C02152200_decoy | MK14 | Decoy | 0 | -6.1676 | -5.01 | -1.46 | -2.924198 | 180,286 |
O[C@@H](C[NH2+][C@H]1CCCC[C@@H]1O)COc1ccc(Cl)c(Cl)c1 | C52014251_decoy | CXCR4 | Decoy | 0 | -8.7363 | -6.51 | -1.05 | -7.426017 | 84,470 |
Cc1ccc(S(=O)(=O)c2c(N)n(-c3ccc(C)c(Cl)c3)c3nc4ccccc4nc23)cc1C | C02431591_decoy | MK14 | Decoy | 0 | -6.41702 | -5.72 | -1.92 | -3.891278 | 173,378 |
Cc1ccc(Cc2c(O)nc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1 | C16292511_decoy | MK14 | Decoy | 0 | -8.55798 | -4.61 | -3.41 | -3.889489 | 193,291 |
CCCC[C@H](CC)CN1C(=O)/C(=C\c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S | C33439070_decoy | MK14 | Decoy | 0 | -7.28689 | -5.74 | -1.75 | -3.806331 | 181,935 |
NC(=O)c1ccc(N[C@@H]2C(=O)Nc3cc(Br)ccc32)cc1 | C19911767_decoy | MK14 | Decoy | 0 | -5.6567 | -6.61 | -0.3 | -3.139464 | 171,663 |
Cc1cc(C(=O)CSc2nnnn2C2CCCC2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 | C09672740_decoy | MK14 | Decoy | 0 | -8.24185 | -5.13 | -3.95 | -3.900496 | 164,183 |
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)/C=C/c2ccccc2)[C@@H]3c2cccnc2)cc1 | C09273071_decoy | MK14 | Decoy | 0 | -4.91233 | -5.02 | -2.09 | -2.703516 | 172,985 |
CCCCCCOc1c(Cl)cc(Br)cc1S(N)(=O)=O | C37368641_decoy | MK14 | Decoy | 0 | -8.4238 | -3.89 | -1.1 | -4.859551 | 178,900 |
CC(=O)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2OCc2ccc(Cl)cc2Cl)NN1C | C59719381_decoy | MK14 | Decoy | 0 | -6.12379 | -5.08 | -1.69 | -4.017715 | 179,320 |
O=C(CN1C(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C1=O)NC[C@@H]1COc2ccccc2O1 | C63842169_decoy | MK14 | Decoy | 0 | -7.62055 | -8.69 | -2.8 | -8.33083 | 162,920 |
O=C1C[C@@H](c2nc3ccccc3n2Cc2ccc3ccccc3c2)CN1c1cccc(Cl)c1 | C38586428_decoy | MK14 | Decoy | 0 | -9.76276 | -6.49 | -2.68 | -4.482115 | 172,253 |
Nc1ccc(Cl)cc1NC(=O)Cc1noc2ccccc12 | C21007735_decoy | MK14 | Decoy | 0 | -8.07366 | -4.42 | -0.93 | -3.484107 | 159,133 |
O=c1[nH]c(C[NH+](Cc2ccco2)C[C@H](O)Cc2ccccc2)nc2sc3c(c12)CCCC3 | C36156609_decoy | MK14 | Decoy | 0 | -9.63894 | -2.1 | -2.01 | -3.508884 | 178,978 |
C[C@@H](NC(=O)NCC12CC3CC(CC(C3)C1)C2)c1ccc(S(C)(=O)=O)cc1 | C12567721_decoy | MK14 | Decoy | 0 | -8.05521 | -5.13 | -4.35 | -4.69664 | 169,338 |
CCc1ccc([C@H](C)NC(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)cc1 | C21376657_decoy | MK14 | Decoy | 0 | -7.55547 | -5.74 | -1.52 | -4.687546 | 193,343 |
O[C@H](C[NH+]1CCC(O)(c2ccccc2F)CC1)c1ccc2c(c1)OCCCO2 | C12292247_decoy | MK14 | Decoy | 0 | -8.35656 | -5.24 | -4.04 | -3.310774 | 161,980 |
CCCCCCNC(=O)[C@H]1CN(C(=O)c2cc(OC)ccc2Br)CC12CC[NH2+]CC2 | C39660374_decoy | MK14 | Decoy | 0 | -6.70211 | -4.26 | -4.11 | -2.707476 | 165,599 |
COc1ccc(N2C[C@@H](C(=O)Nc3c(C(=O)Nc4ccc(F)c(F)c4)oc4ccccc34)CC2=O)cc1 | C10246296_decoy | WEE1 | Decoy | 0 | -7.855 | -10.49 | -4.26 | -7.834403 | 114,065 |
C[C@H](Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1ccc(Br)cc1 | C00862432_decoy | MK14 | Decoy | 0 | -8.15666 | -5.77 | -1.75 | -4.381307 | 174,423 |
Cc1ccc(NS(=O)(=O)c2c(C)ccc(N)c2C)cc1C | C37055686_decoy | WEE1 | Decoy | 0 | -6.65495 | -7.36 | -1.59 | -6.246907 | 112,770 |
O=C([C@H]1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCN(C[C@H](O)c2cccs2)CC1 | C56921695_decoy | MK14 | Decoy | 0 | -7.96174 | -5.29 | -1.65 | -3.754482 | 174,966 |
C[C@H](O)Cn1c(SCC(=O)N[C@@H](C)CCc2ccccc2)nc2cc(C(=O)[O-])ccc2c1=O | C13051188_decoy | MK14 | Decoy | 0 | -7.02039 | -5.69 | -3.54 | -4.062897 | 186,578 |
O=C(N[C@H]1[C@@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]1O)OCc1ccccc1 | C37229851_decoy | MK14 | Decoy | 0 | -7.10843 | -7.69 | -1.44 | -4.7958 | 181,212 |
O=C(Nc1ccc2c(c1)CCC2)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2 | C12847025_decoy | WEE1 | Decoy | 0 | -8.11886 | -10.86 | -2.55 | -6.115061 | 113,699 |
CCCOc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc3c(c2)OCO3)cc1 | C20881820_decoy | MK14 | Decoy | 0 | -7.04378 | -6.42 | -1.25 | -4.270249 | 172,046 |
O=C(NC1CCCCC1)c1cccc2c1N[C@H](c1c[nH]c3ccccc13)[C@H]1CC=C[C@@H]21 | C20720143_decoy | MK14 | Decoy | 0 | -9.27797 | -5.33 | -1.91 | -3.834708 | 173,541 |
CC(C)Cn1cc(NC(=O)NCCC[NH+]2CCCC[C@@H]2C)c2ccccc2c1=O | C20941500_decoy | MK14 | Decoy | 0 | -8.93617 | -5.05 | -3.97 | -4.001879 | 161,484 |
CCN(CC)c1cccc(C(=O)OCC(=O)[C@@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@@H]4CC[C@@]32C)c1 | C59501141_decoy | MK14 | Decoy | 0 | -8.34573 | -5.94 | -3.61 | -4.429459 | 180,969 |
C[C@H](Nc1ccc2c(c1)OC1(CCCCC1)O2)C(=O)N(C)[C@H]1CCS(=O)(=O)C1 | C56308242_decoy | MK14 | Decoy | 0 | -5.84444 | -5 | -2.63 | -2.983162 | 184,413 |
CC(C)CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1 | C41076963_decoy | MK14 | Decoy | 0 | -6.52524 | -4.48 | -4.21 | -3.090492 | 178,301 |
O=[N+]([O-])c1cc([C@@H]2N=C(O)c3c(sc4c3CC[NH+](Cc3ccccc3)C4)N2)ccc1Cl | C15947338_decoy | MK14 | Decoy | 0 | -6.49742 | -6.2 | -1.34 | -3.244032 | 192,312 |
O=C(CSC1[NH+]=c2ccccc2=[NH+]1)N[C@H]1Nc2ccc([N+](=O)[O-])cc2S1 | C63266023_decoy | MK14 | Decoy | 0 | -6.33526 | -4.75 | -1.19 | -3.174433 | 159,791 |
COC(=O)c1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2 | CHEMBL94556_active | MK14 | Active | 1 | -6.71219 | -6.02 | -0.26 | -3.371605 | 157,272 |
O=S(=O)(N[C@@H]1CCCC[C@H]1Nc1ccccc1)c1ccc(Cl)cc1 | C01145508_decoy | MK14 | Decoy | 0 | -8.87572 | -3.9 | -2.83 | -3.615991 | 169,278 |
Cc1ccc(NS(=O)(=O)c2ccc([C@H](C)[NH3+])cc2)c(C)c1 | C20024632_decoy | CXCR4 | Decoy | 0 | -7.36422 | -8.57 | -4.03 | -3.667305 | 84,689 |
COc1cc([C@@H]2Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3[C@H]3C=CC[C@H]32)ccc1O | C14459373_decoy | MK14 | Decoy | 0 | -8.0239 | -5.48 | -1.37 | -4.878002 | 166,687 |
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@]4(C)[C@@H]3CC[C@@]21C | C08740288_decoy | MK14 | Decoy | 0 | -9.07194 | -5.64 | -2.14 | -4.233865 | 161,782 |
C[C@@H](O)C(F)(F)C(F)(F)F | C02584331_decoy | MK14 | Decoy | 0 | -3.12305 | -4.87 | -0.44 | -5.161649 | 170,234 |
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1F | C40422191_decoy | MK14 | Decoy | 0 | -7.33967 | -6.31 | -1.01 | -9.212971 | 177,357 |
COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)c(OC(F)F)c2)c(OC)c1 | C24080169_decoy | MK14 | Decoy | 0 | -5.51319 | -4.83 | -1.86 | -3.007795 | 184,800 |
CCCCNC(=O)[C@H](C(CC)CC)N(C(=O)c1cccc(O)c1O)c1cccc(Cl)c1 | C36485117_decoy | MK14 | Decoy | 0 | -6.33467 | -5.12 | -3.17 | -3.578798 | 187,749 |
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1C[C@H]1CCCO1 | C02196000_decoy | WEE1 | Decoy | 0 | -9.28224 | -8.51 | -0.99 | -8.86341 | 113,555 |
O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1ccccc1O | C05770940_decoy | MK14 | Decoy | 0 | -7.82327 | -4.38 | -4.01 | -3.355688 | 160,509 |
C[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)c2C(N)=O)C1 | C01114395_decoy | WEE1 | Decoy | 0 | -9.45074 | -8.51 | -0.45 | -8.723679 | 113,404 |
Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCc1ccc(F)cc1)CC(C)(C)CC3=O | C09685521_decoy | MK14 | Decoy | 0 | -8.79921 | -5.45 | -1.42 | -3.911466 | 176,686 |
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\N(C)c1ccc(O)cc1 | C33696545_decoy | MK14 | Decoy | 0 | -8.11028 | -7.85 | -0.74 | -8.854779 | 177,493 |
O=C(NCCC1=c2cc(Cl)ccc2=[NH+]C1)C(=O)Nc1ccc(O)cc1 | C63818758_decoy | MK14 | Decoy | 0 | -7.4776 | -6.72 | -4.59 | -4.876957 | 166,558 |
O=C1NC(=O)[C@](CCCc2ccccc2)(C2CC[NH+](Cc3cccs3)CC2)N1 | C12211029_decoy | MK14 | Decoy | 0 | -7.64781 | -5.32 | -0.8 | -3.860667 | 160,875 |
NC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCCCC2 | C02762599_decoy | WEE1 | Decoy | 0 | -8.02287 | -8.56 | -3.65 | -7.837285 | 112,756 |
Cc1ccccc1COc1cccc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)c1 | C32520545_decoy | MK14 | Decoy | 0 | -8.50377 | -6.66 | -2 | -5.402371 | 168,948 |
CCCOc1ccc(C[NH2+]C[C@@H](C)Cn2cc[nH+]c2)cc1OCC | C67500924_decoy | CXCR4 | Decoy | 0 | -7.45822 | -6.36 | -2.3 | -7.504739 | 85,736 |
CCOc1ccc(C(=O)N2C[C@H](C(=O)NCCc3ccccc3F)C3(CC[NH2+]CC3)C2)cc1 | C39638839_decoy | MK14 | Decoy | 0 | -6.7843 | -5.61 | -1.89 | -3.727722 | 161,897 |
COc1ccc(C2=C[C@@H]([C@@H]3N=N[C@H](SCC(=O)Nc4ccc(Br)c(C)c4)N3N)N=N2)cc1 | C39593972_decoy | WEE1 | Decoy | 0 | -9.05871 | -9.25 | -2.51 | -7.834076 | 113,884 |
O=C(NCc1cc(-c2ccc3c(c2)OCO3)on1)C1(c2cccs2)CCCC1 | C38754886_decoy | MK14 | Decoy | 0 | -8.08782 | -5.24 | -2.27 | -3.901733 | 190,802 |
CC1=C[C@H](c2nnc3n2N[C@@H](c2cc(-c4ccccc4)nc4ccccc24)S3)N=N1 | C38742291_decoy | MK14 | Decoy | 0 | -8.41674 | -5.55 | -2.12 | -4.448907 | 175,053 |
COc1ccc([C@@H](c2c(NC(=O)c3ccco3)sc3c2CCCC3)[NH+]2CCCCC2)cc1OC | C38546136_decoy | MK14 | Decoy | 0 | -7.11347 | -4.66 | -3.58 | -3.404993 | 165,258 |
C[C@@H]1CCCC[NH+]1CCCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCCC3)nn2C)C1 | C35457774_decoy | MK14 | Decoy | 0 | -10.0801 | -5.29 | -3.97 | -5.724351 | 164,121 |
NS(=O)(=O)c1cc2c(cc1Cl)N[C@@H](c1cccc(Cl)c1Cl)NS2(=O)=O | C03225192_decoy | MK14 | Decoy | 0 | -9.97097 | -4.92 | -0.3 | -4.024893 | 158,023 |
Cc1cc(C(=O)N2C[C@H](C(=O)NCCOc3ccccc3F)C3(CC[NH2+]CC3)C2)ccc1Br | C39685111_decoy | WEE1 | Decoy | 0 | -7.68107 | -9.73 | -3.03 | -7.469036 | 111,538 |
CC[C@H](C(=O)Nc1scc(-c2ccc(C)cc2)c1C(N)=O)n1c(=O)cc(C)c2cc(C)cc(C)c21 | C32527475_decoy | WEE1 | Decoy | 0 | -7.97992 | -7.59 | -2.15 | -6.821644 | 115,381 |
CCOc1ccccc1NC(=O)[C@H](Sc1nc2sccc2c(=O)[nH]1)c1ccccc1 | C32865459_decoy | MK14 | Decoy | 0 | -9.43843 | -5.53 | -4.45 | -4.174488 | 178,402 |
Cc1ccc([C@@H]2CC(c3cc(Cl)ccc3O)=NC3(CC[NH+](Cc4ccccc4)CC3)N2)cc1 | C15830248_decoy | MK14 | Decoy | 0 | -7.38904 | -5.15 | -1.51 | -3.45375 | 189,614 |
C[C@H]([NH2+]C[C@H](c1ccccc1)c1c[nH]c2ccccc12)C(=O)N1CCc2ccccc21 | C07546816_decoy | MK14 | Decoy | 0 | -8.58987 | -5.39 | -2.24 | -4.178098 | 168,727 |
CCc1ccc2[nH]c(=O)c(C[NH+](C3CCCC3)[C@H](CC)c3nnnn3Cc3ccccc3)cc2c1 | C13063693_decoy | MK14 | Decoy | 0 | -7.95038 | -5.77 | -5.32 | -5.251193 | 164,826 |
O=C1NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H](c2ccccc2)N1 | C08518549_decoy | MK14 | Decoy | 0 | -5.95288 | -4.98 | -0.14 | -2.696781 | 159,860 |
O=C(NCCc1c[nH]c[nH+]1)c1ccc2c(c1)N[C@@H](c1ccc(C(F)(F)F)cc1)O2 | C53654627_decoy | MK14 | Decoy | 0 | -10.2594 | -0.92 | -1.48 | -3.664399 | 167,656 |
CC[NH+](CC)CCCNC(=O)CCSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2 | C58966758_decoy | MK14 | Decoy | 0 | -9.3461 | -5.27 | -3.89 | -6.247147 | 174,359 |
O=C(NCCCSCc1ccco1)[C@@H]1CCC[NH+](Cc2nc(-c3cccc(Br)c3)no2)C1 | C38904841_decoy | WEE1 | Decoy | 0 | -10.126 | -9.12 | -4.29 | -8.38979 | 111,991 |
CN(C)C(=O)c1nn(CC2CCCCC2)c2c1C[C@H]([NH2+]C1[C@@H]3CC4C[C@H]1CC(O)(C4)C3)CC2 | C14743978_decoy | MK14 | Decoy | 0 | -8.15954 | -5.67 | -4.99 | -4.147865 | 189,604 |
CCc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(CCC[NH+]2CCCC[C@@H]2C)C3=O)s1 | C21526059_decoy | MK14 | Decoy | 0 | -7.51975 | -4.64 | -2.84 | -4.436477 | 164,935 |
COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3[C@H]3C=CC[C@H]32)cc1O | C14456953_decoy | MK14 | Decoy | 0 | -9.83 | -5.8 | -2.84 | -5.090746 | 166,593 |
Cc1oc(-c2cccs2)nc1C[NH2+][C@H]1CCCc2c1cnn2-c1ccccn1 | C20993619_decoy | MK14 | Decoy | 0 | -9.19632 | -6.62 | -0.64 | -5.440609 | 190,981 |
[NH3+][C@H]1CCCN(C(=O)Nc2cc(Br)ccc2C(=O)[O-])C1 | C48837294_decoy | WEE1 | Decoy | 0 | -7.20714 | -8.16 | -0.33 | -8.206163 | 112,734 |
CC(C)CC(=O)N1CCC(NC(=O)[C@@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC23CC[NH2+]CC3)CC1 | C39686182_decoy | MK14 | Decoy | 0 | -6.63064 | -5.5 | -4.42 | -3.592623 | 163,453 |
CCOc1ccc(NC(=O)N2CCC3=c4cc(OC)ccc4=[NH+][C@H]3[C@@H]2c2ccc(OC)cc2)cc1 | C63573034_decoy | MK14 | Decoy | 0 | -6.3819 | -4.36 | -3.24 | -3.318163 | 172,717 |
O=C(NCCOc1cc(-c2ccccc2Cl)c2ccc(=O)n(-c3c(Cl)cccc3Cl)c2c1)[C@@H]1CCCN1 | CHEMBL409901_active | MK14 | Active | 1 | -8.5232 | -7.58 | -2.23 | -5.54574 | 157,257 |
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O | C04305439_decoy | WEE1 | Decoy | 0 | -5.85939 | -5.71 | -2.92 | -5.472649 | 112,371 |
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