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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
O=S(=O)(NC[C@H]1CCCO1)c1ccc(C[NH2+]C2CCCCCC2)cc1 | C67500303_decoy | MK14 | Decoy | 0 | -8.33784 | -6.19 | -3.09 | -3.905474 | 169,670 |
CC1CCN(S(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@@H](c2c[nH]c4ccccc24)N3)CC1 | C20720052_decoy | WEE1 | Decoy | 0 | -7.02284 | -10.28 | -3.5 | -6.025774 | 116,674 |
Cc1ccc(-n2c(=O)[nH]c3c(C(=O)Nc4ccc(Cl)cc4Cl)cn(C)c3c2=O)cc1 | C09820836_decoy | MK14 | Decoy | 0 | -9.24796 | -8.87 | -2.1 | -7.194054 | 182,334 |
CCOc1cc(C[NH2+]CCO)cc(I)c1OCc1ccccc1 | C02741019_decoy | MK14 | Decoy | 0 | -8.92676 | -4.51 | -2.68 | -3.455212 | 157,772 |
Cc1cc(C)c(C(N)=[NH2+])c(-n2nc(C)c(Br)c2C)n1 | C50593411_decoy | MK14 | Decoy | 0 | -6.82781 | -4.77 | -1.78 | -2.962893 | 159,709 |
O=C1/C(=C\C2[NH+]=c3ccccc3=[NH+]2)SC(=S)N1c1cccc(F)c1 | C39156590_decoy | CXCR4 | Decoy | 0 | -8.7185 | -7.68 | -1.05 | -6.123389 | 83,599 |
O=C(CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccccc1 | C06594983_decoy | MK14 | Decoy | 0 | -8.39769 | -6.89 | -1.46 | -6.599402 | 175,540 |
CCOC(=O)CNC(=O)N1Cc2c(sc3c2CC[NH+](C)C3)-n2cccc2[C@H]1c1ccc(Cl)cc1 | C35427006_decoy | MK14 | Decoy | 0 | -6.61831 | -4.66 | -0.99 | -3.250481 | 190,221 |
CC(=O)Nc1c2n(c3ccccc13)C[C@@](C)(C(=O)NC1CCCCCC1)N(Cc1ccco1)C2=O | C21866733_decoy | MK14 | Decoy | 0 | -6.38853 | -5.16 | -1.42 | -3.296894 | 162,993 |
CCc1ccc(/C(C)=N/NC(=O)[C@@H](NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1 | C22205524_decoy | MK14 | Decoy | 0 | -6.48269 | -7.53 | -2.52 | -4.503104 | 186,794 |
CCCOc1ccc([C@H]2[NH2+][C@@](C(=O)[O-])(c3ccccc3)[C@@H]3C(=O)N(c4ccc(CC)cc4)C(=O)[C@@H]23)cc1 | C43218801_decoy | MK14 | Decoy | 0 | -7.38765 | -4.43 | -4.22 | -3.590897 | 184,067 |
N#C/C(=C\[C@@H]1CN(Cc2ccc(F)cc2Cl)c2ccccc21)C1[NH+]=c2ccccc2=[NH+]1 | C39934669_decoy | CXCR4 | Decoy | 0 | -10.746 | -9.29 | -3.86 | -9.901205 | 83,856 |
CC(C)NC(=O)c1coc(C[NH+](Cc2ccccc2F)[C@H](C)C(C)C)n1 | C40401241_decoy | CXCR4 | Decoy | 0 | -7.53907 | -6.62 | -1.52 | -7.786995 | 85,967 |
CCOC(=O)C1CC[NH+](C[C@H](O)COc2ccc3c(=O)c(Oc4ccc(Cl)cc4)c(C)oc3c2)CC1 | C12572613_decoy | MK14 | Decoy | 0 | -6.91361 | -5.28 | -2.96 | -3.830547 | 162,381 |
COc1ccccc1N1CCN(c2nc(C)c(Cc3ccc(C)cc3)c(=O)[nH]2)CC1 | C09625937_decoy | MK14 | Decoy | 0 | -8.02638 | -5.31 | -4.65 | -3.599971 | 167,841 |
CC(C)c1ccc(OCC[C@H](C[NH3+])N2CC[NH+](C)CC2)cc1 | C19665543_decoy | CXCR4 | Decoy | 0 | -7.71093 | -7.78 | -2.09 | -7.840285 | 82,981 |
CSc1ccccc1C[NH+]1CCC(CNS(=O)(=O)C2CCCCC2)CC1 | C43959459_decoy | MK14 | Decoy | 0 | -9.27205 | -5.34 | -3.43 | -4.94476 | 173,501 |
CC(C)CC(=O)N1CC(=O)Nc2ccc(Cl)cc2[C@@H]1c1ccc(F)cc1 | C02456367_decoy | MK14 | Decoy | 0 | -6.16831 | -4.75 | -2.18 | -3.51883 | 188,625 |
CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)O[C@H]3N=NC(C)=C23)c1 | C39372509_decoy | MK14 | Decoy | 0 | -5.65267 | -5.99 | -2.41 | -3.413624 | 182,294 |
S=C1N(C[NH+]2CCCC2)N[C@@H](C2=c3ccccc3=[NH+]C2)N1C[C@@H]1CCCO1 | C63775675_decoy | CXCR4 | Decoy | 0 | -8.32211 | -7 | -0.87 | -7.337796 | 85,872 |
Clc1ccc2c(c1)[C@@]1(C[NH+]3CCC(Nc4ncccn4)CC3)C[C@@H]2c2ccccc21 | C00606550_decoy | MK14 | Decoy | 0 | -5.55507 | -5.68 | -1.78 | -3.198647 | 164,422 |
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(Br)c1 | C12412985_decoy | MK14 | Decoy | 0 | -7.68012 | -5.26 | -0.14 | -3.523857 | 180,285 |
Cc1ccc(NC(=O)NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2F)c(C)c1 | C10440979_decoy | WEE1 | Decoy | 0 | -10.1052 | -9.34 | -2.1 | -8.5931 | 115,860 |
CC[C@H](NC(=O)Nc1cc(Cl)ccc1OC)c1c(-n2cccc2)sc2c1CC[NH+](C)C2 | C08590208_decoy | MK14 | Decoy | 0 | -7.02017 | -4.8 | -3.78 | -3.519994 | 190,245 |
CCOC(=O)Cn1nnnc1[C@H](CC)[NH+](CCc1cccc(C)c1)Cc1cc2cc(OCC)ccc2[nH]c1=O | C13495963_decoy | MK14 | Decoy | 0 | -6.06801 | -6.35 | -3.65 | -3.800309 | 164,900 |
CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccc(Cl)cc12)N1NNc2ccccc2C1=O | C38773845_decoy | MK14 | Decoy | 0 | -6.82405 | -4.16 | -2 | -2.965204 | 179,789 |
CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccco1 | C17124384_decoy | MK14 | Decoy | 0 | -6.10965 | -5.07 | -2.45 | -3.223382 | 175,391 |
COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2[nH]c[nH+]c2[C@H]1c1cccc(F)c1F | C20745541_decoy | WEE1 | Decoy | 0 | -9.37501 | -7.91 | -3.04 | -8.608681 | 115,726 |
CC(C)(C)C1CCC(OC[C@H](O)C[NH+]2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)CC1 | C08431527_decoy | MK14 | Decoy | 0 | -8.60125 | -5.99 | -1.68 | -5.353217 | 167,273 |
CC(C)c1ccc([C@H]2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCc2ccccc2)cc1 | C08606552_decoy | MK14 | Decoy | 0 | -5.57332 | -4.5 | -0.49 | -2.878621 | 176,069 |
Cc1ccc(NC(=O)NC(C)(C)C)cc1S(N)(=O)=O | C40214972_decoy | WEE1 | Decoy | 0 | -6.975 | -4.41 | -1.32 | -5.05573 | 115,564 |
CCOC(=O)[C@H]1CCC[NH+](Cc2c(O)c(CCC(=O)OC(C)C)cc3c(C)cc(=O)oc23)C1 | C41586592_decoy | MK14 | Decoy | 0 | -8.27877 | -5.85 | -3.26 | -4.171392 | 183,463 |
COc1cc(/C=C2\Oc3c(C[NH+]4CCC(C)CC4)c(O)cc(C)c3C2=O)cc(OC)c1OC | C41512746_decoy | MK14 | Decoy | 0 | -7.7252 | -4.81 | -1.6 | -3.402857 | 161,209 |
COc1ccc(C(=O)[O-])cc1S(=O)(=O)NNC(=O)c1cc2c(s1)CC[C@H](C)C2 | C13361287_decoy | WEE1 | Decoy | 0 | -8.72371 | -8.68 | -1.16 | -7.612853 | 113,460 |
CCOc1cc([N+](=O)[O-])cc(CNc2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1O | C36187706_decoy | MK14 | Decoy | 0 | -9.66201 | -6.13 | -2.19 | -5.166091 | 181,119 |
O=C1CCCC2=C1C(c1ccccc1OCc1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 | C23410334_decoy | MK14 | Decoy | 0 | -6.03192 | -5.82 | -3.09 | -3.426783 | 184,496 |
Oc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)[NH+](CC2CCC2)CC[C@]314 | C03977862_decoy | MK14 | Decoy | 0 | -7.74105 | -6.05 | -2.42 | -3.562108 | 159,688 |
CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccccc3)C2=O)CC1 | C08834788_decoy | MK14 | Decoy | 0 | -7.05195 | -5.89 | -3 | -3.727963 | 166,823 |
CC[C@H](C)c1ccc(NC(=O)[C@H](C)Sc2nc3cc(C(=O)[O-])ccc3c(=O)n2CCO)cc1 | C13045851_decoy | MK14 | Decoy | 0 | -7.91869 | -5.06 | -2.22 | -4.161007 | 186,526 |
Cc1cccc(C2(O)CC[NH+](C[C@H](O)c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CC2)c1 | C19234499_decoy | MK14 | Decoy | 0 | -8.50385 | -5.79 | -1.84 | -3.849318 | 161,728 |
O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCCC4)c(O)cc3c21 | CHEMBL271071_active | WEE1 | Active | 1 | -11.5549 | -11.82 | 0.33 | -20.024639 | 110,837 |
Cc1cc(C(C)(C)C)ccc1OC[C@H](O)C[NH+]1CCC(CC(N)=O)CC1 | C48026444_decoy | CXCR4 | Decoy | 0 | -9.05027 | -7.74 | -1.33 | -7.822135 | 84,356 |
Cc1cccc(/C=C2/Oc3ccccc3N(CC(=O)N[C@H]3CCCC[C@H]3C)C2=O)c1 | C04688818_decoy | MK14 | Decoy | 0 | -8.3427 | -5.37 | -1.74 | -4.783102 | 177,024 |
CCN1C(=O)C2(CCCCC2)N[C@H]1c1cc(OC)c(O)cc1Br | C66739268_decoy | MK14 | Decoy | 0 | -8.48518 | -4.24 | -1.31 | -3.26153 | 173,817 |
Cc1nnc(NC(=O)CSc2nnc3c4c5c(sc4nc(C(C)C)n23)C[C@H](C)CC5)s1 | C13502555_decoy | MK14 | Decoy | 0 | -8.56954 | -5.75 | -3.75 | -4.670802 | 175,385 |
COc1ccc([C@H](C(=O)Nc2ccc3c(c2)C(C)(C)C(=O)N3)C(C)C)cc1 | C62330489_decoy | MK14 | Decoy | 0 | -7.83275 | -4.24 | -2.41 | -3.469215 | 178,315 |
CCC(=O)Nc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(C(=O)c3cccc4ccccc34)C2)cc1 | C31827737_decoy | WEE1 | Decoy | 0 | -7.96912 | -9.99 | -4.19 | -7.32798 | 115,182 |
Cc1ccc(C)c(OC[C@H](O)C[NH2+]C[C@@H](c2ccccc2)[NH+](C)C)c1C | C25637822_decoy | CXCR4 | Decoy | 0 | -8.47648 | -7.43 | -2.59 | -7.495474 | 84,003 |
O=C(CS[C@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1)N1c2ccccc2CCc2ccccc21 | C38770240_decoy | MK14 | Decoy | 0 | -6.51228 | -5.94 | -2.3 | -4.194111 | 170,544 |
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCc4ccccc43)c2)[nH]1 | CHEMBL494879_active | MK14 | Active | 1 | -7.81924 | -5.4 | -3.25 | -3.320668 | 157,672 |
CSc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccc(Cl)cc4)ccc32)cc1 | C38682205_decoy | MK14 | Decoy | 0 | -7.94552 | -6.73 | -2.84 | -5.141231 | 177,758 |
O=C([O-])C[C@H](NC(=O)[C@@H]1CN(C(=O)c2ccc(-c3ccccc3F)o2)CC12CC[NH2+]CC2)c1ccccc1 | C39682570_decoy | MK14 | Decoy | 0 | -6.28434 | -5.63 | -3.51 | -3.403531 | 191,995 |
CCOc1ccc(-c2cc(O)c3cc/c(=[NH+]/C(=O)c4cc5cccc(OC)c5o4)cc-3o2)cc1 | C41354388_decoy | MK14 | Decoy | 0 | -8.90474 | -5.94 | -1.36 | -5.287755 | 170,902 |
Cc1cc(C)nc(SCC(=O)N[C@H](c2ccc(C(C)C)cc2)c2cccs2)n1 | C45755875_decoy | MK14 | Decoy | 0 | -8.46703 | -5.64 | -3.96 | -4.631305 | 189,658 |
Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N1CCC=C[C@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | C45339203_decoy | WEE1 | Decoy | 0 | -5.57237 | -5.51 | -3.41 | -3.150326 | 116,092 |
O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)N1CCO[C@@H](c2ccccc2F)C1 | C67036725_decoy | MK14 | Decoy | 0 | -8.10491 | -4.39 | -4.68 | -3.620369 | 161,620 |
CC[C@H](c1nnnn1C(C)(C)C)[NH+](Cc1cc2cccc(C)c2[nH]c1=O)C1CCCCC1 | C13494586_decoy | MK14 | Decoy | 0 | -6.80025 | -4.87 | -4.42 | -3.384624 | 165,284 |
Cc1nn([C@H](C)c2ccc(C(C)C)cc2)c(N)c1Br | C43668535_decoy | WEE1 | Decoy | 0 | -7.85558 | -8.47 | -3.21 | -7.006033 | 114,749 |
CN1CCc2nc(SCc3ccc(Cl)cc3)c(C#N)c(-c3ccco3)c2C1 | C40569915_decoy | MK14 | Decoy | 0 | -8.0788 | -4.24 | -1.21 | -3.32141 | 179,411 |
COc1ccc([C@@H]2C(C(=O)OC(C)(C)C)=C(C)N=C3SC=C(/C=C(\[O-])NC[C@H]4CCCO4)N32)cc1OC | C36061399_decoy | MK14 | Decoy | 0 | -6.98342 | -4.81 | -2.97 | -3.51256 | 186,100 |
C[C@@H]1CCC[NH+](Cc2ccccc2CNC(=O)NCc2ccc[nH+]c2N(C)C)C1 | C48828271_decoy | MK14 | Decoy | 0 | -6.69513 | -6.69 | -3.53 | -3.994004 | 159,790 |
CC(C)c1ccc(CSc2nnc(NC(=O)[C@@H](Cl)c3ccccc3)s2)cc1 | C35563631_decoy | MK14 | Decoy | 0 | -8.82828 | -4.87 | -0.7 | -4.427602 | 189,645 |
O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1 | C08835699_decoy | WEE1 | Decoy | 0 | -11.2745 | -8.57 | -3.84 | -8.333983 | 115,360 |
CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1ccc(O)c(OC)c1)N(c1nc2ccc(OC)cc2s1)C3=O | C40046012_decoy | MK14 | Decoy | 0 | -6.27356 | -5.4 | -2.6 | -3.402778 | 182,058 |
CC(=O)c1sc2nc(C[NH+]3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]c(=O)c2c1C | C09252770_decoy | MK14 | Decoy | 0 | -8.02629 | -5.71 | -1.75 | -4.874203 | 182,773 |
N#Cc1ccsc1NC(=O)COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(F)cc1 | C39615987_decoy | MK14 | Decoy | 0 | -6.38648 | -0.66 | -2.85 | -1.979455 | 182,005 |
CCCN(CCC)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(O)cc1O)N2 | C20681875_decoy | MK14 | Decoy | 0 | -7.57951 | -5.49 | -2.77 | -3.879567 | 193,294 |
CCN1C(=O)/C(=C/Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)NC1=S | C09429751_decoy | MK14 | Decoy | 0 | -8.46055 | -5.93 | -2.01 | -3.83194 | 193,195 |
CC(C)Oc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(OCc5ccccc5)cc4)c32)cc1 | C09292711_decoy | WEE1 | Decoy | 0 | -7.75141 | -6.21 | -1.82 | -5.300418 | 114,296 |
Cc1noc(C)c1C(=O)N1C[C@H](C(=O)NC2CCN(C(=O)CC(C)C)CC2)C2(CC[NH2+]CC2)C1 | C39686332_decoy | MK14 | Decoy | 0 | -6.98314 | -5.15 | -2.98 | -3.516925 | 168,603 |
CCCCn1c(COC(=O)c2c(NC(C)=O)sc(C)c2C)nc2cc(S(N)(=O)=O)ccc21 | C09793911_decoy | MK14 | Decoy | 0 | -7.65472 | -5.01 | -1.64 | -3.752779 | 191,231 |
CCNc1nc2c(s1)[C@H](c1cc3c(c(OC)c1OC)OCO3)CC(=O)N2 | C35324910_decoy | WEE1 | Decoy | 0 | -8.68465 | -7.97 | -2.37 | -7.779886 | 112,266 |
CC1=NN(C(C)(C)C)[C@H](C(=O)N2C[C@@H](C(=O)N[C@H](C)C3=C(C)N=N[C@@H]3C)C3(CC[NH2+]CC3)C2)C1 | C39674454_decoy | MK14 | Decoy | 0 | -6.28036 | -4.88 | -3.04 | -2.645359 | 183,101 |
COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2OC)C3)cc1Br | C21260254_decoy | MK14 | Decoy | 0 | -7.75698 | -5.36 | -2.5 | -4.003201 | 172,751 |
Nc1nc(N)nc(CSCc2cccc3cccnc23)n1 | C12621446_decoy | WEE1 | Decoy | 0 | -7.49182 | -4.68 | -1.36 | -4.764636 | 112,456 |
C[C@@H]1C[C@H]1NS(=O)(=O)c1c(N)cc(Br)cc1Br | C52272270_decoy | MK14 | Decoy | 0 | -7.78167 | -4.11 | -2.62 | -3.349848 | 159,465 |
O[C@@H]1CCCCCC[C@H]1Oc1cccc2cccnc12 | C44232908_decoy | MK14 | Decoy | 0 | -7.05848 | -7.96 | -1.57 | -7.154779 | 185,810 |
O=S(=O)(Nc1cc(-c2nnc3n2CCCCC3)c(F)cc1F)c1ccc2c(c1)CCCC2 | C46570502_decoy | MK14 | Decoy | 0 | -7.07339 | -5.69 | -0.87 | -3.690317 | 173,316 |
Cc1ccc2[nH+]c3c(n2c1)[C@H](c1ccc(O)cc1Cl)CC(=O)NC3 | C65374251_decoy | MK14 | Decoy | 0 | -5.80795 | -5.01 | -0.62 | -2.468497 | 175,168 |
Cc1ccc(NC(=O)c2nnn(-c3ccc4c(c3)OCCO4)c2C)c(O)c1 | C67134287_decoy | WEE1 | Decoy | 0 | -8.13724 | -8.84 | -0.67 | -7.241113 | 112,399 |
CCOc1ccccc1CNC(=O)[C@@H]1CN(C(=O)[C@H](CC)c2ccccc2)CC12CC[NH2+]CC2 | C39638664_decoy | MK14 | Decoy | 0 | -8.11931 | -4.93 | -3.23 | -4.049026 | 178,985 |
Cc1cccc2cc(C[NH2+]Cc3ccsc3)c(N3CC[NH+]4CCC[C@@H]4C3)nc12 | C12025441_decoy | MK14 | Decoy | 0 | -5.91537 | -5.26 | -3.32 | -3.039925 | 160,425 |
CNS(=O)(=O)c1ccc([C@@H](C)[NH2+]Cc2ccc(Cl)cc2Cl)cc1 | C67247934_decoy | MK14 | Decoy | 0 | -6.58536 | -5.81 | -4.25 | -2.921323 | 169,820 |
Cc1c(C(=O)OCC(=O)NCCC2=CCCCC2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12 | C25422685_decoy | MK14 | Decoy | 0 | -10.8228 | -9.01 | -2.41 | -9.819584 | 179,599 |
COc1ccc([C@@H]2C3=C(Nc4ncnn42)c2cc(OC)ccc2O[C@@H]3c2cccs2)cc1 | C19928336_decoy | MK14 | Decoy | 0 | -7.7151 | -6.27 | -3.38 | -4.469354 | 184,489 |
CCn1c(SCC(=O)Nc2ccccc2Br)nc2sc3c(c2c1=O)CC[C@@H](C)C3 | C20856943_decoy | MK14 | Decoy | 0 | -9.56065 | -5.46 | -1.79 | -4.743136 | 173,043 |
COc1ccc(OC)c(-n2c(=S)sc3c(=O)n(-c4ccccc4C)c(=S)[nH]c32)c1 | C03018812_decoy | MK14 | Decoy | 0 | -7.04549 | -7.06 | -1.25 | -4.535107 | 174,603 |
CCCCN1C(=O)C([O-])=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(OCCC(C)C)c1 | C40110899_decoy | MK14 | Decoy | 0 | -6.39543 | -6.36 | -4.35 | -4.06134 | 186,113 |
c1ccc(-c2ncc(N[C@H]3CCCSC3)cn2)cc1 | C61577679_decoy | MK14 | Decoy | 0 | -7.4353 | -4.27 | -0.09 | -3.274709 | 185,817 |
COc1cc(OC)cc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 | C00629533_decoy | MK14 | Decoy | 0 | -5.39251 | -5.52 | -1.25 | -2.70668 | 167,742 |
Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc(OCc3ccccc3)c1)C(C(N)=O)=C(N)O2 | C58903563_decoy | WEE1 | Decoy | 0 | -7.78782 | -8.58 | -1.07 | -10.291817 | 113,399 |
O=C(CN1NC=C2c3ccccc3N(Cc3ccc(F)cc3)[C@H]2C1=O)NCCC1=c2ccccc2=[NH+]C1 | C63513800_decoy | MK14 | Decoy | 0 | -7.94696 | -6.71 | -4.29 | -5.316985 | 168,309 |
CC(C)CC(=O)Nc1c(C(=O)N2CCCCCC2)oc2ccccc12 | C09251307_decoy | MK14 | Decoy | 0 | -4.75641 | -6.24 | -3.59 | -3.265367 | 176,431 |
CC(=O)N[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H]1O | C65733858_decoy | WEE1 | Decoy | 0 | -4.90146 | -4.72 | -2.18 | -3.941153 | 112,341 |
CCc1oc2ccccc2c1CN(C)C(=O)NNC(=O)c1sccc1C | C67102490_decoy | MK14 | Decoy | 0 | -6.34654 | -4.4 | -1.48 | -3.18047 | 178,818 |
Cc1ccc(OC[C@@H](O)C[NH+](Cc2ccc(Cl)cc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1C | C40315079_decoy | MK14 | Decoy | 0 | -6.32171 | -6.28 | -2.72 | -4.283903 | 171,002 |
Cc1ccc([C@@H](C[N-]S(=O)(=O)Oc2ccccc2)[NH+]2CC[NH2+][C@H](Cc3ccccc3)C2)cc1 | C39531537_decoy | MK14 | Decoy | 0 | -6.92564 | -4.14 | -3.94 | -3.246273 | 168,993 |
CC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(Br)o1 | C14001732_decoy | MK14 | Decoy | 0 | -6.79153 | -5.38 | -2.75 | -3.732962 | 159,636 |
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1csc2c1CCCCC2 | C39966755_decoy | MK14 | Decoy | 0 | -9.95324 | -6.26 | -3.06 | -5.545539 | 169,058 |
Cc1ccc(COc2ccc(Cl)cc2C[NH2+]CC[NH2+]CCO)cc1 | C20875181_decoy | CXCR4 | Decoy | 0 | -8.47076 | -6.36 | -1.95 | -8.618349 | 82,868 |
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