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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2C(F)(F)F)cc1 | C08846696_decoy | MK14 | Decoy | 0 | -6.20111 | -4.77 | -1.34 | -2.679707 | 159,983 |
CCc1cccc(CC)c1N1C(=O)[C@@H]2[C@@H](C1=O)[C@](CO)(C(=O)[O-])[NH2+][C@H]2c1cc2ccccc2o1 | C33626390_decoy | MK14 | Decoy | 0 | -6.20189 | -5.35 | -2.16 | -3.136035 | 179,196 |
COc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@H]2C=c3cc4c(cc3=[NH+]C2=O)OCCO4)cc1 | C39325227_decoy | MK14 | Decoy | 0 | -5.50678 | -4.95 | -3.1 | -3.224281 | 166,845 |
Cc1cccc(NC(=O)N2CC[NH+](CCN(CC3=CC[C@H]4C[C@@H]3C4(C)C)C(=O)NC(C)C)CC2)c1 | C35000843_decoy | MK14 | Decoy | 0 | -7.5601 | -4.58 | -3.03 | -4.827339 | 180,790 |
CCN(Cc1ccc(Cl)s1)C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O | C13987960_decoy | MK14 | Decoy | 0 | -9.62247 | -8.09 | -1.79 | -8.246616 | 192,986 |
CC(C)c1ccc(Oc2ccc(S(C)(=O)=O)cc2N)cc1 | C35329864_decoy | MK14 | Decoy | 0 | -7.50281 | -5.3 | -0.53 | -4.52129 | 184,188 |
CC(C)(C)n1ccnc(Sc2ccc(N)cc2)c1=O | C61770026_decoy | MK14 | Decoy | 0 | -6.98829 | -3.79 | -0.79 | -2.908993 | 158,963 |
Cc1cc(O[C@H](C)C(=O)N/N=C2\[NH+]=C(N)c3ccccc32)cc(C)c1Cl | C16269388_decoy | CXCR4 | Decoy | 0 | -9.41272 | -7.47 | -4.27 | -3.873974 | 84,273 |
O=C(CCn1c(=O)oc2cc(Cl)ccc21)n1c(=O)oc2ccccc21 | C01087785_decoy | MK14 | Decoy | 0 | -5.51989 | -4.93 | -1.5 | -2.657708 | 171,776 |
CCOc1ccc2c(c1)=[NH+][C@@H](SCC(=O)N[C@H]1Nc3cc(OC)ccc3S1)[NH+]=2 | C63426867_decoy | MK14 | Decoy | 0 | -6.88929 | -4.49 | -2.08 | -3.290398 | 160,212 |
Cc1ccc(-c2n[nH]c(=S)n2CCC(=O)NC[C@@H]2CCCC[NH+]2Cc2ccccc2)cc1 | C60162245_decoy | MK14 | Decoy | 0 | -7.96103 | -5.7 | -3.02 | -4.568909 | 179,018 |
O=c1[nH]c(CSc2nnc(Nc3ccc(F)cc3)s2)nc2scc(-c3ccc(F)cc3)c12 | C24504006_decoy | MK14 | Decoy | 0 | -9.28142 | -8.36 | -2.2 | -8.112846 | 170,192 |
O=C1NC(=O)C2(CCC(C(=O)N[C@H]3CCCC[C@H]3Cc3ccccc3)CC2)N1 | C67300583_decoy | MK14 | Decoy | 0 | -7.94285 | -4.8 | -2.35 | -4.456744 | 158,471 |
CCn1c(SCC(=O)Nc2sc(C)c(C)c2C(N)=O)nnc1[C@@H](C)Oc1ccccc1Cl | C39967379_decoy | MK14 | Decoy | 0 | -9.04586 | 5.2 | -1.24 | -0.604982 | 182,008 |
CCn1c(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)nnc1C1CC1 | C07618420_decoy | CXCR4 | Decoy | 0 | -8.38342 | -6.21 | -1.88 | -6.842596 | 84,396 |
CO[C@H]1C(=O)c2cc3c(cc2[C@@H](c2cccc(Br)c2)[C@@H]1C(=O)c1ccccc1O)OCO3 | C39486225_decoy | MK14 | Decoy | 0 | -6.24138 | -5.3 | -5.44 | -4.026271 | 158,102 |
COc1ccc([C@@H](CNC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3CC=CC[C@H]3C2=O)[NH+]2CCCCC2)cc1 | C23058449_decoy | MK14 | Decoy | 0 | -6.92333 | -4.83 | -2.42 | -3.431938 | 188,603 |
C[C@H](NC(=O)N[C@H](C)C1CC1)c1ccc(S(N)(=O)=O)cc1 | C65451796_decoy | WEE1 | Decoy | 0 | -7.53975 | -4.95 | -1.29 | -5.447582 | 112,501 |
CCCCNC(=O)[C@H](c1ccccc1O)N(Cc1ccc(C)o1)C(=O)C(c1ccccc1)c1ccccc1 | C36600213_decoy | MK14 | Decoy | 0 | -5.17969 | -5.71 | -4.45 | -3.137199 | 164,511 |
CCCCCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(Br)cc3)ccc2s1 | C13584553_decoy | MK14 | Decoy | 0 | -9.4455 | -5.54 | -1.52 | -5.128248 | 179,442 |
Cc1ccc2c(c1)c1c3n2CC[NH+](C[C@H](O)C[NH+]2CCCCCC2)[C@H]3CCC1 | C03905736_decoy | MK14 | Decoy | 0 | -6.48215 | -5.92 | -2.87 | -4.21218 | 160,922 |
CCN(C(=O)c1oc2c(c1C)/C(=N/NC(N)=S)CC(C)(C)C2)c1cccc2ccccc12 | C39856221_decoy | MK14 | Decoy | 0 | -6.91286 | -6.96 | -1.99 | -4.066244 | 168,862 |
COC(=O)[C@@H]1Sc2nc(C[NH+](C)CC3=C(C)N=N[C@@H]3C)ccc2[C@@H]1NC(=O)c1ccccc1C | C39357786_decoy | MK14 | Decoy | 0 | -7.98557 | -7.27 | -3.93 | -4.81669 | 182,807 |
CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc3ccc(Br)cc3)ccc21 | C20232709_decoy | MK14 | Decoy | 0 | -8.0136 | -5.64 | -4.25 | -4.017095 | 183,940 |
Cc1ccc2cc([C@H](c3nnnn3Cc3ccccc3)[NH+]3CCCC4(CCCCC4)C3)c(=O)[nH]c2c1C | C06442591_decoy | MK14 | Decoy | 0 | -6.37463 | -5.98 | -4.36 | -3.46725 | 172,885 |
CC[NH+](CC)CCn1/c(=N/C(=O)C[C@H]2Sc3ccc(Cl)cc3NC2=O)[nH]c2ccccc21 | C58522377_decoy | MK14 | Decoy | 0 | -6.18407 | -5.09 | -3.71 | -3.854147 | 190,109 |
O=S(=O)(/N=C1\N=c2ccccc2=[NH+][C@@H]1Nc1ccc(F)c(Cl)c1)c1cccc2nsnc12 | C38980206_decoy | MK14 | Decoy | 0 | -5.83761 | -5.59 | -2.35 | -2.953527 | 172,920 |
C[C@@H](NC(=O)c1cc(NC(=O)Nc2ccc(C(F)(F)F)cc2)ccc1N(C)C)c1ccccc1 | C04211923_decoy | WEE1 | Decoy | 0 | -7.50692 | -7.05 | -3.33 | -5.603107 | 114,354 |
Cc1cc(OCC(N)=O)ccc1NC(=O)NC[C@H]1COc2ccccc2C1 | C56710881_decoy | MK14 | Decoy | 0 | -6.39456 | -5.03 | -0.77 | -3.230232 | 182,453 |
C[C@H](c1ccccc1)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)N(C)C(=O)c1cccc(O)c1O | C36531339_decoy | MK14 | Decoy | 0 | -4.13793 | -6.25 | -5.22 | -3.260407 | 168,857 |
Cc1ccc([C@@H]2Nc3ccc(OC(C)C)cc3[C@H]3C=CC[C@@H]32)s1 | C14456709_decoy | MK14 | Decoy | 0 | -8.04296 | -4.49 | -2.5 | -3.248425 | 171,076 |
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)NCc2ccccc2)N1 | C09076388_decoy | WEE1 | Decoy | 0 | -9.35415 | -9.78 | -3.93 | -8.86238 | 114,574 |
O=C(N[C@H](NC(=S)Nc1ccc2ccccc2c1)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1 | C03142232_decoy | WEE1 | Decoy | 0 | -8.73702 | -9.16 | -1.82 | -9.312487 | 113,706 |
Cc1ccc(-c2noc(CN3C(=O)N[C@](C)(c4ccc(C(C)C)cc4)C3=O)n2)cc1F | C45773020_decoy | MK14 | Decoy | 0 | -8.14995 | -7.94 | -1.07 | -8.268521 | 177,465 |
Cc1ccc(-n2cnnc2S[C@@H](C)c2nc3scc(-c4ccco4)c3c(=O)[nH]2)c(C)c1 | C18326717_decoy | MK14 | Decoy | 0 | -8.3875 | -4.27 | -2.8 | -3.447526 | 177,593 |
O=C1O[C@@H]([C@@H](O)CO)C(=N\Nc2ccccc2)/C1=N/Nc1ccccc1 | C16488137_decoy | MK14 | Decoy | 0 | -6.99562 | -5.9 | -0.89 | -4.910846 | 183,052 |
CCCCCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2cc(OC(=O)COc3cccc(C)c3C)ccc21 | C38686170_decoy | MK14 | Decoy | 0 | -6.83246 | -7 | -1.67 | -3.956566 | 187,108 |
O=C(C[NH+]1CCC(c2nc3ccccc3o2)CC1)N1c2ccccc2NC(=O)C12CCCC2 | C08941912_decoy | MK14 | Decoy | 0 | -4.67694 | -5.71 | -2.56 | -2.594451 | 171,473 |
CCOc1cc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)ccc1O | C00848058_decoy | MK14 | Decoy | 0 | -9.33458 | -4.78 | -1.96 | -4.362031 | 180,883 |
O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3)N/N=C/c1ccccc1Cl | C02697528_decoy | MK14 | Decoy | 0 | -10.3134 | -5.5 | -3.89 | -5.027123 | 179,286 |
Cc1cccc2c1NC(=O)/C2=N\NC(=O)C12C[C@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2 | C17102837_decoy | MK14 | Decoy | 0 | -9.0243 | -6.16 | -2.28 | -4.671921 | 162,987 |
COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)Cc2cccs2)c2ccc3c(c2)OCO3)cc1OC | C00921957_decoy | WEE1 | Decoy | 0 | -10.1586 | -7.25 | -4.74 | -8.787531 | 116,596 |
CC[NH+]1CCN([C@@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2Cc2ccc(F)cc2)CC1 | C19941671_decoy | MK14 | Decoy | 0 | -6.26339 | -6.78 | -2.73 | -3.483131 | 182,792 |
C[C@@]1(Oc2cccc3ccccc23)O[C@@](C)(CO)[C@](C)(O)[C@@](C)(O)[C@@]1(C)O | C09915638_decoy | MK14 | Decoy | 0 | -5.48902 | -5.9 | -1.4 | -3.061369 | 174,029 |
COc1ccc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[NH+]2CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1OC | C13786262_decoy | MK14 | Decoy | 0 | -6.57888 | -5.87 | -3.73 | -3.63087 | 165,332 |
Cc1ccc(-n2c(S[C@H](C)C(=O)/[NH+]=C3\C=CC4=NC([O-])=NC4=C3)nc3ccccc3c2=O)cc1F | C39450505_decoy | MK14 | Decoy | 0 | -6.25994 | -4.65 | -2.39 | -3.482086 | 168,263 |
CCC(C)(C)C1CCC(C[NH3+])(N2CCC[NH+](C)CC2)CC1 | C20217726_decoy | CXCR4 | Decoy | 0 | -8.11564 | -7.23 | -0.45 | -9.199644 | 83,081 |
Cc1occc1/C([O-])=C(/C#N)C(=O)c1ccc(C(N)=O)cc1 | C49165175_decoy | WEE1 | Decoy | 0 | -7.39606 | -8.59 | 0.21 | -7.563759 | 112,532 |
COC(=O)[C@H]([NH2+]CC(C)C)c1cc(Br)c2c(c1)OCCO2 | C37965997_decoy | CXCR4 | Decoy | 0 | -8.73168 | -6.91 | -1.05 | -11.085731 | 82,901 |
O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)NNC(=O)c1ccccc1 | C08620708_decoy | MK14 | Decoy | 0 | -7.71746 | -4.44 | -3.06 | -4.285335 | 181,576 |
CCOc1ccc([C@@H]2[C@H]([NH3+])CC(=O)N2C2CCCCC2)cc1 | C62211041_decoy | MK14 | Decoy | 0 | -7.09969 | -5.49 | -0.98 | -3.608923 | 158,216 |
COc1cc(Cl)c(S(=O)(=O)NCCC2=c3cc(Br)ccc3=[NH+][C@H]2C)cc1Cl | C63514153_decoy | MK14 | Decoy | 0 | -6.32376 | -4.82 | -3.82 | -3.141524 | 170,559 |
O=C(NCCC1=c2cc(Cl)ccc2=[NH+]C1)[C@H]1C=C2C=CC=CN2N1 | C63598000_decoy | MK14 | Decoy | 0 | -5.65708 | -8.62 | -5.03 | -4.040749 | 175,163 |
C[C@@H]1CCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)[C@H]2CCCC[C@H]12 | C57083485_decoy | MK14 | Decoy | 0 | -6.67169 | -4.79 | -3.48 | -3.054122 | 193,613 |
CCc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@](C(=O)[O-])(c2ccccc2)[NH2+][C@H]3c2ccc(OC)c(C)c2OC)cc1 | C43218877_decoy | MK14 | Decoy | 0 | -6.2688 | -4.73 | -1.25 | -3.139204 | 184,017 |
Cc1ccc(N2C(=O)[C@@H]3[C@H]4CCC[NH+]4[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@@H]3C2=O)c(Br)c1 | C16000368_decoy | MK14 | Decoy | 0 | -6.14193 | -5.74 | -1.68 | -2.443282 | 172,642 |
COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@](C)(O)C[C@]12NNC(=S)N2 | C66088180_decoy | MK14 | Decoy | 0 | -6.81785 | -4.76 | -1.62 | -3.02018 | 171,218 |
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccc(OC)cc1)[C@@H]2c1ccccc1F | C04762247_decoy | MK14 | Decoy | 0 | -6.78834 | -3.89 | -2.29 | -3.201588 | 184,741 |
CCOC(=O)c1c(N)sc2c1C[C@@H](c1ccccc1)S[C@H]2c1ccccc1 | C03640341_decoy | MK14 | Decoy | 0 | -7.36274 | -5.95 | -0.54 | -3.76235 | 166,072 |
O=c1nc(/C(Cl)=C/c2cccc([N+](=O)[O-])c2)[nH]c2scc(-c3cccs3)c12 | C21190985_decoy | MK14 | Decoy | 0 | -9.13324 | -5.13 | -1.02 | -3.834138 | 189,895 |
COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc(Br)c1O | C30822645_decoy | MK14 | Decoy | 0 | -6.69872 | -5.25 | -2.91 | -3.363735 | 179,048 |
C[NH+](C)[C@H](CNC(=O)C1(c2ccc(Cl)cc2)CCCC1)c1ccccc1Cl | C49409521_decoy | MK14 | Decoy | 0 | -9.53144 | -4.06 | -3.33 | -4.221747 | 167,258 |
CCn1c(CNc2cccc(Cl)c2)nnc1S[C@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1 | C06878544_decoy | MK14 | Decoy | 0 | -8.0874 | -6.2 | -2.32 | -5.43713 | 163,076 |
Cc1ccc(-n2cnnc2SCC(=O)NC(=O)N[C@@H]2CCCC[C@@H]2C)cc1Cl | C06104743_decoy | MK14 | Decoy | 0 | -6.78366 | -5.4 | -0.7 | -3.675983 | 173,982 |
C[C@@H](NC(=O)[C@@](C)(O)C(F)(F)F)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F | C29128471_decoy | MK14 | Decoy | 0 | -8.4146 | -6.72 | -3.14 | -4.526121 | 183,900 |
CCOC(=O)C1=C(C)N(CC(=O)NCCC[NH+]2CCCC[C@@H]2C)C(=O)C[C@@H]1c1ccc(Cl)cc1 | C16603829_decoy | MK14 | Decoy | 0 | -7.03782 | -6.65 | -4.37 | -5.261328 | 167,284 |
CCN(Cc1cccc(F)c1)C(=O)C[C@H](NC(N)=O)c1cccs1 | C42663879_decoy | MK14 | Decoy | 0 | -7.04661 | -6.06 | -1.46 | -3.97106 | 179,141 |
COc1ccc(C[NH+](Cc2cc3cc(C)c(C)cc3[nH]c2=O)Cc2nnnn2C[C@@H]2CCCO2)cc1 | C06320809_decoy | MK14 | Decoy | 0 | -6.48821 | -6.47 | -1.29 | -3.808742 | 164,092 |
CC[NH+](CC)CC[C@H](CNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12)c1ccccc1 | C08602982_decoy | MK14 | Decoy | 0 | -7.62686 | -4.73 | -2.01 | -3.66233 | 189,374 |
C=C(NNC(=O)CSc1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1 | C01816723_decoy | MK14 | Decoy | 0 | -9.07514 | -3.7 | -1.89 | -3.788541 | 169,874 |
Cc1cc(Cl)cc(Br)c1OC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 | C02156170_decoy | MK14 | Decoy | 0 | -6.49377 | -4.61 | -2.28 | -3.054581 | 167,829 |
O=C(N/N=C/c1cccc2ccccc12)c1cc(O)ccc1O | C13321395_decoy | MK14 | Decoy | 0 | -9.03884 | -6.06 | -1.91 | -4.032495 | 165,129 |
CCCN(Cc1cc(=O)n2cc(Cl)ccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C25074235_decoy | MK14 | Decoy | 0 | -7.96188 | -5.51 | -2.01 | -3.818585 | 182,099 |
CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(Cl)c1)C1=C(CCCC1=O)N2 | C35449493_decoy | MK14 | Decoy | 0 | -8.82842 | -6.14 | -0.87 | -5.401885 | 175,105 |
CCOc1c(Br)cc(/C=C2\Cc3c(O)cccc3C2=O)cc1OC | C11336064_decoy | MK14 | Decoy | 0 | -9.00303 | -4.66 | -1.22 | -3.808356 | 192,687 |
CC(C)c1ccc(/C=N/NC(=O)c2ccc(N3Cc4ccccc4C3)cc2)cc1 | C58871918_decoy | MK14 | Decoy | 0 | -7.23637 | -4.79 | -1.1 | -3.760122 | 163,667 |
Cc1ccc(CNc2ccc(N3C(=O)[C@H]4C[C@@H](C)CC[C@H]4C3=O)cc2[N+](=O)[O-])cc1 | C04684123_decoy | MK14 | Decoy | 0 | -7.3643 | -6.2 | -1.56 | -4.198488 | 161,317 |
CC(C)c1ccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(c4ccccc4C(=O)[O-])C(=O)N23)cc1 | C63362872_decoy | MK14 | Decoy | 0 | -8.40454 | -5.68 | -3.78 | -4.665355 | 167,518 |
NC(=S)c1ccc(S(=O)(=O)N[C@@H]2CC[NH+](C3CC3)C2)cc1 | C44679056_decoy | MK14 | Decoy | 0 | -7.8168 | -3.96 | -0.59 | -3.630352 | 159,700 |
Cc1ccc(Oc2ccc([N+](=O)[O-])nc2)c(Br)c1 | C20077731_decoy | MK14 | Decoy | 0 | -4.67202 | -3.81 | -1.65 | -2.393093 | 188,494 |
COCC(=O)NC[C@H]1Cc2cc(Cl)cc(-c3ccc4[nH]ccc4c3)c2O1 | C14996672_decoy | MK14 | Decoy | 0 | -6.19815 | -4.9 | -1.36 | -3.006145 | 169,587 |
C[NH+](C)C1(CNC(=O)c2ccc(S(=O)(=O)NC3CC3)o2)CCCCCC1 | C30566871_decoy | MK14 | Decoy | 0 | -8.66388 | -4.73 | -4.28 | -3.83247 | 188,985 |
COC(=O)c1cc(-c2cnc(N)nc2-c2ccc(OC)c(C)c2O)c(C)o1 | C28464865_decoy | MK14 | Decoy | 0 | -5.51693 | -5.22 | -1.49 | -3.087209 | 182,734 |
COc1cc(C=NNC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)ccc1OC(=O)c1cccc2ccccc12 | C13602568_decoy | MK14 | Decoy | 0 | -8.56802 | -6.75 | -5.09 | -5.935641 | 183,985 |
COc1cccc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)COc2ccccc2)[C@@H]3O)c1O | C12099847_decoy | MK14 | Decoy | 0 | -9.21653 | -5.43 | -3.65 | -4.635777 | 192,627 |
O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(-c2ccccc2)cc1 | C00065124_decoy | MK14 | Decoy | 0 | -7.53186 | -6.65 | -0.9 | -4.320311 | 184,233 |
CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H]3CCC[C@H](C)[C@@H]3C)CC2)cc1 | C14798845_decoy | MK14 | Decoy | 0 | -6.38267 | -4.28 | -3.58 | -3.993933 | 184,791 |
Cc1ccc(C(=O)N2CC[C@@]3(C2)NCc2ccccc2N/C3=[NH+]\C(C)(C)C)s1 | C65265960_decoy | MK14 | Decoy | 0 | -5.95298 | -4.26 | -0.62 | -2.635442 | 158,521 |
CC(C)CC(=O)Nc1ccc(NC(=O)NCc2nc3ccccc3s2)cc1 | C44031187_decoy | WEE1 | Decoy | 0 | -8.0814 | -8.64 | -0.99 | -10.966895 | 115,426 |
CCCCN1C(=[NH2+])[C@@H](c2ccc(Br)cc2F)[NH+]=C1C | C50987482_decoy | MK14 | Decoy | 0 | -5.2542 | -5.85 | -1.07 | -4.980242 | 170,309 |
Cc1ccc(OC[C@H](O)C[NH2+][C@H]2CCC[C@H](C)C2)c(Br)c1 | C37863114_decoy | MK14 | Decoy | 0 | -8.92291 | -5.27 | -1.45 | -4.865407 | 165,843 |
COc1cc(N2CCCC2)c(OC)cc1/C=C(/C#N)[C@@H]1[NH+]=c2ccc(C)cc2=[NH+]1 | C39964875_decoy | CXCR4 | Decoy | 0 | -9.72169 | -7.72 | -2.57 | -4.018188 | 83,501 |
CC(C)OC[C@@H](O)C[NH+](Cc1cccc(Cl)c1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 | C36146383_decoy | MK14 | Decoy | 0 | -7.09324 | -5.88 | -2.37 | -4.711018 | 161,547 |
CCc1ccc([C@H]2CN3C(=O)N(c4cccc(Cl)c4)C(=O)[C@]3(C)[C@@H]3[NH+]=c4ccccc4=C32)cc1 | C63373214_decoy | MK14 | Decoy | 0 | -6.33553 | -5.88 | -1.79 | -3.682635 | 187,915 |
C[C@H]1CCCC[NH+]1CCCNc1cc2oc3cc(C(C)(C)C)ccc3[nH]c2c2c(=O)c3ccccc3c(=O)c12 | C08738085_decoy | MK14 | Decoy | 0 | -10.4544 | -6.24 | -1.18 | -5.0903 | 191,772 |
O=C1C[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3cccs3)CC2=O)N1 | C04488915_decoy | MK14 | Decoy | 0 | -7.69136 | -4.97 | -1.4 | -3.256097 | 174,076 |
CCOc1ccc([C@@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccc(C)cc2)cc1OCC | C39912398_decoy | MK14 | Decoy | 0 | -7.74532 | -5.33 | -3.69 | -3.78453 | 187,109 |
COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)cc(C)c4)cc3N2)cc1OC | C03012106_decoy | WEE1 | Decoy | 0 | -8.37521 | -9.67 | -1.6 | -6.693167 | 113,196 |
C[C@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCN(S(=O)(=O)N2CCCCCC2)CC1 | C57614620_decoy | MK14 | Decoy | 0 | -8.5976 | -4.98 | -2.41 | -4.339102 | 192,966 |
Cc1ccc([C@H]2CSC[C@@H](C(=O)NCCCn3cc[nH+]c3)[NH2+]2)cc1 | C44170389_decoy | CXCR4 | Decoy | 0 | -8.04285 | -5.86 | -1.09 | -6.000874 | 85,064 |
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