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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@@H]2c3ccccc3C(=O)N12)C(C)C | C63383801_decoy | MK14 | Decoy | 0 | -8.06075 | -6.61 | -2.19 | -4.653674 | 176,912 |
CC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1 | C08558447_decoy | MK14 | Decoy | 0 | -6.90008 | -5.2 | -2.19 | -3.316988 | 186,316 |
CCN(CC)C(=O)c1c[nH+]c2snc(C)c2c1N1CCC(C(=O)Nc2ccc(C(C)C)cc2)CC1 | C65301359_decoy | MK14 | Decoy | 0 | -7.71118 | -4.85 | -2.44 | -3.67172 | 164,571 |
Cc1ccc(N2C(=O)[C@@H]3[C@H](CC4=c5ccccc5=[NH+]C4)N[C@]4(C(=O)Nc5ccc(C)cc54)[C@@H]3C2=O)cc1 | C63479889_decoy | MK14 | Decoy | 0 | -6.18338 | -5.7 | -1.01 | -3.914597 | 166,654 |
Cc1nn(C(C)(C)C)c2nc(C3CC3)cc(C(=O)N/N=C3/C[C@H]4CC[C@]3(C)C4(C)C)c12 | C59250221_decoy | MK14 | Decoy | 0 | -7.26371 | -5.19 | -2.24 | -3.517083 | 172,066 |
CCOC(=O)C1=C(CSc2nnc(C)n2-c2cccc(C)c2)NC(=O)N[C@H]1c1ccc(OC)cc1 | C09817546_decoy | MK14 | Decoy | 0 | -5.67674 | -4.47 | -1.98 | -3.008683 | 182,881 |
CCCC1CCC(C[NH3+])(N2CC[NH+]([C@@H](C)CC)CC2)CC1 | C55064830_decoy | CXCR4 | Decoy | 0 | -8.19407 | -6.18 | -0.55 | -7.246698 | 83,110 |
COc1cccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)c1OCc1ccc(F)cc1 | C00718366_decoy | WEE1 | Decoy | 0 | -8.37438 | -5.16 | -2.77 | -4.616849 | 115,955 |
Cc1cc(O)c(C[NH+]2C[C@H](C)C[C@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 | C09575564_decoy | MK14 | Decoy | 0 | -7.96861 | -5.78 | -0.76 | -3.472167 | 172,530 |
CC1=C(C(=O)OC(C)C)[C@@]2(C(=O)N1)C(C(=O)OC(C)C)=C(N)Oc1ccccc12 | C04517117_decoy | MK14 | Decoy | 0 | -5.10401 | -4.16 | -1.2 | -2.608678 | 181,672 |
CCOc1cc([C@H]2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O | C40058133_decoy | MK14 | Decoy | 0 | -7.14839 | -6.43 | -0.99 | -3.667801 | 167,508 |
C/C(=C1/SC(=O)N(c2cccc(C)c2C)C1=O)c1cccc(N)c1 | C39860000_decoy | MK14 | Decoy | 0 | -8.64636 | -9.02 | -1.4 | -7.577008 | 159,046 |
CCN(CC)c1ccc([C@H]2Nc3ccc(S(=O)(=O)NCCc4ccccc4)cc3[C@@H]3C=CC[C@@H]23)cc1 | C20696686_decoy | MK14 | Decoy | 0 | -8.00591 | -4.19 | -2.15 | -3.597808 | 165,686 |
COC(=O)[C@H]1[NH+]=c2cc(OC)ccc2=C1NC(=O)C[NH+]1C[C@]2(C)C[C@H]1C(C)(C)C2 | C38627020_decoy | CXCR4 | Decoy | 0 | -9.91509 | -8.51 | -1.47 | -4.397007 | 84,049 |
CCc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1 | C08844191_decoy | MK14 | Decoy | 0 | -7.42418 | -4.69 | -1.6 | -4.255662 | 193,332 |
CC(C)[C@H](Oc1ccccc1)C(=O)N1C[C@@H](C(=O)NCc2ccc(OC(F)(F)F)cc2)C2(CC[NH2+]CC2)C1 | C39599963_decoy | WEE1 | Decoy | 0 | -8.33744 | -7 | -1.71 | -6.127527 | 113,918 |
CCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1ccccc1C | C40740204_decoy | MK14 | Decoy | 0 | -8.04152 | -5.83 | -2.74 | -5.084032 | 175,808 |
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(C[NH+]2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O | C09777860_decoy | MK14 | Decoy | 0 | -7.12181 | -5.95 | -2.25 | -3.920268 | 164,078 |
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CS(=O)(=O)Cc1csc(C(C)(C)C)n1 | C46184558_decoy | MK14 | Decoy | 0 | -7.77532 | -3.94 | -4.5 | -3.183408 | 173,850 |
Cc1ccc(CC(=O)N2C[C@@H](C(=O)NCc3ccc(Cl)c(Cl)c3)C3(CC[NH2+]CC3)C2)cc1 | C39609807_decoy | MK14 | Decoy | 0 | -6.65251 | -5.83 | -3.04 | -4.799492 | 190,089 |
CC[C@@H](O)C[NH+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(OC)cc1)CC(C)C | C35778877_decoy | MK14 | Decoy | 0 | -7.79013 | -5.87 | -3.02 | -4.355631 | 188,943 |
COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)CSc2ncc(C#N)c(N)n2)cc1 | C09951617_decoy | MK14 | Decoy | 0 | -5.91377 | -7.94 | -1.62 | -5.02283 | 184,632 |
O=[N+]([O-])c1ccc2nc(/N=C(\[O-])C[NH2+]C3CCCC3)sc2c1 | C21264824_decoy | MK14 | Decoy | 0 | -7.43451 | -4.48 | -1.35 | -4.716373 | 182,286 |
O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Br)cc1)N/N=C/C=C/c1ccco1 | C02320895_decoy | MK14 | Decoy | 0 | -7.71707 | -5.92 | -2.1 | -4.114721 | 180,333 |
CCSc1nn(CC)c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3 | C15839029_decoy | MK14 | Decoy | 0 | -7.93962 | -5.01 | -1.93 | -3.595975 | 187,549 |
COc1ccc2c(c1)=C1CCN(C(=O)Nc3cccc(Br)c3)[C@H](c3ccc(C)cc3)[C@H]1[NH+]=2 | C63573414_decoy | MK14 | Decoy | 0 | -5.79427 | -5.06 | -2.77 | -3.079484 | 191,866 |
CCc1ccc(C2=N[C@H](c3cccc(Cl)c3)[NH2+][C@H](c3cc(Cl)ccc3O)C2)cc1 | C20765025_decoy | MK14 | Decoy | 0 | -7.10146 | -4.79 | -2.72 | -3.186844 | 167,097 |
CCc1ccccc1NC(=O)CSc1nc(N)c2c3c(sc2n1)C[C@H](C)CC3 | C22516316_decoy | MK14 | Decoy | 0 | -8.62806 | -5.55 | -3.53 | -4.541336 | 172,099 |
O=C(N/N=C/c1c[nH]c2ccccc12)NC12CC3CC(CC(C3)C1)C2 | C04878613_decoy | MK14 | Decoy | 0 | -8.36673 | -5.61 | -2.45 | -4.634101 | 186,277 |
CC[NH+]1[C@@H](SCc2nc3cc(C(=O)[O-])ccc3c(=O)[nH]2)NN[C@@H]1c1cccc(Cl)c1 | C39724316_decoy | MK14 | Decoy | 0 | -7.15353 | -5.92 | -3.29 | -3.602246 | 176,600 |
CC1CC[NH+](Cc2ccc(Nc3nc4c(c(=O)[nH]3)CCCC4)cc2)CC1 | C41604901_decoy | MK14 | Decoy | 0 | -8.2304 | -5.49 | -1.75 | -3.584834 | 188,339 |
Nc1cc(N)nc(SC[C@H]2COc3ccccc3O2)n1 | C40414856_decoy | WEE1 | Decoy | 0 | -8.46748 | -7.47 | -1.01 | -6.705891 | 112,722 |
O=C(N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)OCC(=O)N1CCCc2ccccc21)c1ccc(F)cc1 | C63229072_decoy | MK14 | Decoy | 0 | -7.21715 | -6.93 | -4.14 | -4.958233 | 164,568 |
C[NH+](Cc1ccc(Br)o1)[C@H](C(N)=O)c1ccccc1 | C30217327_decoy | MK14 | Decoy | 0 | -8.30549 | -4.71 | -2.87 | -3.874855 | 168,080 |
O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc(Br)cs1 | C18173285_decoy | MK14 | Decoy | 0 | -8.08991 | -4.59 | -1.64 | -4.013132 | 178,148 |
Nc1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(=[NH2+])cc-3oc2c1 | C20111388_decoy | MK14 | Decoy | 0 | -5.07489 | -5.4 | -2.22 | -2.597776 | 176,532 |
CC(C)CN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3C(C)(C)C)c2cc(Cl)ccc21 | C32091745_decoy | MK14 | Decoy | 0 | -6.26782 | -4.57 | -1.53 | -2.758236 | 175,313 |
C(=C/c1ccccc1)\CN1CCN(c2cccc[nH+]2)CC1 | C19633356_decoy | MK14 | Decoy | 0 | -7.09886 | -5.72 | -2.12 | -4.169315 | 158,628 |
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1 | C36386045_decoy | MK14 | Decoy | 0 | -8.57672 | -7.32 | -2.94 | -6.780108 | 181,856 |
CC[NH+](CC)CCC[NH2+]CC(=O)N1CCc2sccc2C1 | C35099763_decoy | CXCR4 | Decoy | 0 | -8.43753 | -6.99 | -0.69 | -7.15497 | 84,742 |
COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(C)c3)=C([O-])C(=O)N2CCO)cc(Br)c1O | C40093378_decoy | MK14 | Decoy | 0 | -6.81709 | -5.34 | -3.74 | -3.549549 | 186,605 |
CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C2=c3ccccc3=[NH+]C2)cc1 | C63182709_decoy | MK14 | Decoy | 0 | -6.01605 | -4.64 | -3.87 | -3.182603 | 192,313 |
CCOC(=O)c1sc(NC(=O)CSc2nc(N)c3c4c(sc3n2)CCCC4)nc1C | C02338882_decoy | MK14 | Decoy | 0 | -10.6745 | -5.46 | -2.19 | -5.239393 | 186,710 |
CCCC1CC[NH+](Cc2nc(NN)ccc2Cl)CC1 | C61638822_decoy | MK14 | Decoy | 0 | -8.83028 | -6.18 | -2.03 | -7.455521 | 159,215 |
C=CCSc1nc(N2CC[NH+](CC(N)=O)CC2)c2c(-c3ccccc3)csc2n1 | C34774253_decoy | MK14 | Decoy | 0 | -9.84558 | -7.42 | -2.76 | -10.028204 | 183,541 |
CC(=O)N1CCC([NH2+]C[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3c2cc(C3CCCC3)nc(C)n2)CC1 | C39960776_decoy | CXCR4 | Decoy | 0 | -10.3718 | -8.77 | -1.57 | -8.410548 | 85,102 |
COC(=O)[C@@H]1CC2=C3CC=CC=C3N=C2[C@H]2C[C@@H]([NH2+]CCNC(C)=O)C[C@@H](c3ccc(Cl)c(F)c3)N21 | C39560803_decoy | MK14 | Decoy | 0 | -8.63059 | -5.44 | -3.82 | -3.758028 | 165,589 |
COc1ccc(C2=NN(c3nc4ccccc4s3)C(=O)/C2=C\NC2Cc3ccccc3C2)cc1 | C21345138_decoy | MK14 | Decoy | 0 | -9.4569 | -5.84 | -2.63 | -4.698249 | 184,546 |
Cc1cccc(NC(=O)N(CC(C)C)[C@H](C)c2nc3ccccc3c(=O)n2C)c1 | C35026854_decoy | MK14 | Decoy | 0 | -5.6409 | 2.21 | -4.62 | -0.98342 | 190,800 |
CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1C(=O)NC2(CCC(C(C)(C)C)CC2)C1=O | C60195700_decoy | MK14 | Decoy | 0 | -6.52913 | -7.36 | -3.52 | -5.838346 | 163,967 |
CC(=O)Nc1ccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@H]2Nc2cccc(Cl)c2)cc1 | C39977540_decoy | WEE1 | Decoy | 0 | -9.34236 | -10.14 | -2.48 | -8.74181 | 111,697 |
C[C@H](NC(=O)N1CCO[C@H](c2ccccc2F)C1)c1ccc(Cl)s1 | C67045583_decoy | MK14 | Decoy | 0 | -8.63519 | -4.32 | -1.98 | -3.698786 | 188,819 |
CNC(=O)NC(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2 | C08629204_decoy | MK14 | Decoy | 0 | -7.38775 | -7.88 | -2.42 | -5.68403 | 168,674 |
CCC[NH2+]CC1(C[NH+](C)Cc2csc(Br)c2)CCOCC1 | C52197461_decoy | CXCR4 | Decoy | 0 | -8.63365 | -6.25 | -1.46 | -7.498804 | 85,518 |
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(Br)c(OCC(N)=O)c(OC)c1 | C20406736_decoy | MK14 | Decoy | 0 | -6.54905 | -3.57 | -3.02 | -3.980525 | 191,245 |
C[C@H](NS(=O)(=O)c1ccc(Br)s1)c1ccc(N)cc1 | C37178260_decoy | MK14 | Decoy | 0 | -6.64092 | -5.9 | -2.26 | -3.565296 | 159,439 |
C[C@@]12CC[C@@H]3[C@H](CC=C4C=C([NH+]5CCCCC5)CC[C@@]43C)[C@H]1C/C(=C/N1CCCCC1)C2=O | C17002238_decoy | MK14 | Decoy | 0 | -9.07983 | -0.01 | -1.28 | -2.235686 | 173,231 |
COc1ccc([C@@H]2NC(=O)c3c(sc4c3CC[C@@H](C)C4)N2)cc1I | C17086083_decoy | MK14 | Decoy | 0 | -9.83139 | -4.59 | -1.59 | -3.427896 | 170,806 |
C[C@H]1CCC[NH+](Cc2ccccc2CN[C@@H](C)C(=O)Nc2ccccc2C#N)C1 | C56156187_decoy | MK14 | Decoy | 0 | -6.08983 | -5.6 | -3.35 | -3.770688 | 169,642 |
CN(C)c1ccc(/C=C(/NC(=O)C(C)(C)C)C(=O)NC(C)(C)C)cc1 | C39882038_decoy | MK14 | Decoy | 0 | -7.59477 | -4.07 | -5.01 | -3.535609 | 187,000 |
O=S(=O)(c1ccc(F)c(F)c1)N1CCO[C@H](c2ccccc2F)C1 | C66933766_decoy | MK14 | Decoy | 0 | -7.93571 | -6.02 | -1.39 | -4.047681 | 174,219 |
Cc1ccc(O[C@@H](C)CNC(=O)[C@H]2CN(C(=O)c3ccc(-c4ccccc4)o3)CC23CC[NH2+]CC3)cc1 | C39666247_decoy | MK14 | Decoy | 0 | -7.17159 | -6.26 | -2.19 | -4.446638 | 192,304 |
O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1ccc(Cc2nc3ccccc3s2)cc1 | C24960196_decoy | MK14 | Decoy | 0 | -10.1861 | -5.99 | -2.62 | -4.481807 | 183,699 |
CC(C)[C@@H](CNC(=O)[C@@H](C)Sc1nncs1)[NH+]1CCc2ccccc2C1 | C52531755_decoy | MK14 | Decoy | 0 | -9.05316 | -4.66 | -4.69 | -5.48283 | 160,652 |
Cc1ccc(NC(=O)[C@H]2N=N[C@@H](COCC(=O)NCCC3=c4cc(C)ccc4=[NH+]C3)S2)cc1 | C64538815_decoy | MK14 | Decoy | 0 | -8.63901 | -6.03 | -2.43 | -5.620485 | 182,571 |
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1 | C19898405_decoy | MK14 | Decoy | 0 | -6.58945 | -5.37 | -4.28 | -3.986342 | 176,035 |
O=C1[C@H]2[C@H](C(=O)N1c1ccc(Cl)cc1)[C@H](/C=C/c1ccccc1)N1CSC[C@H]21 | C13395528_decoy | MK14 | Decoy | 0 | -9.48536 | -8.26 | -2.66 | -8.91746 | 173,220 |
C[NH+](CC(=O)Nc1ccc(N)cc1Br)Cc1csc(Br)c1 | C42360430_decoy | MK14 | Decoy | 0 | -6.42941 | -5.44 | -2.71 | -4.019276 | 159,490 |
O=S(=O)(c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1c[nH]c3ccccc13)N2)N1CCOCC1 | C14544778_decoy | MK14 | Decoy | 0 | -7.62933 | -5.9 | -1.01 | -3.618313 | 175,488 |
COc1ccc(C[NH2+]CC[C@]2(O)C[C@@H](C)[NH+](C)C[C@H]2C)cc1OC | C04539323_decoy | CXCR4 | Decoy | 0 | -8.18364 | -7.99 | -4.56 | -8.207467 | 83,702 |
CC1=C(C)C[C@H](c2cn(-c3ccccc3)nn2)SC1 | C03844530_decoy | MK14 | Decoy | 0 | -7.02389 | -7.09 | -0.73 | -5.954912 | 169,972 |
COc1cc(C[NH3+])c([N+](=O)[O-])cc1OCc1ccc(Br)s1 | C37709246_decoy | MK14 | Decoy | 0 | -6.92267 | -3.89 | -0.31 | -3.275791 | 188,884 |
CCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)[C@@H]2c1ccc(OC)cc1OC | C38657190_decoy | MK14 | Decoy | 0 | -5.7039 | -6.2 | -3.52 | -4.294996 | 181,196 |
CCO[C@@H]1CN(c2ccccc2O)[C@]2(CC[C@H](Cc3ccccc3)C2)C1 | C39503707_decoy | MK14 | Decoy | 0 | -5.80905 | -4.64 | -2.76 | -2.93462 | 185,263 |
Cc1ccc(NC(=O)COc2cc(C)c3c(c2)O[C@]2(C[C@H]3c3ccccc3)CC(C)(C)NC(=O)N2)cc1 | C01421141_decoy | WEE1 | Decoy | 0 | -9.12223 | -11.03 | -0.87 | -9.065371 | 115,319 |
CC[NH+](C)CC[NH2+]C[C@H](O)COc1ccc(Br)cc1 | C54112238_decoy | CXCR4 | Decoy | 0 | -8.31869 | -5.92 | -1.63 | -6.607354 | 83,168 |
FC(F)(F)c1c[nH+]c(N2CCCN(C(=S)Nc3ccc(Cl)c(Cl)c3)CC2)c(Cl)c1 | C04480585_decoy | WEE1 | Decoy | 0 | -8.21735 | -5.2 | -1.98 | -4.792282 | 116,054 |
CCCC[NH+](C)Cc1c(O)cc(C)c2c1O/C(=C\c1cccnc1)C2=O | C41584013_decoy | CXCR4 | Decoy | 0 | -8.33531 | -8.05 | -2.69 | -4.008738 | 82,915 |
CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N(C)c2ccccc2)C(=O)CCS3)CC1 | C64965520_decoy | MK14 | Decoy | 0 | -7.03296 | -5.88 | -2.88 | -4.808568 | 189,270 |
COc1cc(C[NH2+]CCCSc2nnnn2C)cc(Br)c1OCc1ccc2c(c1)OCO2 | C20876807_decoy | MK14 | Decoy | 0 | -10.0872 | -7.96 | -4.42 | -9.986485 | 181,550 |
Cc1ccc(S(=O)(=O)CNC(=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N(C)C(=O)c2c(O)cccc2O)cc1 | C36531124_decoy | MK14 | Decoy | 0 | -5.16472 | -6.81 | -4.61 | -3.766626 | 191,301 |
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NNC(=O)c1ccccc1Cl | C08641513_decoy | MK14 | Decoy | 0 | -8.9732 | -7.69 | -1.41 | -7.930916 | 186,124 |
O=c1[nH]c2ccc([C@H](O)c3c(F)cccc3F)cc2o1 | C40259014_decoy | MK14 | Decoy | 0 | -4.92699 | -4.68 | -0.11 | -2.383149 | 158,943 |
O=C(NCc1ccc(F)cc1)N1CCC2=c3cc(Cl)ccc3=[NH+][C@@H]2[C@@H]1c1ccc(F)cc1 | C63572676_decoy | MK14 | Decoy | 0 | -5.74578 | -4.99 | -1.6 | -2.922029 | 172,161 |
Cn1nc(C(F)(F)F)c(C[C@H]([NH3+])CO)c1Oc1ccc(Cl)cc1 | C44465465_decoy | CXCR4 | Decoy | 0 | -7.47049 | -7.87 | -2 | -8.335398 | 84,664 |
C[C@H](CCC[NH2+]C(C)(C)C)[NH+](C)Cc1ccc(Br)cc1 | C52371813_decoy | CXCR4 | Decoy | 0 | -8.30212 | -6.74 | -0.95 | -7.593493 | 83,812 |
Cc1cc(=O)oc2c(OCC(=O)N3C[C@@H](C(=O)NCCS)C4(CC[NH2+]CC4)C3)cccc12 | C39662129_decoy | MK14 | Decoy | 0 | -8.65146 | -4.68 | -3.5 | -4.077647 | 168,597 |
O=C(c1ccsc1)N1CC[C@]2(C1)NCc1ccccc1N/C2=[NH+]\C1CCCC1 | C65265895_decoy | MK14 | Decoy | 0 | -6.21271 | -4.11 | -1.59 | -2.641969 | 158,421 |
O=C(CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3)NC(=O)NC1CC1 | C11069857_decoy | WEE1 | Decoy | 0 | -8.1817 | -7.98 | -3.14 | -10.859902 | 113,113 |
C[C@H]1[C@@H]2CC[C@@H]3[C@@H]4CC=C5C[C@@H]([NH+](C)C)CC[C@@]5(C)[C@@H]4CC[C@@]32C[NH+]1C | C13783786_decoy | CXCR4 | Decoy | 0 | -9.00362 | -5.3 | -2.26 | -4.415536 | 83,643 |
[O-]/C(C[NH+]1CCC[C@H]1c1ccc2c(c1)OCCO2)=N\c1nc(-c2c[nH]c3ccccc23)cs1 | C49770902_decoy | MK14 | Decoy | 0 | -7.60608 | -5.77 | -1.26 | -3.885779 | 174,017 |
C[C@H]1CCc2c(sc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Cl)cc3)c2C(N)=O)C1 | C08928273_decoy | MK14 | Decoy | 0 | -8.06998 | -6.15 | -1.63 | -4.061464 | 161,774 |
COc1cc(OC)c([C@H]2OC(CSC3[NH+]=c4ccccc4=[NH+]3)=NN2C(C)=O)cc1OC | C64819868_decoy | MK14 | Decoy | 0 | -7.67165 | -4.12 | -2.07 | -3.371477 | 158,618 |
CCOC(=O)C1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3ccc(N)cn23)CC1 | C36270867_decoy | WEE1 | Decoy | 0 | -7.8193 | -8.01 | -1.07 | -9.265888 | 111,115 |
Cc1noc(C)c1S(=O)(=O)N1CC[NH+](CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)CC1 | C09737326_decoy | MK14 | Decoy | 0 | -6.6937 | -5.94 | -0.87 | -4.295603 | 168,631 |
Cc1ccc(OC[C@@H](O)C[NH+](Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1C | C40314927_decoy | MK14 | Decoy | 0 | -7.46692 | -5.66 | -2.51 | -4.043743 | 174,352 |
O=C(C[NH+]1CCc2nc(N3CCCCC3)[nH]c(=O)c2C1)NCc1cccs1 | C19343727_decoy | MK14 | Decoy | 0 | -8.45652 | -7.14 | -3.65 | -10.300732 | 188,979 |
CC[NH+](CC)[C@@H](CNC(=O)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2)c1ccc(OC)cc1 | C40988460_decoy | MK14 | Decoy | 0 | -10.1873 | -5.13 | -0.73 | -5.398855 | 157,910 |
CC1=C([C@H](C)NC(=O)[C@H]2CN(C(=O)C3=C(C)NO[C@@H]3c3cc(C)on3)CC23CC[NH2+]CC3)[C@@H](C)N=N1 | C39674458_decoy | MK14 | Decoy | 0 | -6.58952 | -5.3 | -2.17 | -3.255889 | 168,646 |
O=C(COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Cl)c1ccc(Cl)cc1 | C18243942_decoy | MK14 | Decoy | 0 | -5.53937 | -5.81 | -2.63 | -3.851927 | 183,745 |
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