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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1 | C02461106_decoy | MK14 | Decoy | 0 | -4.93645 | -6.1 | -1.6 | -3.90608 | 161,651 |
CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C(C(=O)OC)=C(C)N2 | C07990960_decoy | MK14 | Decoy | 0 | -9.76842 | -4.22 | -2.28 | -4.032911 | 187,231 |
CC1(C)C[C@@]2(C[C@@H](c3ccccc3)c3ccc(O)cc3O2)NC(=S)N1 | C13571046_decoy | MK14 | Decoy | 0 | -4.78332 | -5.36 | -0.78 | -2.321236 | 165,164 |
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O | C35973779_decoy | MK14 | Decoy | 0 | -8.18982 | -5.09 | -2.41 | -4.358205 | 186,932 |
Cc1cccc(CNC2=[NH+]CCNC23CCN(S(=O)(=O)c2ccc(C)cc2C)CC3)c1 | C65074817_decoy | MK14 | Decoy | 0 | -6.99686 | -6.05 | -3.41 | -3.557378 | 168,465 |
Nc1nc(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc2ccccc12 | C18269089_decoy | MK14 | Decoy | 0 | -8.9557 | -5.67 | -1.8 | -4.268045 | 183,241 |
C[C@@H](c1ccc(Cl)cc1)[NH+](C)Cc1nc(-c2cc(Br)cs2)no1 | C40157200_decoy | CXCR4 | Decoy | 0 | -9.20793 | -7.04 | -1.43 | -7.009416 | 83,916 |
CN1C(=O)[C@@]2(C(C#N)=C(N)C(C#N)(C#N)C3=CC[C@H](C(C)(C)C)C[C@H]32)c2ccccc21 | C19853163_decoy | MK14 | Decoy | 0 | -5.37028 | -5.65 | -1.9 | -2.320798 | 192,548 |
Cc1cc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)C2)c(C)c1 | C20762449_decoy | WEE1 | Decoy | 0 | -9.99615 | -8.15 | -2.4 | -8.91565 | 114,120 |
Cc1cc(C(=O)[C@@H](C)Sc2nc(N)nc(N)n2)c(C)n1-c1ccc(Cl)cc1 | C05635891_decoy | MK14 | Decoy | 0 | -7.7058 | -5.98 | -0.97 | -4.730812 | 182,430 |
COc1ccc(/N=C2\S/C(=C\c3cc(OC)c(O)cc3Br)C(=O)N2CC(C)C)cc1 | C15009581_decoy | MK14 | Decoy | 0 | -7.5354 | -4.74 | -1.48 | -3.818861 | 193,486 |
C[C@H]1CCC[NH+]([C@@H](C)CNC(=O)NC[C@@H]2CCN(c3ccccc3)C2)C1 | C49198170_decoy | MK14 | Decoy | 0 | -8.67334 | -6.33 | -3.07 | -3.883343 | 175,208 |
CCc1ccc(C[NH+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccc(COC)o4)n3CC2)cc1 | C12039562_decoy | MK14 | Decoy | 0 | -7.25608 | -6.46 | -1.03 | -4.184904 | 183,427 |
COC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1 | C59122224_decoy | MK14 | Decoy | 0 | -6.06903 | -6.06 | -2.52 | -4.274857 | 183,318 |
CCn1c(C[NH2+]C(c2ccccc2)c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 | C09467229_decoy | MK14 | Decoy | 0 | -8.38572 | -6.09 | -3.44 | -5.831376 | 188,574 |
COC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCCC3 | C01244712_decoy | MK14 | Decoy | 0 | -6.53655 | -4.1 | -3.53 | -2.545931 | 180,975 |
O=C(N[C@@H](CC1=c2cccnc2=[NH+]C1)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1 | C52634536_decoy | MK14 | Decoy | 0 | -7.43678 | -5.27 | -3.52 | -3.973652 | 168,348 |
Cc1cccc(S(=O)(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C(=O)N[C@H](C)c2ccc(F)c(F)c2)c1 | C63853239_decoy | MK14 | Decoy | 0 | -6.87162 | -6.08 | -2.27 | -4.717446 | 192,317 |
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(/C=N/NC(=O)CCCO)c3ccccc32)cc1 | C59382349_decoy | WEE1 | Decoy | 0 | -7.22234 | -5.93 | -4.04 | -4.349826 | 116,000 |
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)c1 | C02198504_decoy | WEE1 | Decoy | 0 | -8.84565 | -10.17 | -3.58 | -7.770899 | 114,805 |
[NH3+]C[C@H](c1ccc(Br)o1)N1CCO[C@H]2CCCC[C@@H]21 | C43424977_decoy | MK14 | Decoy | 0 | -7.12184 | -5.5 | -2.77 | -2.85335 | 158,854 |
CCC1(CC)CN([C@@H]2c3ccccc3C3(CC[NH2+]CC3)[C@H]2O)CCO1 | C23431759_decoy | MK14 | Decoy | 0 | -6.40629 | -4.82 | -4.89 | -2.35379 | 168,079 |
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(Br)c2)c(Cl)c1 | C16386202_decoy | MK14 | Decoy | 0 | -7.8079 | -4.69 | -1.15 | -4.299658 | 169,092 |
Cc1ccc2c(c1)=[NH+][C@@H](SCC(=O)N1CCC3(CC1)C[C@@H]3C(=O)Nc1ccc(F)c(F)c1)[NH+]=2 | C64002166_decoy | CXCR4 | Decoy | 0 | -9.02209 | -9.37 | -2.66 | -9.519112 | 85,573 |
NC(=O)Cc1ccc(OCC(=O)NC[C@H]2CCC[NH+]2CC2CCCCC2)cc1 | C67202528_decoy | MK14 | Decoy | 0 | -8.42896 | -4.95 | -3.5 | -4.798726 | 183,417 |
COc1ccc([C@@H](NC(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C(C)C)cc1 | C22064006_decoy | MK14 | Decoy | 0 | -6.66966 | -5.07 | -2.28 | -3.568681 | 162,738 |
O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1nc(-c2cc(F)ccc2F)cs1 | C24951959_decoy | MK14 | Decoy | 0 | -8.35598 | -5.46 | -1.84 | -4.462474 | 166,948 |
Cc1cccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)Nc3ccc(F)cc3)c2)c1 | C33009242_decoy | WEE1 | Decoy | 0 | -8.40374 | -6.26 | -1.2 | -5.044846 | 113,235 |
CCOC(=O)[C@@H]1[NH+]=c2ccc(OCC)cc2=C1NC(=O)C[NH+]1C[C@@H](C)C[C@H](C)C1 | C39015719_decoy | MK14 | Decoy | 0 | -7.07383 | -7.04 | -2.3 | -4.452792 | 161,689 |
COc1ccc(CCNC(=O)CSc2n[nH]c(N/N=C/c3ccc(C)cc3)n2)cc1 | C59019566_decoy | MK14 | Decoy | 0 | -8.06619 | -6.68 | -2.98 | -5.329078 | 182,962 |
CCC[NH+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COc1ccccc1C | C36309809_decoy | MK14 | Decoy | 0 | -8.39841 | -5.91 | -3.38 | -5.030789 | 167,303 |
Cc1ccc([C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C)C(=O)c2c(O)cccc2O)cc1 | C36531199_decoy | MK14 | Decoy | 0 | -5.51067 | -4.9 | -2.57 | -3.138614 | 165,097 |
C[C@H]1Cc2cc(C(=O)OCc3nc(N)c4c5c(sc4n3)CCCCC5)ccc2N1S(C)(=O)=O | C36648454_decoy | MK14 | Decoy | 0 | -8.13801 | -5.93 | -2.4 | -3.914835 | 191,150 |
Cc1cc(C)c(NS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2C)c(Cl)c1 | C12209173_decoy | MK14 | Decoy | 0 | -6.75131 | -4.85 | -3.59 | -3.134139 | 189,929 |
C[C@H]([NH3+])[C@@H](c1ccc(Br)cc1)N1CCC[NH+](C)CC1 | C42952597_decoy | CXCR4 | Decoy | 0 | -8.00972 | -6.98 | -1.45 | -8.576754 | 83,113 |
CCOCCOc1cccc2c1N[C@@H](c1cccc(Cl)c1)[C@H]1CC=C[C@H]21 | C14460581_decoy | MK14 | Decoy | 0 | -8.68173 | -5.34 | -2.57 | -4.89242 | 185,294 |
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(CCNS(C)(=O)=O)s2)C1=O | C23949672_decoy | MK14 | Decoy | 0 | -9.34225 | -5.16 | -2.12 | -4.730912 | 179,192 |
CC(C)(C)[NH+]1CCCN(C(=O)/C=C/c2cccs2)CC1 | C63725877_decoy | MK14 | Decoy | 0 | -6.78525 | -4.09 | -0.35 | -3.85134 | 158,666 |
Cc1cc(NS(=O)(=O)c2c[nH]nc2N)ccc1Br | C37558228_decoy | MK14 | Decoy | 0 | -5.5731 | -6.33 | -0.65 | -3.387817 | 176,536 |
Cc1cc(OC[C@H](O)C[NH2+]C[C@H](C)O)c(C(C)C)cc1Cl | C02624425_decoy | CXCR4 | Decoy | 0 | -9.38371 | -7.91 | -1.65 | -10.932066 | 84,488 |
O=[N+]([O-])c1ccc(N2CCCC[C@@H]2[C@@H]2CCC[NH2+]2)c(Br)c1 | C63190638_decoy | MK14 | Decoy | 0 | -6.32952 | -6.66 | -0.79 | -3.047649 | 166,007 |
CCO[C@H]1CC(=O)c2c(c3nc4cccc(Cc5ccccc5)c4cc3c(=O)n2Br)N1 | C39456044_decoy | MK14 | Decoy | 0 | -8.34418 | -5.57 | -0.84 | -3.691975 | 158,101 |
O=C(c1ccccc1)[C@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[NH+]12 | C08914332_decoy | MK14 | Decoy | 0 | -5.26523 | -6.6 | -2.75 | -3.232039 | 170,524 |
Cc1ccc(SCc2cc(=O)[nH]c(N3C[C@H](C)C[C@@H](C)C3)n2)cc1 | C22451348_decoy | MK14 | Decoy | 0 | -7.86515 | -5.9 | -0.51 | -4.207066 | 188,796 |
Cc1cc(C)c(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCC3)cc2C(=O)[O-])c(C)c1 | C13192111_decoy | WEE1 | Decoy | 0 | -8.66709 | -9.41 | -4.56 | -7.655313 | 112,862 |
CC[C@@H](C)Oc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1 | C08695587_decoy | MK14 | Decoy | 0 | -6.57667 | -6.24 | -3.14 | -3.80199 | 180,522 |
O=C(NC[C@H](O)c1ccccc1)C1=CC2=c3ccccc3=[NH+][C@H]2C(c2ccccc2)=N1 | C39024846_decoy | MK14 | Decoy | 0 | -8.93548 | -5.75 | -1.92 | -4.179631 | 157,791 |
O=C(NCc1ccc(-n2cccc2)cc1)[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)o2)CC12CC[NH2+]CC2 | C39690341_decoy | MK14 | Decoy | 0 | -4.91235 | -8.03 | -2.11 | -5.240053 | 179,959 |
CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(/C(N)=N/O)(C4)C3)C[C@H]1COc1ccc(C(F)(F)F)cn1 | C36286258_decoy | WEE1 | Decoy | 0 | -8.2269 | -7.98 | -1.39 | -7.012547 | 111,341 |
Cc1c[nH]c2cccc(OC[C@@H](O)CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c12 | C20461866_decoy | MK14 | Decoy | 0 | -6.92997 | -5.55 | -2.35 | -3.868529 | 168,751 |
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C(C)C)cc1)Nc1ccccc1-2 | C02874094_decoy | MK14 | Decoy | 0 | -8.30802 | -5.42 | -3.01 | -4.073699 | 175,228 |
COc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Cl)c1OCc1ccc(Cl)cc1Cl | C23469522_decoy | CXCR4 | Decoy | 0 | -9.68614 | -6.39 | -1.64 | -7.499937 | 82,812 |
O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1ccc(O)c(C(=O)[O-])c1 | C54360702_decoy | MK14 | Decoy | 0 | -8.6411 | -8.16 | -1.04 | -5.131049 | 186,613 |
Cc1c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cccc1[N+](=O)[O-] | C09064589_decoy | MK14 | Decoy | 0 | -6.35221 | -7.87 | -1.71 | -4.241363 | 177,078 |
COc1ccc2cc(C[NH+](C)CC(C)C)c(N)nc2c1 | C50812957_decoy | CXCR4 | Decoy | 0 | -7.95654 | -6.96 | -0.53 | -6.798943 | 85,421 |
Cc1ccc(C(=O)N(CC[NH+](C)C)CC(=O)Nc2nc(-c3ccc(Cl)cc3)cn2-c2cccc(C)c2)cc1 | C36052034_decoy | MK14 | Decoy | 0 | -9.2169 | -6.1 | -3.24 | -5.95866 | 165,255 |
COc1ccc(CCN2C(=O)[C@@H]3N=NC(c4cc(Cl)c(C)cc4O)=C3[C@H]2c2ccc(SC)cc2)cc1 | C08845393_decoy | MK14 | Decoy | 0 | -7.98509 | -5.68 | -4.13 | -4.033964 | 179,568 |
CC(C)[C@@H](NC(=O)CN1C(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C1=O)c1ccc2c(c1)OCCO2 | C63996764_decoy | MK14 | Decoy | 0 | -5.37748 | -6.58 | -2.38 | -3.516626 | 183,119 |
O=C1Nc2ccccc2Oc2cc(Oc3ccc(Cl)cc3)c(S(=O)(=O)N3CCCC3)cc21 | C64986552_decoy | MK14 | Decoy | 0 | -6.20312 | -7.14 | -3.97 | -4.446522 | 177,620 |
O=C(/C=C/c1ccccc1Cl)N[C@H]1CCCC[C@H]1NC(=O)/C=C/c1ccccc1Cl | C13981465_decoy | MK14 | Decoy | 0 | -9.02831 | -4.15 | -1.86 | -4.603109 | 164,797 |
Cc1cc(C)c2c(n1)sc1c(=O)n(/N=C/c3ccccc3)c(C)nc12 | C00160435_decoy | MK14 | Decoy | 0 | -8.42581 | -5.55 | -0.87 | -3.665804 | 174,838 |
O=C(NCC1(N2CCOCC2)CCCCC1)c1sc2cc(F)ccc2c1Cl | C23736563_decoy | MK14 | Decoy | 0 | -8.98636 | -5.56 | -1.59 | -5.701612 | 185,450 |
Cc1ccc(O)c(C(=O)c2coc(=[NH2+])c(C(=O)Nc3ccc(F)c(Cl)c3)c2)c1 | C06683913_decoy | MK14 | Decoy | 0 | -9.5818 | -5.61 | -0.28 | -4.415468 | 167,627 |
C[C@@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)c1cc(Br)cnc1NN | C41069948_decoy | MK14 | Decoy | 0 | -8.93784 | -5.02 | -1.47 | -3.901869 | 174,055 |
Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]C1CCCCC1)C2 | C14746989_decoy | MK14 | Decoy | 0 | -6.91569 | -4.89 | -4.24 | -3.169223 | 167,777 |
Cc1ccc2c(c1)=C1S[C@@H](C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)C=C1C(=O)[NH+]=2 | C63490522_decoy | CXCR4 | Decoy | 0 | -8.34652 | -8.37 | -4.23 | -3.7958 | 85,673 |
Oc1ccc(Br)cc1/C=N/Nc1nc(SCc2nnc(C3CCC3)o2)n[nH]1 | C59879540_decoy | MK14 | Decoy | 0 | -9.7905 | -4.92 | -4.97 | -4.87863 | 181,812 |
COCC1=C(C#N)[C@H](SS[C@@H]2[NH2+]C(C)=CC(COC)=C2C#N)[NH2+]C(C)=C1 | C03085640_decoy | MK14 | Decoy | 0 | -9.31591 | -4.09 | -3.59 | -4.014807 | 157,824 |
CC1(C)O[C@@H]2C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@]2(c2ccn[nH]2)O1 | C05295854_decoy | WEE1 | Decoy | 0 | -6.84835 | -5.19 | -1.8 | -2.708057 | 116,690 |
C[C@@H](CCc1ccc(O)cc1)NC(=O)C(=O)Nc1cccc2ncccc12 | C41222977_decoy | MK14 | Decoy | 0 | -7.95117 | -6.08 | -1.66 | -4.917771 | 189,093 |
CCn1c2ccccc2c2cc(CN(C)C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc21 | C09835775_decoy | MK14 | Decoy | 0 | -7.47641 | -4.97 | -0.83 | -3.563479 | 175,288 |
COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCC(N)=O | C00678005_decoy | MK14 | Decoy | 0 | -7.71928 | -5.23 | -0.98 | -4.493699 | 191,672 |
COc1ccc(-c2noc(C[NH+]3CCC(C(=O)N[C@@H]4CC(C)(C)Oc5ccc(OC)cc54)CC3)n2)cc1 | C30981008_decoy | WEE1 | Decoy | 0 | -9.68882 | -9.04 | -3.59 | -7.554844 | 116,268 |
Cc1nc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c(C#N)c(C)c1C | C05172511_decoy | WEE1 | Decoy | 0 | -7.67479 | -9.09 | -3.29 | -7.181628 | 112,262 |
CCCC[NH+](CC)Cc1ccc(CNS(=O)(=O)c2cc3[nH]c4c(c3cc2C)C(=O)CC(C)(C)C4)o1 | C09685621_decoy | MK14 | Decoy | 0 | -8.63171 | -4.46 | -3.96 | -4.412015 | 188,279 |
Fc1ccc(C[NH2+]CCC2=c3ccccc3=[NH+]C2)cc1Br | C64693614_decoy | CXCR4 | Decoy | 0 | -7.40693 | -8.5 | -0.76 | -6.998065 | 83,830 |
CNC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)sc2c1CCCC2 | C39992748_decoy | MK14 | Decoy | 0 | -8.66064 | -5.58 | -3.93 | -4.916706 | 184,109 |
C[C@H]1CCC[C@](CO)([NH2+]Cc2cc(Cl)c3c(c2)OCO3)C1 | C53116223_decoy | MK14 | Decoy | 0 | -7.08871 | -6.77 | -3.45 | -3.073475 | 159,104 |
C[C@H](CN(C)C(=O)Nc1cc(C(N)=O)ccc1N1CCCCC1)c1ccccc1 | C67014427_decoy | WEE1 | Decoy | 0 | -8.61109 | -9.47 | -2.85 | -11.660923 | 115,451 |
Cc1ccc(S(C)(=O)=O)c(NC(=O)N[C@@H]2CCCN(c3ncccn3)C2)c1 | C56768415_decoy | WEE1 | Decoy | 0 | -8.0478 | -9.6 | -2.08 | -9.212947 | 112,379 |
COc1ccc(CCN(C(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)[C@H](C)c2ccccc2)cc1OC | C21264174_decoy | MK14 | Decoy | 0 | -8.89044 | -3.91 | -3.48 | -4.72634 | 160,791 |
CC[C@@H](C)C(=O)N1C[C@@H](C(=O)NCCc2c(C)[nH]c3ccccc23)C2(CC[NH2+]CC2)C1 | C39673988_decoy | MK14 | Decoy | 0 | -6.7169 | -5.6 | -2.14 | -3.635541 | 174,397 |
CC1CC[NH+]([C@H](C)CNC(=O)C[C@H](C)NC(=O)C2CCCCC2)CC1 | C66633863_decoy | MK14 | Decoy | 0 | -8.07948 | -4.46 | -3.07 | -3.458016 | 188,363 |
Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)N1CC[C@@H]([NH+]2CCCC2)C1 | C66161289_decoy | MK14 | Decoy | 0 | -6.10195 | -5.11 | -1.9 | -3.701165 | 158,267 |
CCOc1ccc([C@H](C)NC(=O)[C@@H]2CCC[NH+](Cc3ccc(Cl)c(Cl)c3)C2)cc1OCC | C44905541_decoy | MK14 | Decoy | 0 | -10.065 | -4.89 | -2.21 | -4.497408 | 164,955 |
Cc1ccc2c(c1)=C(CCNC(=O)CN1c3ccccc3C3=CNN(C)C(=O)[C@@H]31)C[NH+]=2 | C64839314_decoy | MK14 | Decoy | 0 | -8.21112 | -6 | -1.68 | -4.214281 | 179,920 |
C[C@H]([NH2+]CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1 | C14142364_decoy | MK14 | Decoy | 0 | -6.55016 | -4.67 | -3.31 | -3.363019 | 168,431 |
COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]c[nH+]c2[C@@H]1c1ccc(Br)cc1 | C36601955_decoy | WEE1 | Decoy | 0 | -10.9905 | -6.73 | -2.48 | -8.23436 | 111,070 |
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NNC(=O)[C@@H](C)Oc1cccc(Br)c1 | C45591573_decoy | MK14 | Decoy | 0 | -7.55354 | -6.8 | -1.91 | -5.419232 | 164,160 |
NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCN(Cc1ccccc1)C2 | C23153778_decoy | WEE1 | Decoy | 0 | -10.2224 | -9.01 | -1.07 | -11.106658 | 115,274 |
O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CCC2)NNC(=O)c1ccccc1F | C32910360_decoy | WEE1 | Decoy | 0 | -10.1583 | -8.44 | -2.24 | -7.171579 | 116,224 |
Cc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccccc4F)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)cc1 | C03658606_decoy | WEE1 | Decoy | 0 | -8.93472 | -6.17 | -3.14 | -5.931367 | 116,212 |
CCCN(C(=O)c1cccc(O)c1O)[C@H](C(=O)NC1CCCCC1)c1c(Cl)cccc1Cl | C36571370_decoy | MK14 | Decoy | 0 | -6.87413 | -5.11 | -4.25 | -3.586969 | 183,354 |
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)/N=c1\[nH]c2c(s1)C[NH+](Cc1ccccc1)CC2 | C49563477_decoy | MK14 | Decoy | 0 | -8.28844 | -5.78 | -5.01 | -4.705265 | 172,659 |
O=C(NCc1ccc(N2CCCC2)[nH+]c1)N1CCO[C@H](c2ccccc2F)C1 | C67043361_decoy | MK14 | Decoy | 0 | -7.64008 | -4.53 | -1.15 | -3.404187 | 161,621 |
Cc1ccsc1CNC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)CC12CC[NH2+]CC2 | C39677139_decoy | MK14 | Decoy | 0 | -7.43955 | -5.33 | -2.02 | -3.697061 | 161,847 |
C[C@@H]1Nc2ccccc2N1CCNC(=O)[C@@H]1C=c2ccccc2=[NH+]C1=O | C64008879_decoy | MK14 | Decoy | 0 | -6.41052 | -5.27 | -5.55 | -3.283765 | 168,404 |
O=C1[NH+]=c2ccc(Cl)cc2=C(c2ccccc2)/C1=C1/C[C@@H](/C=C/c2ccccc2)NN1 | C27469071_decoy | MK14 | Decoy | 0 | -6.91032 | -6.01 | 0.11 | -3.279186 | 169,261 |
OC1=Nc2n[nH]cc2[C@H](c2ccc(F)cc2Cl)SC1 | C20744942_decoy | WEE1 | Decoy | 0 | -8.75934 | -7.7 | -0.88 | -7.643431 | 117,003 |
Cc1ccc(-c2csc(NC(=O)[C@H](C)Sc3cc(C)c4cccc(C)c4n3)c2C(N)=O)cc1 | C32529101_decoy | MK14 | Decoy | 0 | -7.77322 | -6.57 | -3.45 | -3.983531 | 178,651 |
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