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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
C/C(=N\NC(=[NH2+])S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O)c1ccc(O)cc1 | C59489279_decoy | CXCR4 | Decoy | 0 | -8.62716 | -7.08 | -0.93 | -6.608322 | 82,670 |
Cc1ccc([C@H]2Cc3c(C(=O)N(C)Cc4cnn(C)c4)c(=O)cc(C)n3-c3ccccc3S2)s1 | C12198777_decoy | MK14 | Decoy | 0 | -6.63563 | -4.88 | -2.37 | -3.134115 | 189,231 |
C=CCOc1cccc([C@@H]2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2[C@@H]2CCS(=O)(=O)C2)c1 | C38702261_decoy | MK14 | Decoy | 0 | -7.28866 | -4.98 | -2.85 | -3.429327 | 183,915 |
CC1(C)CCc2c(cc(OCC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)c3c4c(c(=O)oc23)CCC4)O1 | C09183771_decoy | MK14 | Decoy | 0 | -6.82129 | -6.4 | -0.69 | -4.52219 | 163,923 |
COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)CCN2C)[NH+](C)C | C38670090_decoy | CXCR4 | Decoy | 0 | -8.50819 | -8.7 | -2.51 | -4.121596 | 84,115 |
O=C(N/N=C/c1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)o1 | C02745683_decoy | MK14 | Decoy | 0 | -6.73502 | -7.26 | -0.3 | -6.752439 | 158,885 |
O=C(Nc1ccccc1-c1nc2ccccc2s1)[C@H]1CCCCN1S(=O)(=O)c1cccs1 | C10784657_decoy | MK14 | Decoy | 0 | -7.02209 | -5.01 | -3.53 | -4.314421 | 158,076 |
CCOc1ccc(N2C(=O)C[C@H](SCC3[NH+]=c4ccccc4=[NH+]3)C2=O)cc1 | C63099025_decoy | CXCR4 | Decoy | 0 | -8.32381 | -8.85 | -2.9 | -3.904865 | 83,610 |
COc1ccc(C(=O)N/N=C(\[C@@H]2[NH+]=c3ccccc3=[NH+]C2=O)[C@@H](O)[C@H](O)CO)cc1 | C40151256_decoy | CXCR4 | Decoy | 0 | -8.40488 | -9.23 | -1.39 | -4.117461 | 83,268 |
COc1ccc([C@@H](CC(=O)CC(=O)/N=C2/N[C@H](c3ccccc3)CS2)NC(=O)c2ccccc2)cc1 | C59434839_decoy | WEE1 | Decoy | 0 | -8.1839 | -7.85 | -3.07 | -9.035296 | 114,050 |
CCc1ccccc1N(C(=O)c1nsc(Cl)c1Cl)[C@H](C(=O)NC1CCCC1)c1ccc(O)cc1 | C13027214_decoy | MK14 | Decoy | 0 | -7.07421 | -4.33 | -2.48 | -3.551036 | 164,483 |
C[C@H](Sc1nnc(C(F)(F)F)n1N)C(=O)Nc1cc(Cl)c(Cl)cc1Cl | C36640289_decoy | WEE1 | Decoy | 0 | -9.20627 | -8.31 | -3.03 | -8.648552 | 115,287 |
CCOC(=O)C1=C(CN2CCN(C(=O)NC(C)C)CC2)N(CC)C(=O)N[C@H]1c1ccccc1C | C36003316_decoy | MK14 | Decoy | 0 | -6.60354 | -5.22 | -3.03 | -3.485935 | 163,097 |
O=C(CSc1nc(-c2ccc(Cl)cc2)n[nH]1)Nc1ccc2c(c1)OC1(CCCC1)O2 | C25045948_decoy | MK14 | Decoy | 0 | -8.15085 | -7.16 | -3.27 | -5.677168 | 183,192 |
Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(C)c(C)c2)NCCc2ccc(Cl)cc2)n1 | C14157105_decoy | MK14 | Decoy | 0 | -7.39305 | -4.24 | -5.87 | -3.552101 | 160,739 |
C=CCN1C(=O)[C@@H](Cc2cc(C)cc(C)c2)Oc2cc(N)ccc21 | C62496120_decoy | MK14 | Decoy | 0 | -8.00524 | -5.46 | -2.3 | -3.854799 | 159,868 |
O=C(N[C@H]1CS(=O)(=O)C[C@H]1Cl)Oc1ccc2ccccc2c1 | C40169281_decoy | MK14 | Decoy | 0 | -7.53801 | -7.77 | -1.21 | -10.167596 | 177,356 |
O=C(Nc1ccc(Cl)nc1)N1CCN(Cc2ccc(Cl)s2)CC1 | C65752875_decoy | MK14 | Decoy | 0 | -8.51175 | -4.33 | -1.71 | -3.624077 | 174,168 |
[O-]/C(=N\c1nnc(-c2ccccc2)s1)c1ccc(C[NH+]2CCCCC2)cc1 | C25449606_decoy | MK14 | Decoy | 0 | -7.1624 | -4.92 | -1.83 | -4.471774 | 190,750 |
CC[C@H](C)c1ccc(-n2c(S[C@@H](C(=O)NC(N)=O)C(C)C)nc3ccccc3c2=O)cc1 | C21231672_decoy | MK14 | Decoy | 0 | -6.31021 | -4.46 | -3.52 | -3.23064 | 193,138 |
O=C1OC(c2ccc(NC(=O)C(F)(F)F)cc2)(c2ccc(NC(=O)C(F)(F)F)cc2)c2ccccc21 | C08435189_decoy | WEE1 | Decoy | 0 | -6.64088 | -5.29 | -1 | -4.004186 | 114,957 |
C#CCNC(=O)[C@@H](C)Oc1c(Br)cccc1C[C@H](C)[NH3+] | C48798055_decoy | MK14 | Decoy | 0 | -5.8217 | -5.68 | -1.89 | -3.474649 | 160,251 |
CCc1cc2c(C)cc(=O)oc2c(C[NH+](C)Cc2ccc3c(c2)OCCO3)c1O | C12972037_decoy | MK14 | Decoy | 0 | -5.91274 | -4.82 | -2.48 | -3.049485 | 161,583 |
CSc1nnc(-c2cc3ccccc3cc2O)n1C | C17747640_decoy | MK14 | Decoy | 0 | -7.84055 | -4.93 | 0.06 | -3.249052 | 170,663 |
COc1cc([C@@H]2Nc3c(OCc4ccccc4)cccc3[C@H]3C=CC[C@@H]32)ccc1O | C14459335_decoy | MK14 | Decoy | 0 | -6.59318 | -5.42 | -1.82 | -3.436728 | 178,142 |
Cc1ccccc1NC(=O)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)N2CCCC2)c1 | C00735874_decoy | WEE1 | Decoy | 0 | -8.92475 | -9.4 | -3.16 | -7.008297 | 116,938 |
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3nc(-c4c[nH]c5ccccc45)cs3)C2)s1 | C22691453_decoy | WEE1 | Decoy | 0 | -9.23812 | -9.05 | -3.42 | -7.437441 | 112,979 |
CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@H](C(=O)Nc1c(C(C)C)cccc1C(C)C)C(C)C | C04577668_decoy | MK14 | Decoy | 0 | -6.41296 | -4.82 | -5.24 | -3.362667 | 178,672 |
O=C(Nc1ccc(C2=[NH+]CCN2)cc1)c1cccc(NC(=S)Nc2ccc(C3=[NH+]CCN3)cc2)c1 | C01691355_decoy | CXCR4 | Decoy | 0 | -12.1408 | -7.88 | -1.07 | -9.831716 | 85,338 |
O=[N+]([O-])c1cccc(CNc2ncnc3c(Br)cccc23)c1 | C67383789_decoy | MK14 | Decoy | 0 | -7.70401 | -8.15 | -0.77 | -7.269344 | 176,771 |
Cc1coc2cc3c(cc12)[C@@H](C)[C@@H](CC(=O)NCCC1=c2ccccc2=[NH+]C1)C(=O)O3 | C63375381_decoy | MK14 | Decoy | 0 | -5.26718 | -5.8 | -2.78 | -3.129524 | 161,012 |
CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CC[C@H](C)Sc4ccccc43)cc2)CC1 | C17525525_decoy | MK14 | Decoy | 0 | -7.37937 | -5.01 | -1.3 | -3.958055 | 185,100 |
CS(=O)(=O)N1CCO[C@H](C[NH2+]C2CCC3(CC[NH2+]CC3)CC2)C1 | C67654211_decoy | CXCR4 | Decoy | 0 | -8.81454 | -6.49 | -1.86 | -7.869002 | 85,136 |
O=C(NCC1CC[NH+](Cc2ccsc2)CC1)[C@H]1CC=CC[C@H]1C(=O)N1CCN(c2ncccn2)CC1 | C39301921_decoy | MK14 | Decoy | 0 | -8.73054 | -5.14 | -5.23 | -3.917402 | 181,405 |
[NH3+][C@H]1C[C@@H]1NS(=O)(=O)c1cc(Br)ccc1Br | C36264009_decoy | MK14 | Decoy | 0 | -6.25977 | -3.63 | -1.45 | -2.576546 | 160,231 |
Cc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2S(=O)(=O)c2cc(C)c(C)cc2C)cc1 | C63625015_decoy | MK14 | Decoy | 0 | -5.99072 | -4.83 | -1.98 | -2.7101 | 172,420 |
CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@@H]2c1ccccc1OCc1ccccc1Cl | C40923239_decoy | MK14 | Decoy | 0 | -6.97501 | -4.37 | -2.35 | -3.121052 | 184,510 |
C#CC1(NS(=O)(=O)c2ccc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])c2)CCCCC1 | C08618015_decoy | MK14 | Decoy | 0 | -4.6046 | -5.31 | -1.4 | -2.983329 | 185,874 |
CC(C)c1ccc([C@@H](NC(=O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCO4)C2=O)C(C)C)cc1 | C19055593_decoy | MK14 | Decoy | 0 | -6.89671 | -7.78 | -2.23 | -5.307622 | 181,180 |
COC(=O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CC[NH+]3C[C@@H]2CC[C@@H]1O | C08612943_decoy | MK14 | Decoy | 0 | -9.71048 | -5.19 | -4.14 | -3.329105 | 175,128 |
CCc1cc(/C(Cc2nnc(-c3ccccc3)s2)=N\O)c(O)cc1O | C05505140_decoy | MK14 | Decoy | 0 | -6.58775 | -5.53 | -1.32 | -3.305055 | 165,166 |
O=C(N[C@H](C(=O)N/N=C/c1ccc([N+](=O)[O-])s1)[C@@H]1[NH+]=NC(=O)c2ccccc21)c1ccccc1 | C38932732_decoy | MK14 | Decoy | 0 | -9.08616 | -5.66 | -1.77 | -5.512771 | 183,091 |
C[C@@]1(O)CC(=O)[C@@H](C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)[C@@H]1C(=O)Nc1ccccc1 | C35982201_decoy | WEE1 | Decoy | 0 | -7.46043 | -5.8 | -4.56 | -4.955349 | 115,132 |
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)sc2c1CCCC2 | C09599725_decoy | WEE1 | Decoy | 0 | -10.273 | -6.04 | -1.36 | -5.488403 | 115,064 |
Cc1ccc(F)c(C(=O)N2C[C@@H](C(=O)NCc3ccc(-n4cccc4)cc3)C3(CC[NH2+]CC3)C2)c1F | C39690164_decoy | MK14 | Decoy | 0 | -7.30671 | -6.31 | -2.13 | -4.542057 | 161,914 |
C[C@@H]1CCc2c(sc(NC(=O)CCCSc3ccc(F)cc3)c2-c2nc3ccccc3s2)C1 | C36717810_decoy | MK14 | Decoy | 0 | -8.74767 | -6.36 | -2.81 | -5.353332 | 175,650 |
COc1cc(Cl)ccc1[C@@H]([NH3+])c1ccc2c(c1)OCCO2 | C43565003_decoy | MK14 | Decoy | 0 | -5.37799 | -7.21 | -1.54 | -4.06598 | 159,095 |
O=C1N=C(N2CCN(c3ccccc3F)CC2)S/C1=C\C=C\c1ccccc1 | C05373144_decoy | MK14 | Decoy | 0 | -7.65842 | -7.76 | -1.54 | -6.666784 | 179,379 |
C[C@H]1CCc2c(sc3nc(SCCC(=O)N4CCN(c5ccc(F)cc5)CC4)nc(N)c23)C1 | C12521510_decoy | WEE1 | Decoy | 0 | -10.3125 | -9.65 | -1.43 | -12.862864 | 116,919 |
CC[C@@H]1CCc2c(sc3nc(CC(C)C)[nH]c(=O)c23)C1 | C48412262_decoy | MK14 | Decoy | 0 | -8.34347 | -7.29 | -2 | -7.18251 | 185,853 |
C/C(=N\NC(N)=[NH2+])c1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(N)=[NH2+])cc2)cc1 | C13981739_decoy | CXCR4 | Decoy | 0 | -12.5587 | -6.68 | -2.34 | -4.622474 | 84,828 |
Cc1[nH]c2ccccc2c1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O | C12372343_decoy | MK14 | Decoy | 0 | -7.31025 | -5.21 | -0.22 | -3.207373 | 192,730 |
CC(C)[C@@H](OC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)C(=O)NC(N)=O | C22569725_decoy | MK14 | Decoy | 0 | -6.7014 | -4.98 | -1.99 | -3.541792 | 191,249 |
CC1=C(C(=O)OC(C)C)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OC(C)C)=C(N)O1 | C01516880_decoy | MK14 | Decoy | 0 | -5.30005 | -4.65 | -0.84 | -2.771762 | 162,923 |
COc1ccc(CC[NH+]2CCC[C@H](C[NH+](C)Cc3c(OC)cc(OC)cc3OC)C2)cc1 | C12053816_decoy | MK14 | Decoy | 0 | -8.37205 | -3.68 | -3.46 | -3.300366 | 160,078 |
Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 | C19940606_decoy | MK14 | Decoy | 0 | -7.40309 | -5.38 | -1.92 | -3.703277 | 164,340 |
CCn1c2ccccc2c2cc(/C=N/NC(=O)C[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)ccc21 | C19370484_decoy | MK14 | Decoy | 0 | -9.70417 | -5.35 | -1.14 | -4.288153 | 162,589 |
COc1ccc(CNC2=[NH+]CCNC23CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC3)cc1 | C65074843_decoy | MK14 | Decoy | 0 | -6.52505 | -4.17 | -4.35 | -3.126553 | 176,869 |
Cc1c(Cc2ccccc2)sc(NC(=O)c2cc(Br)ccc2OC(C)C)c1C(N)=O | C14667581_decoy | WEE1 | Decoy | 0 | -9.93221 | -5.51 | -1.6 | -5.958627 | 115,373 |
CC(C)CCOc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@H]4COc5ccccc5O4)ccc32)c1 | C38701122_decoy | MK14 | Decoy | 0 | -9.18124 | -7.71 | -1.94 | -6.026753 | 184,459 |
N#CC(C#N)=c1s/c(=C\c2ccc(Cl)c(F)c2)c(=O)n1C[C@@H]1CCCO1 | C64109850_decoy | MK14 | Decoy | 0 | -8.62444 | -4.38 | -0.15 | -3.51527 | 192,115 |
O=S(=O)(/N=C1\[NH+]=c2ccccc2=[NH+][C@@H]1Nc1cccc(Br)c1)c1cccs1 | C38975666_decoy | MK14 | Decoy | 0 | -7.09183 | -4.84 | -4.77 | -3.144262 | 162,086 |
C[NH2+][C@H](c1cc2[nH]c(=O)[nH]c2cc1Br)[C@@H]1CCOC1 | C52094476_decoy | MK14 | Decoy | 0 | -6.30494 | -5.16 | -1.39 | -2.790818 | 159,713 |
Cc1cc(Br)cc2c1NC(=O)[C@H]2[NH2+]Cc1ccc(Br)cc1 | C48746760_decoy | MK14 | Decoy | 0 | -10.2842 | -3.75 | -0.17 | -3.619719 | 171,911 |
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(C(F)(F)F)cc1 | C12561840_decoy | MK14 | Decoy | 0 | -7.73567 | -7.19 | -3.3 | -5.347108 | 180,832 |
COC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCCc3ccccn3)N2[C@@H]1c1ccc(C(C)C)cc1 | C36053523_decoy | WEE1 | Decoy | 0 | -9.44878 | -8.76 | -1.64 | -8.66283 | 116,636 |
Cc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]2[C@@H]2CCC[NH+]21 | C15998842_decoy | MK14 | Decoy | 0 | -5.93662 | -5.23 | -2.51 | -2.670714 | 192,380 |
[O-][S@+](CCSc1nnc(-c2ccc[nH]2)o1)c1cc(Cl)ccc1Cl | C40134586_decoy | MK14 | Decoy | 0 | -5.63987 | -4.71 | -2.49 | -2.798619 | 173,844 |
Cc1ccccc1CNC(=O)CSc1nnc2cc(C)c3ccccc3n12 | C07246523_decoy | MK14 | Decoy | 0 | -8.54546 | -4.63 | -0.72 | -3.669351 | 190,763 |
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(Br)c(OC)c(OC)c1 | C01440249_decoy | MK14 | Decoy | 0 | -6.4038 | -4.86 | -0.53 | -3.294303 | 170,589 |
CC[C@@H]1CO[C@H](C)CN1S(=O)(=O)c1cc(N)ccc1C | C36128835_decoy | MK14 | Decoy | 0 | -7.30584 | -4.23 | -2.41 | -3.020003 | 171,585 |
CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](Cc3ccccc3)[NH2+][C@]23C(=O)Nc2ccccc23)cc1 | C08972200_decoy | WEE1 | Decoy | 0 | -7.28941 | -6.41 | -1.68 | -4.636797 | 115,804 |
Cc1ccc(C2=NN=C(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)C2)c(O)c1 | C05343180_decoy | MK14 | Decoy | 0 | -9.50447 | -7.3 | -1.87 | -5.409557 | 190,714 |
[H]/N=C1C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1 | C20207936_decoy | MK14 | Decoy | 0 | -8.77362 | -7.06 | -1.64 | -4.883311 | 192,916 |
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC[NH+](C)C)[C@H]2c2cccc(Br)c2)cc1 | C08905064_decoy | MK14 | Decoy | 0 | -9.2254 | -4.65 | -3.81 | -4.296288 | 164,539 |
O=C(c1ccccc1C(F)(F)F)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1 | C34812547_decoy | MK14 | Decoy | 0 | -7.97177 | -6.23 | -3.64 | -3.374342 | 185,044 |
CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC2CCCCC2)C1=O | C03464429_decoy | MK14 | Decoy | 0 | -6.63403 | -7.34 | -3.17 | -6.746162 | 188,000 |
Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2cc[nH]c(=O)c2c1 | CHEMBL498390_active | MK14 | Active | 1 | -9.02156 | -6.28 | -4.81 | -4.491811 | 157,336 |
O[C@](C1=c2ccccc2=[NH+]C1)(c1nc2ccccc2s1)C(F)(F)F | C63775550_decoy | MK14 | Decoy | 0 | -5.01789 | -6.06 | -0.86 | -3.713764 | 192,271 |
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2cc(OC)ccc2[nH]c1=O | C57641039_decoy | MK14 | Decoy | 0 | -7.08474 | -6.68 | -1.82 | -4.491547 | 164,361 |
C[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCCO2 | C31774891_decoy | MK14 | Decoy | 0 | -7.07352 | -5.58 | -1.17 | -3.272767 | 159,755 |
Cc1ccc2c(c1)/C(=N/NC(=O)[C@@H](C)Oc1ccccc1)C(=O)N2CCCOc1ccc2ccccc2c1 | C39987327_decoy | MK14 | Decoy | 0 | -7.13069 | -6.65 | -2.44 | -4.934003 | 180,358 |
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N/NC(N)=S)CC[C@@H]12 | C35361477_decoy | MK14 | Decoy | 0 | -7.88251 | -5 | -0.54 | -2.748667 | 171,217 |
Cc1ccc(NCc2cn3cc(Cl)ccc3n2)cc1F | C66863031_decoy | MK14 | Decoy | 0 | -7.58311 | -4.53 | -0.79 | -3.257827 | 185,870 |
C#Cc1cccc(NC(=O)N(CCC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)c1 | C43982974_decoy | MK14 | Decoy | 0 | -7.6084 | -6.88 | -1.99 | -4.60199 | 188,005 |
CCC[NH+](Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)C[C@H](O)COc1ccccc1C | C36316054_decoy | MK14 | Decoy | 0 | -9.70449 | -4.08 | -3.87 | -4.34707 | 167,304 |
C#CCNC(=O)CNC(=O)Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1 | C51616624_decoy | MK14 | Decoy | 0 | -8.21289 | -5 | -2.33 | -4.847823 | 166,507 |
CC[NH+](CC)[C@@H](CNC(=O)NNC(=O)COc1ccc(C#N)cc1)CC(C)C | C45538641_decoy | MK14 | Decoy | 0 | -6.98145 | -4.72 | -3.33 | -3.459605 | 183,610 |
Cc1ccc(S(=O)(=O)N(C)Cc2ccc(C(=O)NNC(=O)Cc3coc4cc(C)ccc34)cc2)cc1 | C02636033_decoy | WEE1 | Decoy | 0 | -8.67265 | -9.96 | -2.19 | -7.790459 | 111,805 |
CN(C)[C@H](C(=O)NNc1c(Cl)cc(Cl)cc1Cl)c1ccccc1 | C58369723_decoy | MK14 | Decoy | 0 | -9.70414 | -4.59 | -1.35 | -5.967974 | 178,909 |
CCCN(CCC(=O)NC1CC[NH+](Cc2ccccc2)CC1)C(=O)NC12CC3CC(CC(C3)C1)C2 | C34945940_decoy | MK14 | Decoy | 0 | -7.2764 | -5.12 | -3.31 | -3.153402 | 189,690 |
c1ccc([C@@H](c2ccco2)N2CN[C@H](c3ccccc3)[C@@H]2c2c[nH]c[nH+]2)cc1 | C65459101_decoy | MK14 | Decoy | 0 | -5.78765 | -5.01 | -2.75 | -2.874073 | 173,663 |
C=CCNC(=O)Nc1ccc(NC(=O)c2ccccc2SCC(=O)N2CCc3ccccc32)cc1 | C32938687_decoy | WEE1 | Decoy | 0 | -9.14023 | -8.74 | -2.9 | -7.853124 | 114,583 |
Brc1cc(/C=N/c2ccc(Nc3ccccc3)cc2)oc1N1CCOCC1 | C59678249_decoy | MK14 | Decoy | 0 | -7.10305 | -4.87 | -1.06 | -3.780363 | 165,517 |
CSc1nn(C[NH+]2CCC[C@H](NC(=O)[C@H]3CCCN(C(=O)OC(C)(C)C)C3)C2)c(=S)s1 | C40149232_decoy | MK14 | Decoy | 0 | -8.57241 | -4.55 | -3.46 | -3.387159 | 183,156 |
O=c1[nH]c(NC2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc2c1CCCC2 | C15879939_decoy | WEE1 | Decoy | 0 | -8.43222 | -6.1 | -4.01 | -4.833562 | 113,276 |
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1 | C01192490_decoy | MK14 | Decoy | 0 | -8.26499 | -5.42 | -0.56 | -3.742653 | 176,725 |
CCc1ccccc1OC[C@H]1NN[C@@H](SCc2cc(=O)c3cccc(F)c3[nH]2)N1CC | C63686639_decoy | MK14 | Decoy | 0 | -7.59859 | -5.48 | -1.93 | -3.973541 | 178,568 |
CCC[C@@H](NC(=O)NCc1ccc(F)cc1)C(=O)NC[C@@H](c1ccsc1)[NH+](C)C | C46729372_decoy | MK14 | Decoy | 0 | -8.71012 | -4.82 | -2.76 | -3.495642 | 174,402 |
COc1ccc(-n2ccnc2S[C@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 | C21492520_decoy | WEE1 | Decoy | 0 | -9.29294 | -8.62 | -4.2 | -10.488693 | 110,979 |
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