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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
CNS(=O)(=O)c1ccc(/C=C/C(=O)N[C@@H](c2ccc(C(C)C)cc2)c2cccs2)cc1 | C22542755_decoy | MK14 | Decoy | 0 | -8.85633 | -4.28 | -3.25 | -3.830872 | 178,216 |
C[C@@H]1Cc2cc(-c3cc(C(=O)Nc4ccc(S(=O)(=O)[N-]c5nccs5)cc4)no3)ccc2O1 | C21786099_decoy | WEE1 | Decoy | 0 | -8.91176 | -9.23 | -1.47 | -7.444314 | 111,427 |
Cc1nc(-c2cnccn2)sc1[C@@H]1CSC[C@@H](C(=O)N[C@@H](C)c2cccc3ccccc23)[NH2+]1 | C44166829_decoy | WEE1 | Decoy | 0 | -10.5093 | -6.88 | -2 | -7.696771 | 114,935 |
C[C@]12CC/C(=N/NC(=O)c3ccncc3)C[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N/NC(=O)c3ccncc3)CC[C@H]12 | C12659004_decoy | WEE1 | Decoy | 0 | -9.45486 | -5.76 | -2.75 | -6.062401 | 115,071 |
COc1ccc(C(=O)N(Cc2ccco2)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c2ccc(O)cc2)cc1 | C36498063_decoy | MK14 | Decoy | 0 | -5.0905 | -4.15 | -3.65 | -2.929091 | 180,054 |
CC(C)[C@@H](Sc1nnc(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)n1C)C(=O)[O-] | C59857083_decoy | WEE1 | Decoy | 0 | -8.87824 | -8.45 | -2.46 | -7.214077 | 116,650 |
O=c1[nH]c2cc3c(cc2cc1CN(C[C@@H]1CCCO1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)OCCO3 | C01222195_decoy | MK14 | Decoy | 0 | -7.83287 | -5.72 | -3.92 | -3.923881 | 189,274 |
COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCC[NH+](Cc2nc(-c3ccc(Br)cc3)no2)C1 | C38905309_decoy | WEE1 | Decoy | 0 | -7.7048 | -8.94 | -2.64 | -6.371905 | 116,285 |
Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccccc3O)=NC2=O)cc1 | C54201718_decoy | MK14 | Decoy | 0 | -9.43027 | -6.29 | -3.23 | -5.819879 | 191,656 |
O=C(CCC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2ccccc2c1 | C09377359_decoy | MK14 | Decoy | 0 | -8.12472 | -8.24 | -1.46 | -6.125099 | 174,729 |
O=C(N/N=C/[C@@H]1C=NN=C1c1ccc(Cl)c(Cl)c1)[C@H]1C=CN(Cc2ccc(Cl)cc2Cl)N1 | C39253058_decoy | WEE1 | Decoy | 0 | -9.45638 | -9.03 | -2.1 | -10.226391 | 115,888 |
COc1ccccc1[C@@]1(O)C[C@@H](c2ccc(C)cc2)[NH2+][C@@H](c2ccc(C)cc2)[C@H]1C | C05025073_decoy | MK14 | Decoy | 0 | -6.01117 | -5.33 | -4.22 | -2.913232 | 167,077 |
Oc1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccccc1[NH+]1CCCCC1 | C02245082_decoy | MK14 | Decoy | 0 | -8.91325 | -7.92 | -2.72 | -13.963873 | 173,260 |
CCc1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2n1C | C00044622_decoy | MK14 | Decoy | 0 | -6.13134 | -5.27 | -1.32 | -2.775037 | 164,708 |
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)cc2)n2ncnc2N1 | C00950567_decoy | MK14 | Decoy | 0 | -5.57785 | -5.45 | -3.7 | -3.157604 | 182,253 |
COc1ccc(OC)c([C@@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC(SC)=NC2=[NH+]3)c1 | C09345281_decoy | MK14 | Decoy | 0 | -5.94502 | -6.33 | -2.28 | -3.514622 | 187,843 |
Cc1ccc(N2C(=O)NC([O-])=C3C2=NC(=O)[C@]3(NC(=O)c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1 | C01876431_decoy | WEE1 | Decoy | 0 | -5.76978 | -6.57 | -2.09 | -4.146262 | 115,481 |
CC(C)COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc3c(c2)OCO3)cc1 | C20885412_decoy | WEE1 | Decoy | 0 | -9.49041 | -4.56 | -2.95 | -5.172342 | 116,812 |
CCCN(CCC)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1OCc1ccccc1)N2 | C14476549_decoy | MK14 | Decoy | 0 | -7.33755 | -5.1 | -4.57 | -3.647338 | 175,726 |
Cc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Br)cc4)c32)o1 | C00987204_decoy2 | MK14 | Decoy | 0 | -5.66616 | -4.76 | null | -2.595023 | 177,010 |
COc1ccccc1CC[NH2+]C[C@H]1C(=O)O[C@@H]2CC3=CCC[C@@H](C)[C@@]3(C)[C@@H](O)[C@@H]21 | C04028539_decoy | MK14 | Decoy | 0 | -7.99105 | -3.72 | -3.36 | -3.209657 | 158,373 |
CCC/C=C/[C@@H](C(=O)NC1CCCCC1)N(C)C(=O)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C | C36525621_decoy | MK14 | Decoy | 0 | -6.27387 | -4.19 | -3.35 | -2.754474 | 189,648 |
CC(C)c1cccc(NC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c1 | C14093606_decoy | MK14 | Decoy | 0 | -7.46868 | -7.03 | -1.27 | -4.169508 | 161,385 |
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2ccccc2Br)C1 | C14017990_decoy | MK14 | Decoy | 0 | -8.12681 | -4.05 | -1.95 | -3.401329 | 158,018 |
CC(C)Oc1ccc(/C=C\C(=O)N2CCCCCC2)cc1N | C57898429_decoy | MK14 | Decoy | 0 | -6.9396 | -4.16 | -2.33 | -4.008614 | 184,217 |
C[C@H](Nc1cccc2cccnc12)c1ccc(Br)s1 | C38001645_decoy | MK14 | Decoy | 0 | -8.52453 | -7.2 | -1.81 | -7.667889 | 171,096 |
C#CCC[C@H](O)C#CC1CC1 | C39049634_decoy | MK14 | Decoy | 0 | -7.1628 | -4.63 | -2.15 | -5.328574 | 170,248 |
COC[C@@H](C)NC(=O)c1c(C)noc1-c1cccc(C(F)(F)F)c1 | C22349107_decoy | CXCR4 | Decoy | 0 | -6.21669 | -7.52 | -2.51 | -7.435452 | 84,407 |
O=C(CCC1=c2ccccc2=[NH+]C1)NCc1ccc(N2CCOCC2)[nH+]c1 | C63072947_decoy | CXCR4 | Decoy | 0 | -7.24559 | -8.97 | -1.32 | -7.067014 | 85,519 |
Cc1ccccc1NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3 | C19213102_decoy | MK14 | Decoy | 0 | -7.6961 | -0.96 | -4.1 | -2.685515 | 169,343 |
Cc1ccc(C2=C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)O2)cc1 | C06798037_decoy | MK14 | Decoy | 0 | -5.44592 | -4.91 | -0.02 | -2.658154 | 188,488 |
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)NC(=S)N1C | C35352454_decoy | WEE1 | Decoy | 0 | -8.34366 | -8.36 | -3.42 | -7.738018 | 116,823 |
Cc1cc2c(c3oc([C@@](O)(CO)[C@H]4CO4)cc(=O)c13)C(=O)c1c(O)cccc1C2=O | C05836018_decoy | MK14 | Decoy | 0 | -10.3705 | -5.84 | -1.35 | -4.388609 | 162,924 |
CC(C)(C)[C@H]1CCc2sc(C(=O)NNC(=O)C3CCN(C(=O)c4cccs4)CC3)cc2C1 | C23296591_decoy | WEE1 | Decoy | 0 | -10.7938 | -9.46 | -1.86 | -9.241973 | 115,177 |
CC[C@@H](C)[C@@H](NC(=O)c1csc(-c2ccc3c(c2)OCCO3)n1)C(N)=O | C66755031_decoy | MK14 | Decoy | 0 | -6.88374 | -5.29 | -0.03 | -3.24117 | 190,566 |
NS(=O)(=O)c1cccc(S(=O)(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1 | C22410240_decoy | MK14 | Decoy | 0 | -8.17848 | -4.89 | -5.31 | -4.078554 | 190,684 |
Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+](Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2c1 | C06409882_decoy | MK14 | Decoy | 0 | -6.68933 | -5.14 | -3.25 | -3.743977 | 181,543 |
Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1ccc(Cl)cc1)N(CCC[NH+](C)C)C3=O | C10233144_decoy | CXCR4 | Decoy | 0 | -8.74098 | -5.29 | -3.91 | -5.416937 | 85,741 |
CNC(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)c1ccc([N+](=O)[O-])cc1 | C05165766_decoy | MK14 | Decoy | 0 | -6.52022 | -5.71 | -1.3 | -3.562837 | 182,223 |
O=S(=O)(c1cccc(F)c1F)N1CCC[C@H]1c1cccc2c1OCCO2 | C66937690_decoy | MK14 | Decoy | 0 | -5.69619 | -5.32 | -1.43 | -3.472862 | 192,121 |
C[C@@H](Sc1nc(N)c2c3c(sc2n1)CCCC3)C(=O)NCc1ccc2c(c1)OCO2 | C23590668_decoy | MK14 | Decoy | 0 | -8.40366 | -5.77 | -1.11 | -3.948957 | 190,448 |
COc1cc(/C=N/NC2=[NH+][C@H]3[NH+]=c4ccc(C)cc4=C3N=N2)ccc1O | C39699905_decoy | MK14 | Decoy | 0 | -5.1304 | -5.87 | -1.27 | -2.952521 | 161,236 |
Cn1c(=S)n(C[NH+]2C[C@H]3CC[C@@H]2C3)c2ccccc21 | C48638164_decoy | MK14 | Decoy | 0 | -6.87723 | -4.01 | -2.02 | -2.641922 | 158,537 |
Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O | C35982503_decoy | MK14 | Decoy | 0 | -5.70356 | -6.67 | -1.52 | -3.64353 | 191,148 |
CC(=O)O/N=C1/S/C(=N\c2ccc(Cl)cc2)C2=C1N(C)CC2 | C05840643_decoy | MK14 | Decoy | 0 | -7.7622 | -4.63 | -0.9 | -3.961802 | 185,733 |
O=C1Nc2cc(Cl)ccc2/C1=C\c1ccc(OC(F)F)cc1 | C20786922_decoy | MK14 | Decoy | 0 | -6.79481 | -2.23 | -1.22 | -2.2804 | 173,442 |
COc1ccc2[nH]c3c(=O)n(CCCCC(=O)Nc4cc(C)cc(C)c4)c(=S)[nH]c3c2c1 | C20331306_decoy | MK14 | Decoy | 0 | -8.1093 | -5.79 | -2.38 | -5.418678 | 193,135 |
O=C(CSc1c[nH]c2ccccc12)N1N=C(c2cccs2)C[C@H]1c1ccc(F)cc1 | C08883253_decoy | MK14 | Decoy | 0 | -6.53 | -5.35 | -1.7 | -3.372869 | 185,179 |
Cc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=C2[C@@H](c2ccc(Br)cc2)N2NC=NC2=N3)cc1 | C02248966_decoy | MK14 | Decoy | 0 | -7.8451 | -5.15 | -2.53 | -3.884481 | 173,007 |
CCOc1cc(/C=N\NC(=O)CSc2nnc(N)s2)cc(Br)c1O | C40947163_decoy | MK14 | Decoy | 0 | -7.97509 | -4.39 | -1.24 | -3.40864 | 190,657 |
OCC[C@H]1CN(C[C@@H]2C=NN=C2C2CCCCC2)CC[NH+]1Cc1ccsc1 | C39518267_decoy | MK14 | Decoy | 0 | -8.11926 | -4.43 | -4.21 | -3.155261 | 160,641 |
Cc1cccc2nc(CCSc3nc4ccccc4[nH]3)c(Br)n12 | C28465735_decoy | MK14 | Decoy | 0 | -7.15785 | -4.91 | -1.45 | -3.381428 | 176,350 |
CC[NH+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c2C(=O)OC)C1 | C08793081_decoy | MK14 | Decoy | 0 | -8.70269 | -4.98 | -3.63 | -4.057571 | 183,124 |
CC(C)(C)c1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(C(C)(C)C)cc2)cc1 | C38649752_decoy | MK14 | Decoy | 0 | -8.18689 | -5.89 | -1.38 | -4.81111 | 187,695 |
CCn1c([C@@H](C)NC(=O)N2CCO[C@H](c3cccc(F)c3)C2)nc2ccccc21 | C67066600_decoy | MK14 | Decoy | 0 | -6.71106 | -5.03 | -2.29 | -3.661035 | 189,870 |
COC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CC(C)(C)[NH2+]C2(C)C | C09505395_decoy | WEE1 | Decoy | 0 | -9.90457 | -8.56 | -2.85 | -10.754956 | 111,655 |
CCOc1ccc([C@@H](O)CCC(=O)N/N=C/c2cc(C)n(-c3ccc(Br)cc3F)c2C)cc1 | C58894498_decoy | MK14 | Decoy | 0 | -7.90941 | -5.23 | -4.08 | -4.106663 | 164,520 |
COCc1ccc(CN2CCC3=c4ccccc4=[NH+][C@H]3[C@@H]2c2ccccc2C)o1 | C64103088_decoy | MK14 | Decoy | 0 | -5.74011 | -4.71 | -2.16 | -2.929979 | 161,116 |
N#Cc1c(NC(=O)C(=O)NCCC[NH+]2CCCCCC2)sc2c1CCCC2 | C47964350_decoy | MK14 | Decoy | 0 | -7.55328 | -4.85 | -2.26 | -4.052344 | 158,349 |
Cc1cccc2c(-c3ccccc3)c(-c3ccccc3)n(CCC(=O)N/N=C/c3ccccc3O)c12 | C39983664_decoy | MK14 | Decoy | 0 | -5.75398 | -6.12 | -3.08 | -3.591216 | 187,711 |
CC[NH2+][C@@H](c1ccc(Br)cc1C)c1cc(Br)ccc1Br | C36830082_decoy | MK14 | Decoy | 0 | -7.19439 | -3.95 | -3.74 | -2.965565 | 187,900 |
CC[C@H]1CC[C@@H](C[NH3+])[C@H]([NH+]2CCN(CC(F)(F)F)CC2)C1 | C61940920_decoy | CXCR4 | Decoy | 0 | -7.58665 | -4.67 | -0.34 | -4.699107 | 83,027 |
CCN(CC)c1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c(O)c1 | C06130864_decoy | MK14 | Decoy | 0 | -6.6993 | -5.31 | -3.89 | -3.618556 | 186,673 |
C=CCNC(=O)N1CCCN(C2=Nc3cc(C(F)(F)F)ccc3Oc3ccc(C)cc32)CC1 | C34814453_decoy | MK14 | Decoy | 0 | -7.57804 | -5.81 | -1.05 | -4.58351 | 193,499 |
O[C@H]1CCCC[C@H]1[NH+]1CCC(CCC2CC[NH+]([C@@H]3CCCC[C@@H]3O)CC2)CC1 | C28235428_decoy | CXCR4 | Decoy | 0 | -9.36157 | -8.94 | -3.5 | -4.048632 | 82,737 |
N#CC1=C(N)NC(SCC(=O)c2ccc(-c3ccccc3)cc2)=C(C#N)C12CCCCC2 | C39335203_decoy | MK14 | Decoy | 0 | -8.18976 | -6.11 | -1.31 | -4.136835 | 171,252 |
COc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C(C)(C)C)c32)ccc1O | C05685919_decoy | MK14 | Decoy | 0 | -5.67446 | -5.38 | -1.78 | -2.914748 | 182,449 |
CCN1C[C@@H](C[NH+](C)CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)Oc2ccccc21 | C45569558_decoy | MK14 | Decoy | 0 | -7.57723 | -5.75 | -2.43 | -5.240635 | 167,963 |
O=C(Cc1ccccc1F)NNC(=O)c1ccc(-c2ccccc2Cl)o1 | C66784245_decoy | MK14 | Decoy | 0 | -8.24841 | -5.29 | -1.85 | -4.156814 | 178,021 |
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCC[NH+](C)C)[C@H]3c3cccc(Br)c3)oc12 | C09070736_decoy | MK14 | Decoy | 0 | -6.67321 | -5.21 | -2.32 | -3.517615 | 162,444 |
Cc1ccccc1OC[C@@H](C)NC(=O)C(=O)N1c2ccccc2NC(=O)C[C@@H]1C | C67425537_decoy | MK14 | Decoy | 0 | -4.88401 | -5.56 | -3.5 | -3.226916 | 182,371 |
CCC1(CC)Cc2ccccc2-c2nc3n(C)nc(SCC(=O)Nc4ccc(C)cc4)n3c(=O)c21 | C15839441_decoy | MK14 | Decoy | 0 | -7.76532 | -6.64 | -1.33 | -4.884582 | 189,788 |
C[C@@H]1CCCC[C@H]1[NH2+]Cc1cc(Br)c2c(c1)OCCO2 | C37324763_decoy | MK14 | Decoy | 0 | -8.62243 | -1.51 | -3.16 | -2.845146 | 165,944 |
Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)c(C)c1 | C04308665_decoy | MK14 | Decoy | 0 | -6.07992 | -5.34 | -2.31 | -3.144427 | 181,723 |
N#CC1=C(N)N(c2nnc(SCc3ccccc3Cl)s2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1 | C12376102_decoy | WEE1 | Decoy | 0 | -9.88248 | -6.07 | -1.6 | -6.141935 | 116,915 |
C[C@H]1CCCC[C@H]1N(C)C(=O)C1(C#N)CCCCCC1 | C44767131_decoy | MK14 | Decoy | 0 | -4.87486 | -4.1 | -1.73 | -2.281333 | 170,006 |
CC[C@H](NC(=O)Nc1ccccc1S[C@H](C)CC#N)c1cccs1 | C66956145_decoy | MK14 | Decoy | 0 | -9.45871 | -4.54 | -1.56 | -5.41389 | 178,117 |
O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1csc(COc2ccccc2F)n1)NC12CC3CC(CC(C3)C1)C2 | C34906387_decoy | WEE1 | Decoy | 0 | -10.4891 | -8.27 | -4.7 | -6.58645 | 115,336 |
C[C@@H]1CCC[NH+]([C@@H](C)CNC(=O)N2CCN(c3ccccc3O)CC2)C1 | C46367481_decoy | MK14 | Decoy | 0 | -8.597 | -5.73 | -1.55 | -4.860364 | 161,352 |
O=c1oc2ccc(Cl)cc2n1CN1CCO[C@H](c2ccc(F)cc2)C1 | C45327109_decoy | MK14 | Decoy | 0 | -8.24649 | -5.82 | -2.97 | -4.280155 | 191,399 |
C=C(C)CNC(=S)NNc1nc2c(c(=O)n1-c1ccccc1C)C1(CCCCC1)Cc1ccccc1-2 | C02299483_decoy | MK14 | Decoy | 0 | -7.12524 | -5.94 | -3.25 | -3.633732 | 159,225 |
CC(C)(C)[C@H](Br)c1ccc2[nH]c(=O)oc2c1 | C42352589_decoy | MK14 | Decoy | 0 | -6.87733 | -4.41 | -0.92 | -2.731472 | 185,803 |
CCCN1C(=O)[C@]2(CC(=O)Nc3c2sc(C(=O)[O-])c3-c2ccccc2)c2cc(Cl)ccc21 | C36357850_decoy | MK14 | Decoy | 0 | -7.47344 | -6.12 | -1.57 | -3.723158 | 160,413 |
CCOC(=O)N[C@@H]1CCCN(S(=O)(=O)c2sccc2Br)C1 | C48445148_decoy | MK14 | Decoy | 0 | -8.49372 | -7.98 | -2.05 | -8.192499 | 190,905 |
CCn1c2ccccc2c2cc([C@H]3Nc4ccc(S(=O)(=O)NC5CCCCC5)cc4[C@@H]4C=CC[C@@H]34)ccc21 | C20684067_decoy | MK14 | Decoy | 0 | -9.93439 | -5.99 | -4.38 | -4.419501 | 187,686 |
CC[NH+]1CCN([C@H](c2ccc(C(C)C)cc2)c2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1 | C38546597_decoy | MK14 | Decoy | 0 | -6.8359 | -6.31 | -2.43 | -4.060232 | 161,556 |
Cc1ccc(CN2C(=O)c3sccc3N[C@@H]2SCC2[NH+]=c3ccccc3=[NH+]2)cc1 | C63709740_decoy | CXCR4 | Decoy | 0 | -9.17999 | -7.79 | -2.95 | -3.660819 | 83,528 |
NS(=O)(=O)c1ccc(/[NH+]=c2\oc3ccc(Cl)cc3cc2C(=O)Nc2ccc(Cl)cc2)cc1 | C59170529_decoy | WEE1 | Decoy | 0 | -10.8029 | -6.09 | -3.85 | -6.426079 | 115,838 |
Cc1ccc(-c2cc(C(=O)NN)c3ccc(Cl)c(C)c3n2)o1 | C02568583_decoy | MK14 | Decoy | 0 | -5.96457 | -4.62 | -0.58 | -2.726135 | 159,127 |
C[C@@H](C(=O)Nc1c(Cl)cc(N)cc1Cl)[NH+](C)[C@@H](C)C1CC1 | C36783013_decoy | MK14 | Decoy | 0 | -6.04363 | -4.19 | -1.6 | -3.078028 | 167,580 |
[NH3+][C@@H](c1cn[nH]c1)c1cc2c(cc1Br)OCCCO2 | C62776028_decoy | CXCR4 | Decoy | 0 | -7.79045 | -6.41 | -1.53 | -6.176724 | 84,631 |
O=C(N/N=C/c1ccc(Br)s1)C(O)(c1ccccc1)c1ccccc1 | C00977691_decoy | MK14 | Decoy | 0 | -8.8926 | -4.89 | -1.44 | -4.327598 | 169,732 |
N#C/C(=C\c1ccc(O)cc1)C(=O)Nc1ccc2c(c1)CCCC2 | C41688986_decoy | MK14 | Decoy | 0 | -8.30102 | -5.78 | -0.96 | -4.108003 | 184,202 |
COc1nc2ccccc2cc1[C@@H]1CC(=O)NC2=NN=C(C3CCC3)[C@H]21 | C65404265_decoy | MK14 | Decoy | 0 | -5.5518 | -5.04 | -0.66 | -2.856141 | 171,312 |
CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](Cc1ccc(O)cc1)(C(=O)[O-])[NH2+][C@H]2c1cccc2ccccc12 | C33551529_decoy | MK14 | Decoy | 0 | -7.89742 | -6.54 | -4.78 | -4.122706 | 179,194 |
CN1CCc2cc([C@H](CNC(=O)CC(c3ccccc3)c3ccccc3)[NH+]3CCCCC3)ccc21 | C38671530_decoy | MK14 | Decoy | 0 | -8.89848 | -5.71 | -3.56 | -4.556466 | 166,954 |
O=S(=O)(NC1CCCCC1)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1Cl)N2 | C14465798_decoy | MK14 | Decoy | 0 | -9.45085 | -5.67 | -0.97 | -4.467084 | 169,187 |
O=[N+]([O-])c1ccc(F)c(F)c1NCc1ccc(Br)s1 | C53163544_decoy | MK14 | Decoy | 0 | -6.81651 | -6.7 | -1.85 | -6.80677 | 185,608 |
CCCOc1ccc([C@@H]2[NH2+][C@](Cc3ccc(O)cc3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)cc1 | C33869227_decoy | MK14 | Decoy | 0 | -8.00931 | -5.34 | -4.42 | -4.955247 | 192,006 |
C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)COc1ccc(C(C)(C)C)cc1Br | C14038058_decoy | MK14 | Decoy | 0 | -6.61659 | -6.03 | -3.68 | -3.805044 | 163,330 |
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