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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[NH+](CC)[C@@H](CNC(=O)NC[C@H](c1cccs1)[NH+](C)C)c1ccco1 | C67003404_decoy | CXCR4 | Decoy | 0 | -8.22121 | -7.66 | -4.69 | -4.301431 | 84,033 |
C=CCNc1nc(SCc2ccccc2Cl)nc2c1CCCC2 | C05480613_decoy | MK14 | Decoy | 0 | -9.9783 | -6.84 | -1.33 | -8.536 | 185,227 |
COc1ccc(O)c([C@@H](C)[NH2+]Cc2ccc(Br)cc2)c1 | C42352316_decoy | MK14 | Decoy | 0 | -8.39461 | -4.89 | -1.72 | -3.792797 | 165,854 |
COc1ccccc1CN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1([NH2+][C@H]2C(C)C)C(=O)Nc2ccccc21 | C04082702_decoy | MK14 | Decoy | 0 | -6.44047 | -5.52 | -2.47 | -3.224704 | 179,872 |
CCc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 | C12882358_decoy | MK14 | Decoy | 0 | -6.61309 | -5.74 | -3.04 | -3.587086 | 189,581 |
CC(C)OC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc2c1CCCC2 | C05860390_decoy | MK14 | Decoy | 0 | -6.28313 | -6.47 | -4.38 | -3.813315 | 163,573 |
C[C@@]1(C(=O)NCc2ccc(Cl)cc2)Cn2c(cc3ccsc32)C(=O)N1Cc1ccco1 | C64892819_decoy | MK14 | Decoy | 0 | -6.70928 | -5.79 | -3.51 | -4.885341 | 181,369 |
CCCCCCN(C(=O)c1c(O)cccc1O)[C@H](C(=O)NC(C)(C)C)c1ccc(Cl)cc1 | C36514670_decoy | MK14 | Decoy | 0 | -6.1837 | -4.86 | -3.42 | -3.28665 | 160,756 |
C[C@@H]([NH2+]CC1(c2ccc(Cl)cc2)CCOCC1)C(=O)Nc1ccccc1OC(F)F | C60036317_decoy | MK14 | Decoy | 0 | -6.72423 | -5.14 | -1.41 | -4.583149 | 189,568 |
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc(F)c(F)c4)C3=O)ccc21 | C16464044_decoy | MK14 | Decoy | 0 | -6.95994 | -5.91 | -1.66 | -3.619388 | 192,893 |
S=C1N=[NH+][C@@H](c2ccncc2)N1/N=C/C1=CN(c2ccccc2)N[C@@H]1c1ccc(Cl)cc1 | C39336738_decoy | MK14 | Decoy | 0 | -8.64936 | -6.76 | -3.92 | -4.122192 | 182,402 |
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O | C00726679_decoy | MK14 | Decoy | 0 | -7.03846 | -4.99 | -2.27 | -3.509497 | 173,383 |
CCN(Cc1ccc(Cl)s1)C(=O)[C@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 | C37799984_decoy | MK14 | Decoy | 0 | -8.47881 | -6.48 | -1.5 | -7.187813 | 165,651 |
O=C(Nc1ccccc1NC(=O)c1cccc(S(=O)(=O)NC2CC2)c1)c1ccc(Cl)cc1 | C24639400_decoy | WEE1 | Decoy | 0 | -9.66829 | -5.43 | -1.3 | -5.839306 | 111,331 |
Cc1cc(C)c(C)c(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)c1 | C01937542_decoy | MK14 | Decoy | 0 | -6.83596 | -7.94 | -1.06 | -4.516006 | 173,529 |
BrC[C@@H](OC[C@@H]1CCOC1)c1ccc(Br)cc1 | C50481788_decoy | MK14 | Decoy | 0 | -7.65565 | -5.87 | -0.48 | -10.003887 | 174,715 |
COc1ccc(C(=O)[O-])cc1S(=O)(=O)/N=c1/[nH]c(-c2ccc(OC(F)F)cc2)c(C)s1 | C13030714_decoy | WEE1 | Decoy | 0 | -8.7047 | -8.02 | -1.47 | -8.226486 | 116,643 |
Cc1c(C(=O)N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)sc2nc3n(c(=O)c12)CCCCC3 | C27299634_decoy | WEE1 | Decoy | 0 | -9.99857 | -8.65 | -2.61 | -11.346069 | 112,925 |
Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(N3CCC(C)CC3)cc2)c2cccc(C)c2C)cc1 | C22347497_decoy | MK14 | Decoy | 0 | -6.93123 | -6.43 | -2.04 | -3.946223 | 184,892 |
CC[C@@H](C)Sc1nnc(NC(=O)CSc2nc(N/N=C/c3ccc(OC)c(OC)c3)n[nH]2)s1 | C21039170_decoy | MK14 | Decoy | 0 | -9.37608 | -6.03 | -2.81 | -4.891935 | 166,464 |
Cc1ccccc1C[NH+](C)[C@@H](C[NH3+])c1ccc(Br)o1 | C48872086_decoy | CXCR4 | Decoy | 0 | -8.04404 | -7.09 | -2.03 | -7.722586 | 83,063 |
O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)NCCc1[nH+]c[nH]c12)c1cccs1 | C24985650_decoy | MK14 | Decoy | 0 | -7.58626 | -4.98 | -2.63 | -3.743848 | 163,394 |
C[C@@H](NC(=O)C[NH+](C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1)c1ccc(Cl)cc1Cl | C23259728_decoy | MK14 | Decoy | 0 | -9.06463 | -4.67 | -2.11 | -4.22395 | 160,692 |
Cc1ccc(C(=O)Nc2cc[nH]n2)cc1Nc1ncnc2c1cnn2-c1ccccc1 | CHEMBL410136_active | MK14 | Active | 1 | -8.05794 | -9.57 | 0.2 | -8.609858 | 157,353 |
Nc1nc(Cc2nc3ncc(Br)cc3[nH]2)cs1 | C43460825_decoy | WEE1 | Decoy | 0 | -8.76021 | -7 | 0.16 | -15.153502 | 115,542 |
CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)ccc1O | C00675443_decoy | MK14 | Decoy | 0 | -7.31557 | -3.02 | -2.33 | -2.562983 | 170,777 |
Cc1ccc(Cl)cc1-n1nc(-c2c(C)nc3scc(CC(=O)NCCC(C)C)n3c2=O)cc1C | C35911995_decoy | MK14 | Decoy | 0 | -9.43384 | -5.26 | -2.11 | -4.477223 | 184,754 |
Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH2+][C@@H]3CCCC[C@@H]3C)CC2)cc1 | C04897768_decoy | MK14 | Decoy | 0 | -7.75403 | -4.68 | -2.87 | -3.689804 | 158,225 |
CC(C)C(=O)Nc1ccc(NC(=O)C(=O)N[C@H](C)C[NH+]2CCC[C@H](C)C2)cc1 | C67397892_decoy | MK14 | Decoy | 0 | -8.10531 | -4.66 | -1.41 | -4.584096 | 189,069 |
NC(=O)c1c(NC(=O)CSc2nc3ccccc3[nH]2)sc2c1CCCC2 | C08725553_decoy | MK14 | Decoy | 0 | -6.10587 | -5.23 | -1.22 | -2.984972 | 174,028 |
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)O)[NH+](C)C1 | C31357046_decoy | CXCR4 | Decoy | 0 | -8.57922 | -8.7 | -2.68 | -9.531464 | 83,255 |
CSc1ccc(NC(=O)C(=O)NCC(C)(C)[NH+]2CCc3ccccc3C2)cc1 | C41926768_decoy | MK14 | Decoy | 0 | -9.61227 | -6.27 | -0.76 | -6.835731 | 158,412 |
CCCNC(=O)c1csc(-c2ccccc2OCc2ccc(Cl)c(Cl)c2)n1 | C34714436_decoy | MK14 | Decoy | 0 | -8.9253 | -7.86 | -0.78 | -10.689853 | 189,643 |
O=C(CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)N/N=C/c1ccc(Br)cc1 | C11667585_decoy | WEE1 | Decoy | 0 | -8.71686 | -9.69 | -4.85 | -9.04328 | 111,818 |
C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)/[NH+]=c1/ccc2c(C(F)(F)F)cc(O)oc-2c1 | C35051130_decoy | CXCR4 | Decoy | 0 | -8.76665 | -9.06 | -2.32 | -4.496693 | 83,284 |
CCOC(=O)C1CCC(CNC(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@H]2c2ccccc2F)CC1 | C63571358_decoy | MK14 | Decoy | 0 | -9.41591 | -6.19 | -4.71 | -5.744417 | 165,214 |
O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)N1CCCCCC1 | C38039592_decoy | MK14 | Decoy | 0 | -7.09323 | -5.33 | -0.55 | -3.366916 | 171,744 |
N#CC1=C(N)Oc2cc(OC(=O)c3ccc(F)cc3)ccc2[C@H]1c1cccs1 | C38656203_decoy | WEE1 | Decoy | 0 | -8.92012 | -9.46 | -0.38 | -8.193432 | 116,683 |
O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1(c2ccc(Cl)cc2)CCCC1 | C38735285_decoy | MK14 | Decoy | 0 | -8.62058 | -4.66 | -3.42 | -3.653669 | 185,511 |
CCN/C(=N\c1ccc(Cl)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O | C19827480_decoy | MK14 | Decoy | 0 | -7.90849 | -6.62 | -2.78 | -4.547211 | 179,067 |
COc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C[NH+]1C | C08771238_decoy | MK14 | Decoy | 0 | -4.9795 | -4.92 | -3.25 | -2.910563 | 192,424 |
O=c1[nH]cnc2c1sc1nnc(-c3ccccc3)c(-c3ccccc3)c12 | C01033664_decoy | MK14 | Decoy | 0 | -6.69837 | -5.64 | -4.89 | -4.226803 | 164,717 |
O=C1[NH+]=c2ccccc2=C/C1=C/NC[C@@H](O)c1ccc(F)c(F)c1 | C41701504_decoy | MK14 | Decoy | 0 | -7.55799 | -5.53 | -0.68 | -3.657006 | 158,844 |
C[C@H](C(=O)N1CCN(C)CC1)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O | C20504555_decoy | WEE1 | Decoy | 0 | -8.35985 | -5.5 | -3.83 | -5.477382 | 111,572 |
Cc1ccc(C)c(N2CCN(C(=S)Nc3ccc4[nH+]c(N5CCCC5)cc(C)c4c3)CC2)c1 | C20183141_decoy | WEE1 | Decoy | 0 | -10.7714 | -9.39 | -2.66 | -9.452194 | 116,861 |
O=C(CC1=c2ccccc2=[NH+]C1)N1CCC(N2c3[nH+]cccc3N[C@@H]2CCc2ccccc2)CC1 | C64143596_decoy | MK14 | Decoy | 0 | -6.77918 | -4.95 | -3.23 | -4.238492 | 168,161 |
Cc1cc(Br)cc(N)c1NC(=O)c1cscn1 | C62353513_decoy | WEE1 | Decoy | 0 | -7.44912 | -7.95 | -0.36 | -7.541095 | 112,797 |
Cc1ccsc1C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2 | C57381976_decoy | WEE1 | Decoy | 0 | -10.4695 | -7.24 | -1.55 | -7.923106 | 114,691 |
O=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CCC[NH+](Cc2nc(-c3ccc(Cl)cc3)no2)C1 | C31045529_decoy | MK14 | Decoy | 0 | -8.6999 | -5.28 | -3.49 | -4.185506 | 164,544 |
Cc1ccc(OCC(=O)NNC(=O)[C@H](C)Oc2c(C)cc(Br)cc2C)cc1 | C14643121_decoy | MK14 | Decoy | 0 | -7.59648 | -4.66 | -1.83 | -3.812672 | 178,390 |
CCCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC | C02117986_decoy | MK14 | Decoy | 0 | -6.58245 | -4.3 | -0.72 | -3.116783 | 171,623 |
C[NH+](Cc1ccccc1NCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCCC1 | C09125884_decoy | MK14 | Decoy | 0 | -8.86387 | -5.72 | -3.52 | -4.39735 | 190,072 |
C=CCn1c(N/N=C/c2ccc(Br)cc2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 | C40036750_decoy | MK14 | Decoy | 0 | -7.49227 | -7.92 | -4.61 | -4.426857 | 173,013 |
CC[C@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc(Cl)cn3)[nH]c(=O)c12 | C18342769_decoy | MK14 | Decoy | 0 | -8.96973 | -6.37 | -3.76 | -7.014756 | 178,392 |
COC(=O)c1c(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)sc2c1CCN(C(=O)CC1=CCCCC1)C2 | C15072226_decoy | MK14 | Decoy | 0 | -9.20367 | -4.85 | -3.43 | -4.531145 | 189,238 |
O=C1/C(=C/c2cc(Br)ccc2O)S/C(=N/N=C\C=C\c2ccccc2)N1Cc1ccco1 | C47138782_decoy | MK14 | Decoy | 0 | -10.2577 | -5.6 | -3.7 | -5.230488 | 172,954 |
Cc1nc(-c2ccc(N(C)C)cc2)cc([C@H]2C[NH+]3CC[C@H]2C[C@@H]3COC(=O)Nc2ccc(F)cc2F)n1 | C15672494_decoy | MK14 | Decoy | 0 | -7.72738 | -5.6 | -3.14 | -3.986875 | 162,397 |
Cc1cccc(CC(=O)N2C[C@@H](C(=O)NCCc3cc(C)ccc3C)C3(CC[NH2+]CC3)C2)c1 | C39677095_decoy | MK14 | Decoy | 0 | -6.68489 | -5.92 | -3.47 | -3.887946 | 168,807 |
Cc1cc(C)c2c(c1)/C(=N/Nc1ccc(C(=O)N[C@@H](C)CCc3ccccc3)cc1)C(=O)N2 | C23322331_decoy | MK14 | Decoy | 0 | -8.74552 | -6.33 | -2.22 | -4.669274 | 178,733 |
O=C(c1ccc2cc[nH]c2c1)N1CCc2c(cnn2-c2ccccc2Cl)C1 | CHEMBL242908_active | MK14 | Active | 1 | -8.1623 | -4.96 | 0.02 | -3.416671 | 157,656 |
Cc1cc(C)cc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)c1 | C04491958_decoy | MK14 | Decoy | 0 | -7.2828 | -8.44 | -4.51 | -4.81586 | 191,324 |
CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NS(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 | C13247345_decoy | WEE1 | Decoy | 0 | -8.88375 | -8.8 | -1.96 | -8.646948 | 114,160 |
COc1ccc2c(c1)[C@@]1(C(=O)N2)[C@H](C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)[C@H]2CSCN21 | C35855210_decoy | MK14 | Decoy | 0 | -6.63372 | -6.77 | -1.97 | -3.837997 | 173,057 |
COC[C@H]1CCC[NH+]1C[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1 | C43527621_decoy | MK14 | Decoy | 0 | -8.31187 | -6.05 | -2.55 | -4.33612 | 168,140 |
CC(C)c1ccc([C@H]2C(C#N)=C(SCC(N)=O)NC3=C2C(=O)CCC3)cc1 | C02343362_decoy | MK14 | Decoy | 0 | -7.84227 | -4.81 | -1.92 | -3.64559 | 190,505 |
NNc1cc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc(Cl)n1 | C51090836_decoy | WEE1 | Decoy | 0 | -7.62133 | -7.23 | -1.21 | -7.510841 | 115,536 |
Cc1ccccc1O[C@H](C)C(=O)NNC(=O)COc1c(C)cc(Br)cc1Br | C13994165_decoy | WEE1 | Decoy | 0 | -8.21272 | -7.69 | -1.1 | -9.556492 | 113,816 |
CCOc1cc(/C=C2\CCCn3c2nc2c(Cc4ccccc4)cccc2c3=O)cc(-c2ccccc2O)c1 | C39483105_decoy | MK14 | Decoy | 0 | -8.38588 | -7.37 | -3.4 | -5.109642 | 172,950 |
[NH3+]Cc1cc(F)ccc1Oc1c(Cl)cc([N+](=O)[O-])cc1Cl | C50440552_decoy | MK14 | Decoy | 0 | -6.73182 | -6.94 | -0.32 | -6.521404 | 188,346 |
Cc1ccccc1CC(=O)N1C[C@@H](C(=O)NC[C@H](c2cccnc2)[NH+]2CCCC2)C2(CC[NH2+]CC2)C1 | C39595248_decoy | MK14 | Decoy | 0 | -6.4039 | -4.6 | -2.49 | -3.279638 | 163,188 |
COc1ccc(CCN2C(=O)C[C@H](C(=O)Nc3ccccc3F)S/C2=N\c2ccc(OC)cc2)cc1 | C58942203_decoy | MK14 | Decoy | 0 | -7.81288 | -5.56 | -3 | -3.966643 | 180,419 |
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc(OCc3ccc(Cl)cc3)c(Br)c2)cc1 | C20876476_decoy | MK14 | Decoy | 0 | -8.80362 | -7.74 | -3.43 | -10.564858 | 188,289 |
CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)CCc3ccccc3)c2)s1 | CHEMBL194201_active | MK14 | Active | 1 | -7.76821 | -5.33 | -2.06 | -4.277102 | 157,449 |
I[C@H]1CCC[C@]2(CCC[C@H](Cc3ccccc3)[NH+]2Cc2ccccc2)C1 | C39520660_decoy | MK14 | Decoy | 0 | -6.1982 | -3.73 | -3.12 | -2.680368 | 173,257 |
CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2ccco2)N3)C1 | C04553417_decoy | MK14 | Decoy | 0 | -8.7981 | -8.25 | -0.69 | -7.944728 | 184,258 |
CN(C[C@@H]1C=c2cc(F)ccc2=[NH+]1)C(=O)[C@@H]1C=C(COc2c(F)cccc2F)ON1 | C64093545_decoy | CXCR4 | Decoy | 0 | -7.41697 | -9.89 | -1.77 | -4.152766 | 84,133 |
Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)o1 | C21225764_decoy | MK14 | Decoy | 0 | -6.43448 | -5.11 | -3.08 | -2.800846 | 179,352 |
CSc1ccc(NC(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)cc1 | C10928209_decoy | MK14 | Decoy | 0 | -8.19263 | -4.75 | -1.29 | -4.210157 | 188,380 |
O=C(C[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccc(Cl)cc1 | C33781267_decoy | MK14 | Decoy | 0 | -6.79047 | -5.07 | -1.41 | -3.208761 | 175,511 |
C/C(=N\NC(N)=S)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C | C12474828_decoy | MK14 | Decoy | 0 | -8.57016 | -5.18 | -0.84 | -4.454392 | 160,830 |
CCCC[NH+](C)[C@@H](C[NH3+])c1cc(Cl)c(OCC)c(OCC)c1 | C32089012_decoy | CXCR4 | Decoy | 0 | -8.87817 | -6.89 | -3.13 | -10.000838 | 83,991 |
CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1)C1=C(CCCC1=O)N2 | C05868803_decoy | MK14 | Decoy | 0 | -8.9868 | -5.44 | -4.63 | -3.984243 | 177,688 |
Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)nnc1-c1cccc([N+](=O)[O-])c1 | C59790017_decoy | MK14 | Decoy | 0 | -6.84936 | -6.89 | -1.86 | -4.242625 | 191,318 |
CCC(CC)C(=O)N1CCC(NC(=O)N2CC[C@@H]([NH+]3CCCC3)C2)CC1 | C66187069_decoy | MK14 | Decoy | 0 | -7.8997 | -5.12 | -3.51 | -3.28186 | 191,016 |
C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1Cc2ccccc2C[C@@H]1C(N)=O | C57753909_decoy | MK14 | Decoy | 0 | -7.2738 | -5.05 | -5.25 | -3.535681 | 182,455 |
C[C@@H](Br)[C@@H](C)Cc1ccc([N+](=O)[O-])cc1Cl | C49964438_decoy | MK14 | Decoy | 0 | -6.92774 | -4.82 | -0.36 | -3.737476 | 187,607 |
COCCCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2[C@H]1c1cccc(OCc2ccccc2)c1 | C39911731_decoy | MK14 | Decoy | 0 | -6.67325 | -5.12 | -3.08 | -3.603862 | 186,161 |
Cc1ccc([C@H](CC(=O)[O-])NC(=O)C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)cc1 | C13180218_decoy | MK14 | Decoy | 0 | -8.01861 | -6.09 | -3.9 | -5.111533 | 179,032 |
CC[NH+](CC)[C@H](C(=O)Nc1ccc(NC(=O)NC(C)C)cc1)c1ccccc1 | C67246393_decoy | CXCR4 | Decoy | 0 | -7.72036 | -7.27 | -3.19 | -3.860441 | 84,384 |
CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(N(C)C)cc1 | C09313307_decoy | MK14 | Decoy | 0 | -7.86659 | -5.37 | -1.76 | -3.907749 | 163,846 |
COc1ccc2c(c1)CCCN2C(=O)[C@H](C)Oc1ccc(Br)cc1 | C21975735_decoy | MK14 | Decoy | 0 | -5.61073 | -5.25 | -3.04 | -3.087364 | 179,394 |
CCN1C(=O)[C@H](CC(=O)Nc2c(C)cccc2C)Nc2cc(S(=O)(=O)N(C)C)ccc21 | C09631642_decoy | MK14 | Decoy | 0 | -6.61706 | -6.05 | -2.92 | -3.615808 | 182,636 |
COc1ccc(Cl)cc1NC(=S)/N=C(\NCCc1ccc(O)cc1)Nc1nc(C)cc(C)n1 | C14158896_decoy | MK14 | Decoy | 0 | -7.07455 | -5.56 | -5.24 | -3.743142 | 167,428 |
CCOC(=O)c1c(NC(=O)[C@H]2COc3ccccc3O2)sc2c1CC(C)(C)[NH2+]C2(C)C | C08860078_decoy | MK14 | Decoy | 0 | -9.41534 | -6.16 | -1.7 | -4.518767 | 190,143 |
COc1ccc(OC)c([C@H]2Oc3ccc(Cl)cc3C3=C2[C@H](c2cccs2)N2NC=NC2=N3)c1 | C25784102_decoy | MK14 | Decoy | 0 | -7.0203 | -5.15 | -4 | -3.352646 | 177,555 |
CCc1c(-c2ccc(C#N)cc2)c(C(N)=O)c(C)n1C1CCCCCCC1 | C33594316_decoy | MK14 | Decoy | 0 | -8.03556 | -4.43 | -0.15 | -3.466958 | 169,301 |
Cc1ccc(C)c(OC2CC[NH+]([C@@H](C)c3nnc(-c4cccs4)o3)CC2)c1 | C66437307_decoy | CXCR4 | Decoy | 0 | -9.4831 | -8.59 | -2.46 | -10.709481 | 85,836 |
O=C(CCCCCNc1nc(=S)[nH]c2ccccc12)NC1CC[NH+](Cc2ccccc2)CC1 | C20646128_decoy | MK14 | Decoy | 0 | -9.28012 | -5.62 | -3.18 | -4.604257 | 160,133 |
COC(=O)[C@@H]1[NH+]=c2cccc(OC)c2=C1NC(=O)[C@@H](C)[NH+]1CCc2ccccc2C1 | C38691086_decoy | MK14 | Decoy | 0 | -6.47535 | -6.82 | -3.25 | -4.054784 | 167,693 |
C[C@]1(c2cccc(Br)c2)NC(=O)N(C[C@@H](O)COc2ccc(-c3ccccc3)cc2)C1=O | C11376995_decoy | MK14 | Decoy | 0 | -8.07455 | -5.91 | -3.85 | -4.272373 | 183,732 |
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