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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@@H]([NH2+]CCc3c[nH]cn3)C[C@@H](CC(C)C)[NH+]21 | C08636169_decoy | MK14 | Decoy | 0 | -7.23237 | -5.14 | -3.87 | -3.632572 | 167,174 |
O=C(COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1F)NC(=O)Nc1ccc2c(c1)OCCO2 | C15623827_decoy | MK14 | Decoy | 0 | -6.32747 | -6.29 | -2.25 | -3.743595 | 164,290 |
Cc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccc(F)c(F)c4)cs3)n2N)cc1 | C10784740_decoy | MK14 | Decoy | 0 | -8.15299 | -6.15 | -1.2 | -4.505756 | 193,139 |
CC(C)C[NH2+]Cc1cc(Cl)cc(Cl)c1O[C@@H](C)C(N)=O | C62732936_decoy | CXCR4 | Decoy | 0 | -8.86323 | -7.3 | -1.83 | -10.009943 | 84,530 |
CCNC(=O)NC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1F)CCCC3 | C09332305_decoy | WEE1 | Decoy | 0 | -8.92395 | -9.18 | -3.85 | -9.652402 | 113,169 |
O=C(NCc1nc(-c2ccccc2)cs1)c1ccc(C[NH+]2CCC[C@H]2CO)[nH]c1=O | C14994954_decoy | MK14 | Decoy | 0 | -9.19869 | -5.82 | -1.85 | -4.722698 | 169,928 |
CC(C)(C)c1cc(O)c(O)c(C[NH+]2CCN(Cc3ccc4c(c3)CCO4)CC2)c1 | C23855000_decoy | MK14 | Decoy | 0 | -8.27012 | -5.54 | -1.42 | -3.920286 | 168,484 |
CC[C@@H](NC(=O)CN1C(=O)N[C@]2(C[C@H](C)CC(C)(C)C2)C1=O)c1ccccc1OC | C46729634_decoy | MK14 | Decoy | 0 | -6.18535 | -4.9 | -2.37 | -3.80795 | 161,662 |
CC(C)[C@@]12CN3C[C@@](C(C)C)(C[NH+](C1)[C@H]3[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C2=O | C19323209_decoy | CXCR4 | Decoy | 0 | -9.66865 | -7.2 | -1.62 | -4.054054 | 83,262 |
COc1cc(C[NH+]2CCOc3c(O)cc(-c4cccnc4)cc3C2)cc(OC)c1 | C12162687_decoy | MK14 | Decoy | 0 | -8.84152 | -5.21 | -0.77 | -4.269541 | 161,579 |
O=C(c1ccc([N+](=O)[O-])cc1)n1c(=S)oc2cc(Cl)ccc21 | C06241755_decoy | MK14 | Decoy | 0 | -6.56214 | -7.93 | -1.24 | -11.397395 | 171,729 |
CC(=O)c1cccc(NC(=O)CN2c3ccccc3[C@H](/C=C(\C#N)C3[NH+]=c4ccccc4=[NH+]3)[C@H]2C)c1 | C39934712_decoy | MK14 | Decoy | 0 | -7.17234 | -1.41 | -2.09 | -2.718912 | 167,052 |
O=C(NCc1ccccc1-n1cccn1)Nc1nnc(-c2ccccn2)s1 | C62648944_decoy | WEE1 | Decoy | 0 | -6.38847 | -7.64 | -0.17 | -6.164919 | 112,281 |
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)CCCNc2cccc(C)c2)C1 | C04457694_decoy | MK14 | Decoy | 0 | -7.8794 | -3.81 | -1.54 | -3.378772 | 188,241 |
[NH3+][C@@H]1C2=CC=C(c3cc[nH+]cc3)N[C@@H]2S[C@@H]1C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1 | C38999178_decoy | MK14 | Decoy | 0 | -10.5393 | -5.69 | -2.81 | -4.522312 | 163,529 |
CCc1nc(C)c(C[NH+]2CCn3c(CC(C)(C)C)nc(Cc4ccc(OC)cc4)c3C2)[nH]1 | C14535818_decoy | MK14 | Decoy | 0 | -6.41877 | -6.35 | -3.76 | -4.416696 | 187,784 |
Cc1cccc(N2C[C@@H](C(=O)Nc3c(C(=O)Nc4ccc5c(c4)OCO5)oc4ccccc34)CC2=O)c1 | C10246864_decoy | WEE1 | Decoy | 0 | -8.03792 | -10.94 | -3.7 | -8.784463 | 114,219 |
Cc1cc(Br)c(NC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c(Br)c1 | C20504198_decoy | MK14 | Decoy | 0 | -7.5155 | -4.38 | -1.25 | -4.395622 | 160,226 |
CCC[C@@H](C)C(=O)N1C[C@@H](C(=O)NCCc2ccc(Br)cc2)C2(CC[NH2+]CC2)C1 | C39652834_decoy | MK14 | Decoy | 0 | -6.79422 | -4.44 | -2.51 | -3.35637 | 168,799 |
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1cccc2ccccc12 | C04282364_decoy | MK14 | Decoy | 0 | -8.21661 | -3.69 | -1.47 | -3.529953 | 177,673 |
C=CCn1/c(=N/C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)sc2cc(SC)ccc21 | C08841379_decoy | MK14 | Decoy | 0 | -9.04197 | -4.29 | -2.46 | -4.023316 | 170,328 |
Cc1c(C(=O)Nc2cccc(Cl)c2)oc2c1/C(=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1)CCC2 | C40814614_decoy | MK14 | Decoy | 0 | -8.96647 | -7.13 | -3.35 | -4.980425 | 163,107 |
C=C(C)COc1ccc2c(c1C)O/C(=C\c1ccccc1)C2=O | C41431552_decoy | MK14 | Decoy | 0 | -7.48484 | -4.94 | -0.01 | -3.452095 | 187,614 |
O=C(NCc1ccc(F)cc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccc(Cl)cc3)C[C@H]12 | C35894724_decoy | MK14 | Decoy | 0 | -6.89416 | -6.53 | -5.09 | -4.36404 | 176,208 |
COC(=O)[C@@H]1CC2=C3CC=CC=C3N=C2[C@H]2C[C@@H]([NH+]3CC[C@@H](O)C3)C[C@@H](c3cccc(OC)c3)N21 | C39560887_decoy | MK14 | Decoy | 0 | -6.55479 | -5.16 | -2.46 | -3.223311 | 161,201 |
CCOc1ccc(Cc2c(C)nc(Nc3ccccc3)[nH]c2=O)cc1 | C16809667_decoy | MK14 | Decoy | 0 | -7.08445 | -7.17 | -1.19 | -9.190035 | 186,987 |
Cc1cccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@@H]2Nc2ccc(OC(F)(F)F)cc2)c1 | C38974750_decoy | MK14 | Decoy | 0 | -5.55871 | -5.39 | -2.14 | -3.038145 | 165,216 |
CC(C)NC(=O)C1CCN(C(=O)NCC2(c3ccc(Cl)cc3)CC2)CC1 | C67470063_decoy | MK14 | Decoy | 0 | -7.70981 | -5.65 | -2.75 | -4.686818 | 180,269 |
CCCC[C@@H](C)C(=O)N1C[C@@H](C(=O)NCC[NH+](C)C)C2(CC[NH2+]CC2)C1 | C39626429_decoy | CXCR4 | Decoy | 0 | -8.58178 | -7.31 | -1.47 | -9.261533 | 85,004 |
CC(C)CN1C(=O)[C@H](C(C)C)[NH2+]C12CCN(S(=O)(=O)c1cccc(Cl)c1)CC2 | C36014258_decoy | MK14 | Decoy | 0 | -6.22271 | -4.93 | -2.45 | -3.304299 | 161,006 |
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=N/NC(N)=O)CC[C@@H]32)C1 | C04897147_decoy | MK14 | Decoy | 0 | -6.96826 | -5.23 | -2.12 | -3.232745 | 176,979 |
Cc1ccc(-c2nc(C[NH2+]C(C)(C)c3ccc4c(c3)OCO4)cs2)o1 | C64343938_decoy | MK14 | Decoy | 0 | -6.99941 | -4.77 | -3.55 | -3.424414 | 166,012 |
COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)c3ccc(Cl)cc3)o2)[NH+]2CCCCC2)cc1 | C40322052_decoy | MK14 | Decoy | 0 | -10.0983 | -5.07 | -3.66 | -5.193996 | 161,464 |
O=C(Nc1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)[nH+]c1)Nc1ccc(F)cc1F | C37588276_decoy | WEE1 | Decoy | 0 | -8.96161 | -9.75 | -2.25 | -6.599251 | 112,123 |
Cc1ccc(Nc2nc(N)nc(C[NH+]3CCN(Cc4nc(=O)c5c(C)c(C)sc5[nH]4)CC3)n2)cc1 | C22786127_decoy | MK14 | Decoy | 0 | -9.99428 | -6.43 | -2.43 | -4.821258 | 183,643 |
c1ccc2c(CCNc3c4ccccc4[nH+]c4ccccc34)c[nH]c2c1 | C04073156_decoy | MK14 | Decoy | 0 | -5.48486 | -6.45 | -1.96 | -3.408156 | 165,845 |
O=C(OC[C@H]1CO[C@@]2(O1)C(=O)Nc1ccccc12)c1ccccc1O | C04717258_decoy | MK14 | Decoy | 0 | -5.64401 | -5.74 | -2.58 | -2.896409 | 182,275 |
CCc1cc([C@@H](C[NH3+])Cc2cc(Cl)ccc2OC)ccc1OC | C57762782_decoy | MK14 | Decoy | 0 | -7.92393 | -7.28 | -2.67 | -7.685105 | 165,865 |
Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(OCC(N)=O)cc2)Cc2ccccc2)cc1 | C02173216_decoy | MK14 | Decoy | 0 | -8.10934 | -5.54 | -4.51 | -5.51985 | 166,373 |
O[C@H](COc1ccc(OC[C@@H](O)CN2CCN(c3cccc[nH+]3)CC2)cc1)CN1CCN(c2cccc[nH+]2)CC1 | C00820863_decoy | MK14 | Decoy | 0 | -9.7221 | -5.63 | -3.6 | -5.115731 | 163,205 |
O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[NH+]2Cc2cccc(O)c2O)c1 | C35790063_decoy | MK14 | Decoy | 0 | -5.10709 | -5.48 | -1.78 | -3.364931 | 161,339 |
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)[C@H]2c2ccc(C(C)(C)C)cc2)s1 | C08845806_decoy | MK14 | Decoy | 0 | -7.15505 | -5.9 | -4.02 | -3.544821 | 168,037 |
C#CCOC[C@@H](O)C[NH+](Cc1ccccc1)Cc1nc2scc(-c3ccccc3C)c2c(=O)[nH]1 | C36207663_decoy | MK14 | Decoy | 0 | -9.41357 | -6.33 | -4.55 | -5.962667 | 174,290 |
O=C(CSc1c(Cl)cccc1Cl)NNC(=O)c1ccc(Cl)cc1 | C05038095_decoy | MK14 | Decoy | 0 | -8.97629 | -4.28 | -3.43 | -3.836156 | 169,725 |
Cc1ccc2c(=O)c3c(oc2c1C)C(=O)N(Cc1ccco1)[C@H]3c1ccc(Cl)cc1 | C40062753_decoy | MK14 | Decoy | 0 | -5.44824 | -5.83 | -2.82 | -3.53873 | 170,057 |
Cc1cc(O)c(C2=NN=C3C(=O)N(Cc4cccnc4)[C@@H](c4ccc(C(C)C)cc4)[C@H]32)cc1Cl | C09124348_decoy2 | MK14 | Decoy | 0 | -6.34248 | -5.53 | null | -3.310455 | 184,571 |
Fc1ccccc1[C@H]1C2=C(Nc3nnnn31)c1cc(Cl)ccc1O[C@H]2c1cccc(Cl)c1 | C28057722_decoy | MK14 | Decoy | 0 | -7.34804 | -6.19 | -3.09 | -3.243835 | 170,498 |
CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 | C09442281_decoy | MK14 | Decoy | 0 | -7.00489 | -7.76 | -2.97 | -4.82432 | 193,083 |
CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CC[NH+](Cc3cccc4cccnc34)CC2)C1=O | C12098605_decoy | MK14 | Decoy | 0 | -7.63668 | -4.95 | -4.88 | -4.039862 | 167,276 |
C[C@H]1C[C@@H](OC[C@H](O)C[NH+]2CCN(c3cccc[nH+]3)CC2)CC(C)(C)C1 | C05073746_decoy | MK14 | Decoy | 0 | -7.90995 | -6.41 | -3.8 | -4.032661 | 167,973 |
Cc1ccc(C(=O)N2C[C@H](C(=O)N[C@H]3CCCC[C@@H]3C)C3(CC[NH2+]CC3)C2)cc1 | C39635689_decoy | MK14 | Decoy | 0 | -9.29578 | -5.3 | -3.88 | -3.728325 | 173,341 |
CC1=c2cccc(Cl)c2=[NH+][C@H]1[C@@H]1C[C@H]2CN(C)C(=O)[C@]23CCC[NH+]13 | C64045358_decoy | CXCR4 | Decoy | 0 | -8.4179 | -8.95 | -0.62 | -6.758337 | 83,682 |
CCOC(=O)[C@@H]1[C@H](c2ccc(O)c(OC)c2)c2c(O)n[nH]c2C[C@@]1(C)O | C05543762_decoy | MK14 | Decoy | 0 | -6.32316 | -4.52 | -0.55 | -2.90297 | 183,050 |
CC1=C2C[C@H]3[C@@H](C[C@@]2(C)CCC1)OC(=O)[C@@H]3C[NH+]1CCC([NH+]2CCCCC2)CC1 | C04086592_decoy | CXCR4 | Decoy | 0 | -10.0309 | -9.36 | -1.28 | -8.575825 | 83,587 |
COc1cccc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)c1O | C03900528_decoy | MK14 | Decoy | 0 | -5.08885 | -8.1 | -0.04 | -3.505443 | 186,822 |
C[NH+](Cc1cccc(OC[C@H]2CCCN(C(=O)c3cn4ccsc4n3)C2)c1)Cc1ccc2ncccc2c1 | C12246357_decoy | WEE1 | Decoy | 0 | -8.76869 | -5.1 | -3.26 | -5.176656 | 111,963 |
O=C([C@H]1N=NC2=C1CCC2)N1CCC(N2c3ccc(F)cc3N[C@H]2C2CCC2)CC1 | C64152339_decoy | MK14 | Decoy | 0 | -6.24686 | -6.11 | -0.33 | -3.247821 | 175,318 |
O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+]([C@H](C(=O)c2c[nH]c3ccccc23)c2ccccc2)CC1 | C08881015_decoy | WEE1 | Decoy | 0 | -7.85832 | -10.34 | -5.65 | -8.26292 | 114,904 |
C[C@H](Nc1ccc(O)cc1[N+](=O)[O-])c1ccc(I)cc1 | C37320885_decoy | MK14 | Decoy | 0 | -5.27136 | -4.61 | -1.26 | -2.624641 | 176,701 |
Cc1cc2nc(C)c(=O)n(CC(=O)NCCC3=c4ccccc4=[NH+]C3)c2cc1C | C64491192_decoy | MK14 | Decoy | 0 | -6.593 | -1.52 | -1.35 | -2.431732 | 161,614 |
CCOC(=O)C1=C(COC(=O)CN2C(=O)c3ccccc3S2(=O)=O)NC(=O)N[C@H]1c1ccccc1 | C22025216_decoy | MK14 | Decoy | 0 | -5.18758 | -6.21 | -1.61 | -3.429906 | 164,294 |
O=S(=O)(Oc1ccccc1)c1cc(Cc2ccccc2)ccc1N1CC[NH2+][C@H](c2ccccc2O)C1 | C39530366_decoy | WEE1 | Decoy | 0 | -9.337 | -9.7 | -3.36 | -9.165888 | 111,480 |
CCN(C1CC[NH+](Cc2cc(C(C)C)c(C)cc2O)CC1)S(C)(=O)=O | C66859463_decoy | CXCR4 | Decoy | 0 | -9.4563 | -8.26 | -1.26 | -10.042931 | 82,925 |
C[C@H](Sc1nnc([C@H](C)[NH+](C)C)n1-c1ccc(F)cc1)C(=O)c1cccc(Cl)c1 | C12557987_decoy | CXCR4 | Decoy | 0 | -8.31933 | -8.26 | -3.92 | -10.254493 | 85,750 |
O=C(NCc1c(F)cccc1F)c1cc(C(=O)c2ccccc2F)c[nH]1 | CHEMBL1171612_active | MK14 | Active | 1 | -7.9557 | -5.7 | -1.83 | -3.891623 | 157,584 |
O=C1CN(c2ccc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(Cl)c(Cl)c4)C3)cc2)CCN1 | C46815489_decoy | WEE1 | Decoy | 0 | -10.0204 | -5.69 | -3.96 | -5.408426 | 113,294 |
Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2C(=S)NC(=O)c1ccc(Cl)cc1Cl | C12651304_decoy | MK14 | Decoy | 0 | -6.77412 | -5.28 | -0.18 | -3.678824 | 172,150 |
COc1ccccc1C[C@H](C)NC(=O)[C@H]1CN(C(=O)Cc2cccc(C)c2)CC12CC[NH2+]CC2 | C39686758_decoy | WEE1 | Decoy | 0 | -7.78428 | -8.61 | -1.92 | -7.393783 | 112,188 |
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(Cl)c2)cc1OC | C21220724_decoy | MK14 | Decoy | 0 | -5.55138 | -4.6 | -2.11 | -2.80677 | 165,693 |
CC[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)NC[C@@H](c3ccc(C)cc3)[NH+](C)C)cc2N1 | C19520596_decoy | MK14 | Decoy | 0 | -7.71718 | -6.39 | -3.01 | -5.236471 | 183,537 |
C/C(=N\NS(=O)(=O)c1ccc(CC(C)C)cc1)c1ccc(NC(=O)c2ccoc2C)cc1 | C20296001_decoy | MK14 | Decoy | 0 | -7.48104 | -5.65 | -3.52 | -4.148122 | 191,489 |
Cc1ccc(OCCC(=O)NCc2cc[nH+]c(N3CC[NH+](C)CC3)c2)cc1C | C48336389_decoy | CXCR4 | Decoy | 0 | -7.87011 | -6.95 | -1.9 | -6.311764 | 85,150 |
CC(=O)N[C@H]1Nc2ccc(CC(=O)NCCC3=c4cc(Cl)ccc4=[NH+]C3)cc2S1 | C64491147_decoy | MK14 | Decoy | 0 | -9.55404 | -9.31 | -3.67 | -6.885494 | 163,419 |
C[C@H](NS(=O)(=O)c1c(N)cc(Br)cc1Br)c1ccsc1 | C61360520_decoy | MK14 | Decoy | 0 | -6.52146 | -3.95 | -2.1 | -2.831125 | 172,219 |
COc1c(Cl)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1Cl | C26464963_decoy | MK14 | Decoy | 0 | -8.96442 | -6.58 | -1.33 | -5.410913 | 175,892 |
CC[C@H](c1nnnn1C(C)(C)CC)[NH+](Cc1ccc2c(c1)OCO2)Cc1cc2c(C)ccc(C)c2[nH]c1=O | C13065178_decoy | MK14 | Decoy | 0 | -6.41162 | -5.31 | -2.31 | -3.540833 | 162,388 |
CC1=C(C(=O)OC2CCCC2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 | C19855520_decoy | MK14 | Decoy | 0 | -7.35586 | -4.39 | -0.97 | -3.126067 | 185,446 |
CONC(=O)c1ccc(C)c(Nc2nc(N3CCCN(C)CC3)nc(N(C)CC(C)(C)C)c2C#N)c1 | CHEMBL196741_active | MK14 | Active | 1 | -7.33862 | -6.79 | -2.4 | -5.925799 | 157,197 |
CCOc1ccc(-n2c(N/N=C/C=C/c3ccccc3OC)nc3c(c2=O)C(C)(C)Cc2ccccc2-3)cc1 | C40034852_decoy | MK14 | Decoy | 0 | -7.2155 | -5.46 | -3.53 | -3.468766 | 180,360 |
CCOC(=O)/C=C/c1ccc(NC(=O)N2CCC(c3ccccc3)CC2)cc1 | C59039928_decoy | MK14 | Decoy | 0 | -6.38372 | -5.24 | -1.46 | -3.726377 | 190,868 |
C=CCc1ccc(OCCOc2c(Cl)cc(/C=C3/C(=[NH2+])N4OC(C)=CC4=NC3=O)cc2OC)c(OC)c1 | C20236175_decoy | MK14 | Decoy | 0 | -7.60464 | -5.64 | -2.05 | -4.073708 | 181,567 |
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCCCO4)c2)cc1F | C32284616_decoy | WEE1 | Decoy | 0 | -9.09597 | -5.19 | -2.59 | -5.53909 | 112,987 |
COc1ccc([C@H]2C(C#N)=C(N)O[C@@H]3N=NC(C)=C23)cc1COc1cccc(C(F)(F)F)c1 | C39140859_decoy | MK14 | Decoy | 0 | -6.05882 | -6.64 | -0.12 | -3.695147 | 191,643 |
CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 | C17113598_decoy | WEE1 | Decoy | 0 | -8.56391 | -4.99 | -3.05 | -3.905304 | 116,671 |
O=C(CSc1n[nH]c(N/N=C/c2cc(Br)ccc2O)n1)Nc1ccc(F)c(F)c1 | C59016982_decoy | MK14 | Decoy | 0 | -6.93095 | -5.99 | -2.13 | -4.029803 | 191,969 |
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)Nc1ccc(Cl)cc1C(=O)[O-] | C13260177_decoy | WEE1 | Decoy | 0 | -8.0149 | -9.16 | -3.34 | -7.408055 | 116,619 |
CCOc1cc(C[NH2+]C[C@H]2CCCN2CC)cc(Cl)c1OCc1c(F)cccc1Cl | C40720539_decoy | MK14 | Decoy | 0 | -7.56356 | -6.59 | -2.8 | -6.586923 | 160,061 |
Cc1cccc(C(=O)NC(Nc2nc3ccc(S(C)(=O)=O)cc3s2)(C(F)(F)F)C(F)(F)F)c1 | C02050335_decoy | WEE1 | Decoy | 0 | -7.45509 | -9.35 | -3.78 | -8.563874 | 111,804 |
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)cc1Br | C20881957_decoy | MK14 | Decoy | 0 | -6.29446 | -4.86 | -1.14 | -2.928319 | 193,445 |
O=S(=O)(NC[C@H]1CCCO1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(OCc3ccccc3)cc1)N2 | C20703739_decoy | MK14 | Decoy | 0 | -10.5725 | -6.52 | -2.42 | -5.426659 | 175,937 |
Cc1ccc2c(c1)=C(CC[NH2+][C@H]1CC(=O)N(c3ccc(Br)cc3)C1=O)C[NH+]=2 | C63980235_decoy | CXCR4 | Decoy | 0 | -8.93048 | -8.79 | -1.36 | -7.917801 | 85,224 |
COc1ccc(/C=C/C([O-])=N/C2=NN3C(=NC(c4ccccc4)=C[C@H]3c3ccc(F)cc3)N2)cc1 | C02255362_decoy | MK14 | Decoy | 0 | -7.03086 | -5.3 | -1.23 | -3.573743 | 160,416 |
O=[N+]([O-])c1cccc([C@H]2Nc3ccc(OCc4ccccc4)cc3[C@H]3C=CC[C@H]32)c1 | C20705353_decoy | MK14 | Decoy | 0 | -6.13413 | -5.72 | -1.63 | -3.243218 | 175,249 |
CCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@@H](c3ccccc3F)N2)c1O | C20764329_decoy | MK14 | Decoy | 0 | -7.20451 | -5.31 | -2.22 | -3.403951 | 169,154 |
Cc1ccc([C@H]2[NH+]=NC=C2C[NH2+]CCc2nc(C)c3c(n2)CCCC3)cc1C | C39442464_decoy | CXCR4 | Decoy | 0 | -9.0638 | -9.65 | -2.04 | -8.466626 | 83,950 |
O=[N+]([O-])c1ccc(NCc2cn3cc(Br)ccc3n2)c2ncccc12 | C54841368_decoy | MK14 | Decoy | 0 | -5.22509 | -5.8 | -1.16 | -3.014594 | 161,312 |
Cc1ccc(N2C(SCC(=O)N/N=C/C3=c4ccccc4=[NH+]C3)=NN[C@@H]2c2ccc(Cl)cc2)cc1 | C39575890_decoy | MK14 | Decoy | 0 | -7.71999 | -5.94 | -4.88 | -4.827563 | 173,110 |
O=c1c(Cl)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)cnn1C1[NH+]=c2ccccc2=[NH+]1 | C39927463_decoy | MK14 | Decoy | 0 | -7.18468 | -5.84 | -1.61 | -3.506843 | 160,102 |
O=C(NC[C@H]1CN(c2ccccc2)C(=O)O1)C1c2ccccc2Oc2ccccc21 | C09068383_decoy | MK14 | Decoy | 0 | -5.67949 | -6.44 | -2.32 | -4.487212 | 189,830 |
Cc1ccc(NC(=O)c2[nH]cnc2/N=C2/SC[C@@](O)(c3ccc(C)cc3)N2c2ccccc2)cc1 | C16949341_decoy | WEE1 | Decoy | 0 | -8.28544 | -6.2 | -4.66 | -4.580872 | 114,391 |
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