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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
O=C(NCc1ccccc1C[NH+]1CCCC1)NC[C@]1(O)CCCc2ccccc21 | C66907989_decoy | MK14 | Decoy | 0 | -9.20519 | -7.58 | -3.16 | -11.213357 | 159,610 |
O=C(CS[C@H]1NN[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccccc1)N/N=C/C1=c2ccccc2=[NH+]C1 | C38959984_decoy | WEE1 | Decoy | 0 | -9.77251 | -9.94 | -4.1 | -11.406472 | 111,225 |
CC(C)c1nc(-c2cc(Cl)c3c(c2)OCCO3)c(N)s1 | C50308935_decoy | MK14 | Decoy | 0 | -8.12344 | -4.57 | -0.23 | -3.758612 | 159,057 |
O=C(CN1CC[NH+](CC(=O)Nc2cccc(C(F)(F)F)c2)CC1)Nc1ccc(F)cc1 | C20767172_decoy | WEE1 | Decoy | 0 | -7.71568 | -7.52 | -2.9 | -6.054832 | 113,066 |
C[NH+]1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4cccc(Br)c4)cc2)N3)C1 | C08448852_decoy | MK14 | Decoy | 0 | -6.85881 | -5.71 | -1.55 | -3.920451 | 159,272 |
C/C(=N\NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1)c1cccc(Br)c1 | C16712382_decoy | MK14 | Decoy | 0 | -6.74582 | -5.66 | -2.34 | -4.125747 | 179,589 |
Cc1cc(C)nc(N/C(=N/C(=O)N2c3ccccc3Sc3ccccc32)[N-]c2ccccc2)n1 | C18165195_decoy | MK14 | Decoy | 0 | -3.88954 | -5.4 | -4.77 | -2.602891 | 160,414 |
NN1[C@@H]([C@@H]2C=C(c3ccc(Cl)cc3)N=N2)N=N[C@H]1SCC(=O)Nc1ccccc1-c1ccccc1 | C39593069_decoy | MK14 | Decoy | 0 | -8.82425 | -6 | -3.47 | -4.906088 | 181,151 |
Cc1ccc(-c2nnc(SCC(=O)N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccco3)n2N)cc1 | C10785185_decoy | MK14 | Decoy | 0 | -9.95701 | -2.94 | -1.7 | -4.672184 | 188,029 |
CCOC(=O)CN1C(=O)[C@@]2(N[C@H](CC(C)C)[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]32)c2ccccc21 | C15319399_decoy | MK14 | Decoy | 0 | -6.59037 | -6.61 | -4.23 | -4.630761 | 189,288 |
COc1c(Cl)cc(Cl)cc1/C=N/NC(=O)COc1ccc(Cl)cc1 | C00850717_decoy | MK14 | Decoy | 0 | -8.05186 | -4.46 | -2.67 | -3.800409 | 190,827 |
COc1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)Nc2ccc(C)cc2C)c(OC)c1 | C28308813_decoy | WEE1 | Decoy | 0 | -8.90158 | -8.38 | -2.89 | -8.014285 | 116,817 |
COc1ccc([C@H]2[NH2+][C@](C(=O)[O-])([C@@H](C)O)[C@@H]3C(=O)N(c4ccc(C)c(Cl)c4)C(=O)[C@@H]23)c(OC)c1C | C34367489_decoy | MK14 | Decoy | 0 | -6.76097 | -5.03 | -1.39 | -3.477691 | 191,984 |
CNC(=O)c1ccc(C)c(Nc2nc(N)nc3c2cnn3-c2ccccc2)c1 | CHEMBL261021_active | MK14 | Active | 1 | -7.7505 | -9.75 | -0.46 | -8.179039 | 157,352 |
Clc1ccccc1CN1C[C@H](C[NH2+]CCC2=c3ccccc3=[NH+]C2)c2ccccc21 | C63393447_decoy | CXCR4 | Decoy | 0 | -9.93937 | -8.39 | -1.5 | -8.639727 | 83,520 |
CCSc1nc2n(n1)[C@@H](c1ccc(OCc3ccccc3F)cc1)C1=C(CC(C)(C)CC1=O)N2 | C41004324_decoy | MK14 | Decoy | 0 | -6.59609 | -7 | -1.62 | -4.668258 | 184,562 |
CC(C)c1ccc(Oc2ncnc(Nc3ccc(I)cc3)c2N)cc1 | C40727411_decoy | MK14 | Decoy | 0 | -8.00664 | -4.86 | -0.57 | -3.812366 | 176,310 |
CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CC[C@@H](C)C4 | C16846617_decoy | MK14 | Decoy | 0 | -6.77987 | -4.68 | -2.79 | -2.643466 | 174,999 |
CCCCNC(=O)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c(Br)c2)cc1 | C02645362_decoy | WEE1 | Decoy | 0 | -9.59248 | -8.4 | -3.12 | -10.025233 | 113,856 |
C[C@@H](Sc1nnc2ccccn12)C(=O)/C=C1/N(C)c2ccccc2C1(C)C | C22132657_decoy | MK14 | Decoy | 0 | -6.00963 | -4.64 | -1.88 | -2.679289 | 171,998 |
CCc1ccccc1NC(=O)C[NH+](C)CC(=O)Nc1sc2c(c1C#N)CCCCC2 | C46560511_decoy | MK14 | Decoy | 0 | -7.57052 | -4.99 | -2.22 | -4.566564 | 168,999 |
COc1ccccc1[C@@H]1C(C(N)=O)=C(C)Nc2nc(SCc3ccccc3F)nn21 | C01130664_decoy | MK14 | Decoy | 0 | -5.81922 | -5.46 | -3.12 | -3.123288 | 166,701 |
O=C([O-])COc1c(Cl)cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1Br | C27551273_decoy | MK14 | Decoy | 0 | -8.89159 | -5.43 | -1.8 | -4.987963 | 179,047 |
CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@H]1c1ccc(C(C)C)cc1 | C58948769_decoy | MK14 | Decoy | 0 | -5.25423 | -5.13 | -1.79 | -3.135764 | 187,009 |
O[C@H](CNc1ccc(F)c(Cl)c1)c1ccc2c(c1)OCO2 | C32213265_decoy | MK14 | Decoy | 0 | -7.17334 | -7.4 | -0.68 | -6.551348 | 184,186 |
O=C([O-])c1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1 | C09335516_decoy | WEE1 | Decoy | 0 | -8.4088 | -9.09 | -2.28 | -9.049833 | 112,857 |
COc1cc(C)c(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1O | C35592605_decoy | MK14 | Decoy | 0 | -6.2192 | -4.41 | -2.75 | -2.874129 | 177,691 |
CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1C(=O)N1CCOCC1 | C16649468_decoy | MK14 | Decoy | 0 | -6.52227 | -5.05 | -1.67 | -3.768307 | 163,887 |
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCC[NH+](C)C)[C@@H]3c3cccc(Cl)c3)oc12 | C09046740_decoy | MK14 | Decoy | 0 | -9.91352 | -5.19 | -3.04 | -4.881065 | 164,838 |
CC(C)[C@@H](C[NH+](C)C)NS(=O)(=O)c1ccc(Cl)cc1N | C49192901_decoy | CXCR4 | Decoy | 0 | -7.52792 | -6.65 | -2.1 | -8.862409 | 84,671 |
CCn1c(SCC(=O)Nc2cc3c(cc2Cl)OCO3)nnc1-c1ccc(Cl)cc1 | C24777488_decoy | MK14 | Decoy | 0 | -9.52499 | -5.47 | -3.18 | -4.766856 | 177,392 |
Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)Cc2c[nH]c3ccccc23)c2ccccc2C)o1 | C12475865_decoy | MK14 | Decoy | 0 | -5.42081 | -5.09 | -6.6 | -3.09708 | 170,196 |
COc1ccc(N[C@@H](c2c[nH]c3ccccc23)P2(=S)OCCCO2)cc1 | C03635108_decoy | MK14 | Decoy | 0 | -6.16374 | -5.67 | -1.4 | -3.523827 | 186,873 |
Cc1ccc(C(N)=O)cc1NC(=O)C(=O)N[C@@H](C)C(C)C | C63815318_decoy | WEE1 | Decoy | 0 | -7.75144 | -7.39 | -3.15 | -9.179152 | 112,500 |
Cc1ccc(S(=O)(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)Oc2ccc3c(C)cc(=O)oc3c2)cc1 | C63350713_decoy | MK14 | Decoy | 0 | -6.88464 | -6.06 | -2.38 | -4.530823 | 192,869 |
CC1CC[NH+](C[C@@H](O)CNc2nc(-c3cccnc3)nc3ccccc23)CC1 | C67373215_decoy | MK14 | Decoy | 0 | -8.67971 | -5.49 | -1.91 | -4.003482 | 188,921 |
Brc1cccc(Nc2nnc(SCc3nc(-c4ccsc4)no3)s2)c1 | C21741535_decoy | MK14 | Decoy | 0 | -8.09015 | -4.6 | -1.81 | -3.443286 | 185,899 |
CN(CC12CC3CC(CC(C3)C1)C2)C(=O)C1CCN(C(=O)N2CCCC2)CC1 | C58953032_decoy | MK14 | Decoy | 0 | -7.45288 | -5.53 | -4.11 | -3.446389 | 191,407 |
O=C1NC(=O)c2c1c(-c1cccs1)cc1[nH]c3ccc(O)cc3c21 | CHEMBL209486_active | WEE1 | Active | 1 | -10.23 | -12.14 | 0.94 | -24.478278 | 110,884 |
CC[C@@H]([NH3+])[C@@H](c1ccccc1Br)[NH+](CC)Cc1ccco1 | C43092615_decoy | CXCR4 | Decoy | 0 | -8.10749 | -6.21 | -2.86 | -7.91256 | 83,147 |
CC[C@H]1CCc2nc3sc(C(=O)Nc4ccc(C(C)=O)cc4)c(N)c3c(C(F)(F)F)c2C1 | C12858074_decoy | MK14 | Decoy | 0 | -8.01706 | -5.12 | -0.98 | -4.287371 | 172,081 |
O=C(NNc1c(Cl)cc(Cl)cc1Cl)[C@@H]1C[C@H]1[N+](=O)[O-] | C44262008_decoy | MK14 | Decoy | 0 | -7.98423 | -4.59 | -2.39 | -3.759337 | 193,609 |
Cc1ccc(/C=C2/N=C(/C=C/c3ccc(Cl)cc3)OC2=O)cc1 | C00431098_decoy | MK14 | Decoy | 0 | -7.89208 | -4.81 | -0.34 | -3.673213 | 187,572 |
COc1cc(C[NH+](Cc2ccc(C(O)(c3cccs3)c3cccs3)o2)C(C)C)cc(OC)c1 | C36203698_decoy | MK14 | Decoy | 0 | -9.49708 | 17.84 | -3.09 | 2.65756 | 175,802 |
NS(=O)(=O)c1ccc(Cl)c(NC(=O)[C@H]2C[C@@H]3C=C[C@H]2C3)c1 | C40378799_decoy | WEE1 | Decoy | 0 | -9.02293 | -5.5 | -1.74 | -4.785476 | 112,672 |
[NH2+]=C(N/N=C/c1ccc(O)c(O)c1)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O | C59537052_decoy | MK14 | Decoy | 0 | -9.37717 | -5.21 | -2.65 | -5.717904 | 183,617 |
CCCNC(=O)C[NH+]1CCC(NC(=O)[C@@H]2CSc3ccccc3O2)CC1 | C60272921_decoy | MK14 | Decoy | 0 | -8.65786 | -5.16 | -1.88 | -4.107154 | 191,062 |
C[NH+]1CCc2c(sc3c2C(O)=N[C@H](c2ccc(-c4ccccc4Cl)o2)N3)C1 | C06857634_decoy | MK14 | Decoy | 0 | -9.41447 | -4.6 | -0.71 | -3.54197 | 158,376 |
CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 | C08876377_decoy | MK14 | Decoy | 0 | -5.28497 | -5.72 | -4.06 | -3.162483 | 190,027 |
C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1Cl | C07108665_decoy | MK14 | Decoy | 0 | -7.07221 | -4.94 | -3.08 | -3.969368 | 161,374 |
CC[NH+](CC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 | C09777304_decoy | MK14 | Decoy | 0 | -9.71373 | -7.7 | -2.66 | -9.628126 | 170,696 |
CC(C)C[C@H]([NH3+])CN1CCC([NH+]2CCCCC2)CC1 | C40694442_decoy | CXCR4 | Decoy | 0 | -8.0595 | -5.11 | -2.89 | -5.893853 | 83,397 |
CCn1cc[nH+]c1CNC[C@H]1C[C@@](C)(CO)[NH+](CC)[C@H]1c1ccc(Cl)cc1 | C19111384_decoy | MK14 | Decoy | 0 | -7.64984 | -5.04 | -4.2 | -3.923301 | 157,830 |
COc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)cc1O | C05125541_decoy | MK14 | Decoy | 0 | -8.44553 | -8.33 | -2.15 | -7.189265 | 185,577 |
O=C(Nc1c(C(=O)N2CCOCC2)oc2ccccc12)c1ccc(Br)s1 | C18948271_decoy | MK14 | Decoy | 0 | -9.51863 | -4.67 | -1.14 | -3.908665 | 175,294 |
Cc1cnc2c(S(=O)(=O)N3CCC[C@@H]3c3cccs3)cccc2c1 | C26112447_decoy | MK14 | Decoy | 0 | -6.10026 | -4.45 | -1.5 | -2.712817 | 174,188 |
Oc1ccc(Br)cc1/C=N/[C@@H]1CCCC[C@H]1/[NH+]=C/c1cc(Br)ccc1O | C12582455_decoy | MK14 | Decoy | 0 | -8.0617 | -5.37 | -1.37 | -3.616449 | 187,855 |
C[C@@H]1[NH+]=c2ccc(C#N)cc2=C1CCNC(=O)[C@@H]1CN(C(=O)c2ccccc2)CC12CC[NH2+]CC2 | C39674693_decoy | MK14 | Decoy | 0 | -8.39967 | -5.65 | -3.66 | -4.768318 | 163,539 |
C[C@@H](Sc1nnc(COc2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ccc(Cl)cc1Cl | C23601363_decoy | MK14 | Decoy | 0 | -9.82424 | -6.63 | -3.82 | -6.319825 | 187,739 |
Cc1cc(C)c2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSC[NH+]21 | C09237148_decoy | MK14 | Decoy | 0 | -5.40333 | -6.61 | -3.59 | -3.303147 | 188,530 |
CCNS(=O)(=O)c1ccc(/C=C/C(=O)Nc2ccc([C@]3(CC)CCC(=O)NC3=O)cc2)cc1 | C60017259_decoy | MK14 | Decoy | 0 | -6.7976 | -5.76 | -4.22 | -3.703686 | 163,515 |
COc1cc([C@@H]2S[C@H](C)C(=O)Nc3[nH]nc(C)c32)ccc1OCc1ccccc1C | C06678771_decoy | MK14 | Decoy | 0 | -6.94887 | -6.75 | -1.01 | -4.898243 | 174,460 |
CCCOC(=O)[C@@H]1CS[C@@H](c2ccccc2Cl)N1C(=O)CCC | C04379599_decoy | MK14 | Decoy | 0 | -7.67839 | -6.12 | -3.16 | -7.38263 | 174,622 |
Cc1ccc(O[C@H](C)C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1C | C10153743_decoy | MK14 | Decoy | 0 | -7.62793 | -6.21 | -2.8 | -4.275096 | 178,526 |
O=S1(=O)c2cccc3cccc(c23)N1C[C@H](O)COCc1ccccc1F | C24085460_decoy | MK14 | Decoy | 0 | -8.75441 | -5.93 | -2.96 | -3.60351 | 173,855 |
C[NH+](CC(=O)Nc1ccc(S(N)(=O)=O)cc1)CC12CC3CC(CC(C3)C1)C2 | C15403504_decoy | MK14 | Decoy | 0 | -8.61817 | -4.53 | -5.08 | -3.149008 | 183,377 |
CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[NH+](CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O | C13495810_decoy | MK14 | Decoy | 0 | -8.56758 | -4.52 | -1.84 | -4.884205 | 162,445 |
CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 | C19638545_decoy | MK14 | Decoy | 0 | -6.91721 | -5.01 | -1.27 | -3.348453 | 177,941 |
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(O)cc2)cc1OC | C18197094_decoy | MK14 | Decoy | 0 | -7.48955 | -6.17 | -3.22 | -3.746601 | 176,630 |
Cc1ccc2nc3c(c(C(=O)NCCc4n[nH]c(=S)n4C)c2c1)CCCC3 | C67051445_decoy | MK14 | Decoy | 0 | -6.76333 | -5.43 | -3.28 | -3.424205 | 173,768 |
CC[NH+](CC)[C@@H](CNC(=O)c1nc(SC)ncc1Br)c1ccc(C(C)(C)C)cc1 | C28290882_decoy | MK14 | Decoy | 0 | -9.90868 | -0.83 | -2.87 | -1.69125 | 162,482 |
O=C(CC1CCCCC1)NNC(=O)NCc1ccccc1C[NH+]1CCCCC1 | C67040346_decoy | MK14 | Decoy | 0 | -8.13575 | -5.41 | -3.73 | -3.350238 | 167,021 |
O=C(CCSc1ccccc1)Nc1nc2c(Cl)cc(Cl)cc2s1 | C07349095_decoy | MK14 | Decoy | 0 | -9.45698 | -6.86 | -1.79 | -7.307962 | 185,232 |
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3Oc3ccccc3)c2C(N)=O)C1 | C09347525_decoy | MK14 | Decoy | 0 | -8.15846 | -6.74 | -1.78 | -4.613728 | 186,776 |
Cc1ccc(C)c(Nc2nc(N)c(C(=O)c3ccc(Br)cc3)s2)c1 | C32947525_decoy | WEE1 | Decoy | 0 | -9.48931 | -4.76 | -0.11 | -6.643823 | 114,781 |
O=C1O[C@H](c2ccccc2)[C@](O)(c2ccccc2)N1CCC1=c2ccccc2=[NH+]C1 | C63515315_decoy | MK14 | Decoy | 0 | -6.26635 | -5.66 | -3.28 | -3.445279 | 164,612 |
CC(C)[NH+](C)Cc1cccc(C[NH2+]Cc2cn(C)nc2-c2ccncc2)c1 | C65976471_decoy | CXCR4 | Decoy | 0 | -9.2554 | -8.05 | -3.27 | -7.895436 | 85,182 |
COc1ccc(S(N)(=O)=O)cc1C(=O)NCCc1ccc(-c2csc(C)n2)s1 | C12397138_decoy | MK14 | Decoy | 0 | -7.77637 | -5.39 | -1.1 | -4.520361 | 173,885 |
COc1ccc2c(C[NH+](C)[C@@H](C)c3ccc(F)c(F)c3)cc(=O)oc2c1 | C23667497_decoy | MK14 | Decoy | 0 | -5.58907 | -4.33 | -3.2 | -2.847089 | 161,086 |
CC(=O)Nc1ccc(C)cc1S(=O)(=O)Nc1ccc(C2(C(=O)NC3CCC(C)CC3)CC2)cc1 | C33274678_decoy | WEE1 | Decoy | 0 | -9.37345 | -8.12 | -4.17 | -7.988091 | 111,334 |
COc1cc([C@@H]2[C@@H]3CCCC[C@@]3(O)CC[NH+]2Cc2ccc(C)cc2)cc(OC)c1OC | C15953654_decoy | MK14 | Decoy | 0 | -5.82155 | -5.05 | -4.11 | -3.037104 | 188,832 |
Cc1nc(N2CCN(c3ccccc3F)CC2)[nH]c(=O)c1Cc1ccccc1 | C04741661_decoy | MK14 | Decoy | 0 | -7.6939 | -6.39 | -1.74 | -3.653103 | 185,680 |
CC[C@@H](NS(=O)(=O)c1c(N)cc(Br)cc1Br)C(C)C | C49127404_decoy | MK14 | Decoy | 0 | -8.67533 | -4.44 | -3.68 | -4.584994 | 165,907 |
O=C(NN1CCOCC1)[C@]1(OCc2cccc(F)c2)C[C@@H](O)[C@@H](O)[C@@H](OCc2cccc(Cl)c2)C1 | C35592608_decoy | MK14 | Decoy | 0 | -7.4297 | -6.09 | -3.57 | -4.733422 | 164,152 |
Cc1ccc(N(C)C(=O)[C@@H]2CNc3ccccc3O2)cc1 | C50008711_decoy | MK14 | Decoy | 0 | -7.2962 | -4.74 | -1.53 | -3.955886 | 170,655 |
N#Cc1ccc(NCC(=O)NCCc2cccc3ccccc23)cc1 | C50031478_decoy | MK14 | Decoy | 0 | -7.08003 | -5.2 | -1.76 | -3.910798 | 177,912 |
Cc1ccc([C@H](C)NC(=O)N2C[C@@H](c3ccccc3)O[C@@H](C)C2)o1 | C67590236_decoy | MK14 | Decoy | 0 | -6.61637 | -6.03 | -1.3 | -4.646777 | 167,921 |
O=C(CCC1=c2ccccc2=[NH+]C1)NNC(=O)CCC1=c2ccccc2=[NH+]C1 | C64120520_decoy | MK14 | Decoy | 0 | -7.96605 | -6.3 | -1.65 | -4.870789 | 159,804 |
CC(C)Cc1ccc([C@H](C)NC(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)cc1 | C12131980_decoy | MK14 | Decoy | 0 | -9.8017 | -5.09 | -2.99 | -4.816167 | 188,925 |
C/C(CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2)=N/NC(=O)c1cc(C2CC2)nc2c1c(C1CC1)nn2C | C22860147_decoy | WEE1 | Decoy | 0 | -10.4834 | -9.2 | -2.11 | -11.337969 | 114,877 |
CC[NH2+][C@H](c1ccccc1OC(F)F)c1cc(Br)sc1Br | C35560084_decoy | MK14 | Decoy | 0 | -6.32503 | -4.24 | -1.98 | -3.330974 | 172,591 |
CCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](C[C@H]1C=c3ccccc3=[NH+]1)CC2 | C63985638_decoy | CXCR4 | Decoy | 0 | -9.06756 | -8.08 | -1.21 | -6.747737 | 85,571 |
NS(=O)(=O)c1cccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCC3)c1 | C12461669_decoy | MK14 | Decoy | 0 | -6.6949 | -6.14 | -1.95 | -4.000471 | 163,483 |
CCC(CC)NC(=O)[C@@H](C)Oc1c(Cl)cc(Cl)cc1C[NH3+] | C35661879_decoy | MK14 | Decoy | 0 | -8.92859 | -5.07 | -3.85 | -3.398435 | 167,578 |
CSCC[C@H]1[NH2+][C@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 | C08790340_decoy | MK14 | Decoy | 0 | -5.91889 | -5.39 | -3.27 | -3.316945 | 179,975 |
C[C@H](Oc1ccc(F)cc1)C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1cccc(Cl)c1 | C38651211_decoy | WEE1 | Decoy | 0 | -8.45653 | -10.22 | -1.82 | -8.598393 | 115,188 |
CCOCCC/[NH+]=C(/Nc1ccc(C(=O)[O-])cc1)N1CCN(c2cccc[nH+]2)CC1 | C21046799_decoy | MK14 | Decoy | 0 | -7.5433 | -4.72 | -1.74 | -3.638041 | 183,496 |
CC(C)N1C(=O)/C(=N\Nc2ccc3ccccc3n2)c2ccccc21 | C20986181_decoy | MK14 | Decoy | 0 | -7.63442 | -5.49 | -2.11 | -3.843442 | 177,344 |
CCN(CC[C@@H]1[NH+]=c2ccc(C)cc2=[NH+]1)C(=O)C1=C(C)N[C@@H](C(C)=O)[C@H]1C | C65406291_decoy | MK14 | Decoy | 0 | -6.11867 | -4.91 | -2.79 | -3.283397 | 160,966 |
NS(=O)(=O)c1ccc(CN/C(=N\c2ccccc2)S[C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)cc1 | C59489292_decoy | MK14 | Decoy | 0 | -6.77941 | -6.28 | -1.61 | -3.756869 | 164,163 |
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