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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=CCn1c(SCc2cccc(Cl)c2)nnc1C1CC[NH+](Cc2cccc(OCC)c2O)CC1 | C15072947_decoy | MK14 | Decoy | 0 | -10.4247 | -5.17 | -3.36 | -4.342593 | 165,236 |
CCN1C[C@@H](C[NH+](C)CC(=O)Nc2sc3c(c2C(N)=O)CCC3)Oc2ccccc21 | C09469609_decoy | MK14 | Decoy | 0 | -7.38616 | -6.29 | -3.49 | -4.243397 | 163,377 |
Cc1ccc(N[C@H](c2ccncc2)c2cc(Cl)c3cccnc3c2O)[nH+]c1 | C45944574_decoy | MK14 | Decoy | 0 | -8.74468 | -4.89 | -0.71 | -3.741264 | 173,652 |
C[C@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1 | C08264040_decoy | MK14 | Decoy | 0 | -6.45743 | -4.85 | -4.08 | -3.024721 | 160,977 |
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O | C09389369_decoy | MK14 | Decoy | 0 | -6.47157 | -6.87 | -2.17 | -4.973685 | 162,974 |
O=c1c(-c2ccc(F)cc2)c(-c2ccnc(NC3CC3)n2)n2n1CCC2 | CHEMBL94178_active | MK14 | Active | 1 | -6.80681 | -4.92 | 0.4 | -3.885582 | 157,735 |
COc1ccc2ccccc2c1[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1c(O)cccc1O)c1ccccc1 | C36610102_decoy | MK14 | Decoy | 0 | -7.06828 | -4.91 | -2.98 | -3.606751 | 183,361 |
Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)[NH+](Cc3ccccc3)Cc3cccnc3)cc12 | C06244886_decoy | MK14 | Decoy | 0 | -6.57942 | -5.9 | -3.69 | -3.639329 | 162,396 |
Cc1ccc(/C=C/S(=O)(=O)NCC(=O)NCCNc2ncccc2C#N)cc1 | C58275437_decoy | MK14 | Decoy | 0 | -8.17526 | -6.49 | -2.02 | -5.727291 | 192,054 |
O=C(CCNS(=O)(=O)c1ccccc1F)NNC(=O)c1cc2c(s1)CCCCC2 | C24473586_decoy | MK14 | Decoy | 0 | -7.32244 | -4.64 | -2.01 | -3.522489 | 173,902 |
CC[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC(=O)NCC(C)C)C1=O | C03595328_decoy | MK14 | Decoy | 0 | -5.87036 | -6.12 | -2.1 | -3.483817 | 162,936 |
C/C(=N/Nc1ccc2ccccc2n1)c1ccc2ccccc2c1O | C20986010_decoy | MK14 | Decoy | 0 | -6.11839 | -5.79 | -1.69 | -3.001302 | 184,266 |
O[C@@H](COc1ccc(C[NH+]2CCc3sccc3C2)cc1)C[NH+]1CCc2ccccc2C1 | C20535006_decoy | MK14 | Decoy | 0 | -9.41752 | -5.27 | -2.74 | -4.393597 | 167,175 |
CCc1cccc2c([C@H](CC(=O)NCCC[NH+]3CCCC[C@@H]3C)Cc3ccccc3)c[nH]c12 | C40372286_decoy | MK14 | Decoy | 0 | -7.79073 | -5.32 | -2.85 | -3.933028 | 164,753 |
C[C@H](NC(=O)Nc1ccc(-n2cccn2)nc1)c1ccc(N2CCCC2=O)cc1 | C65993698_decoy | WEE1 | Decoy | 0 | -7.38497 | -9 | -3.4 | -6.441957 | 112,287 |
Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ncc(Cl)cc3Cl)nc3ccccc3c2=O)nc1 | C14132406_decoy | MK14 | Decoy | 0 | -8.95761 | -5.25 | -0.86 | -4.06752 | 177,535 |
Fc1ccc(N2C[C@H](C[NH2+]C[C@H]3N=NC4=C3CCC4)[C@@H](c3ccccc3Cl)N2)cc1 | C39380790_decoy | MK14 | Decoy | 0 | -7.10963 | -5.21 | -3.17 | -3.893878 | 168,755 |
O=c1cc(CSc2nnc(Nc3ccccc3)s2)c2cc3c(cc2o1)CCC3 | C06831459_decoy | MK14 | Decoy | 0 | -7.28561 | -5.65 | -1.74 | -4.134193 | 175,240 |
Nc1c(N(CCC2=CCCCC2)C(=O)CCN2CCSC2=O)c(=O)[nH]c(=O)n1Cc1ccccc1 | C32784639_decoy | MK14 | Decoy | 0 | -6.52969 | -5.48 | -3.69 | -3.652651 | 191,979 |
CCCCNC(=O)NC1(C(=O)NCCNC(=O)C2CCCCC2)CCCCC1 | C66320860_decoy | MK14 | Decoy | 0 | -7.28053 | -6.92 | -2.56 | -3.743775 | 160,620 |
COc1ccccc1-n1c(SCc2cnc(-c3ccccc3)o2)nc(N)cc1=O | C59513530_decoy | MK14 | Decoy | 0 | -5.61595 | -5.19 | -1.05 | -3.262617 | 189,168 |
CC[C@H](C)c1ccc(NC(=O)CSc2nnc(Cc3cccc4ccccc34)n2N)cc1 | C03295668_decoy | MK14 | Decoy | 0 | -7.58386 | -5.49 | -2.39 | -3.874436 | 168,822 |
CCCOc1ccc([C@H]2C(C#N)=C(N)OC3=NN=C(c4cccc(OC)c4)[C@H]32)cc1 | C05883867_decoy | MK14 | Decoy | 0 | -6.51032 | -4.47 | -2.62 | -2.952844 | 189,170 |
O=C(C[C@@H]1[NH2+]CCN(CCO)C1=O)Nc1cc(Cl)cc(Cl)c1 | C06662387_decoy | MK14 | Decoy | 0 | -7.7745 | -4.78 | -3.09 | -4.43774 | 167,622 |
O=C(NC(=S)/N=c1/[nH]c(-c2cccc([N+](=O)[O-])c2)cs1)c1cc(Br)ccc1Cl | C22758461_decoy | MK14 | Decoy | 0 | -9.02864 | -5.36 | -2.4 | -3.944088 | 186,041 |
O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1 | C08897892_decoy | MK14 | Decoy | 0 | -8.88473 | -5.02 | -3.64 | -4.36089 | 191,124 |
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)O)cc3)nc21 | CHEMBL113070_active | WEE1 | Active | 1 | -11.0659 | -9.72 | -0.11 | -21.210947 | 110,833 |
NS(=O)(=O)c1cc2c3c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N3C[C@@H]1CC=C[C@H]21 | C02955282_decoy | WEE1 | Decoy | 0 | -10.8668 | -10.02 | -1.4 | -12.078125 | 113,556 |
C=CCNC(=O)c1ccc(NC(=O)NCc2cc(Br)cs2)cc1 | C48160987_decoy | WEE1 | Decoy | 0 | -7.93225 | -6.92 | -2.32 | -7.736984 | 113,430 |
CSc1ccccc1NC(=O)[C@@H](C)Sc1nc2cc(C(=O)[O-])ccc2c(=O)n1CCO | C13045872_decoy | MK14 | Decoy | 0 | -6.82314 | -5.79 | -1.96 | -3.69087 | 179,084 |
CCCCC(=O)N(CCC[NH+](C)C)c1nc2c(C)cc(Cl)cc2s1 | C10785754_decoy | MK14 | Decoy | 0 | -9.14854 | -5.24 | -4.56 | -4.469161 | 161,028 |
COC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCC[C@H]3CCC[NH+]3C)N2[C@@H]1c1cccc(Cl)c1 | C34923667_decoy | MK14 | Decoy | 0 | -7.54915 | -4.9 | -1.3 | -3.487758 | 183,954 |
CCCCCCOc1ccc(C(=O)NNC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)cc1 | C24583676_decoy | MK14 | Decoy | 0 | -8.72106 | -4.99 | -4.02 | -4.937824 | 184,994 |
Cc1ncc(CO)c2cc(C(=O)Nc3ccc(Br)cc3)/c(=[NH+]/c3cccc(Cl)c3)oc12 | C20617563_decoy | MK14 | Decoy | 0 | -7.2738 | -5.15 | -0.93 | -3.667482 | 189,591 |
CCc1sc(C(=O)NNC(=O)C(c2ccccc2)c2ccccc2)cc1C | C06834411_decoy | MK14 | Decoy | 0 | -8.42169 | -7.03 | -3.21 | -7.255137 | 178,878 |
Cc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CCC[NH+](Cc3nc(-c4ccc(Cl)cc4Cl)no3)C2)cc1 | C31055905_decoy | MK14 | Decoy | 0 | -9.12829 | -6.19 | -1.29 | -5.649023 | 162,798 |
O=C([C@@H](CC1=c2ccccc2=[NH+]C1)N1C(=O)c2ccccc2N[C@@H]1O)N1CCCCC1 | C63376251_decoy | MK14 | Decoy | 0 | -6.13035 | -5.56 | -3.18 | -3.204127 | 179,910 |
COc1ccc([C@H]2[C@@H]3[NH+]=c4ccc(Cl)cc4=C3CCN2C(=O)Nc2ccc3c(c2)OCO3)cc1 | C64623135_decoy | MK14 | Decoy | 0 | -6.21497 | -5.44 | -3.95 | -3.168662 | 172,721 |
O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1Cc2[nH+]c[nH]c2CN1C(=O)Nc1ccc(Cl)cc1 | C15676190_decoy | WEE1 | Decoy | 0 | -9.071 | -8.35 | -2.86 | -7.847289 | 115,844 |
C[C@@H]1CCc2c(sc3nc(CSc4nncn4-c4ccccc4)nc(N)c23)C1 | C58450489_decoy | MK14 | Decoy | 0 | -10.3549 | -5.42 | -1.85 | -4.204088 | 177,167 |
CC1CCC([NH+]2CCC(N(C)C(=O)NCC[NH+](C)C(C)C)CC2)CC1 | C66194940_decoy | MK14 | Decoy | 0 | -6.48258 | -3.92 | -1.58 | -2.963133 | 168,021 |
COC(=O)c1ccc2c(c1)c(CNc1ccccc1O)cn2C[C@H](C)c1ccccc1O | C39491290_decoy | MK14 | Decoy | 0 | -8.6245 | -6.94 | -1.42 | -5.808296 | 178,706 |
C=CCOc1cccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OC(C)C)cc4)ccc32)c1 | C38684564_decoy | MK14 | Decoy | 0 | -7.18135 | -5.16 | -1.8 | -3.478458 | 162,544 |
O=C(N/N=C/c1c[nH]c2ccccc12)c1nn(Cc2ccc(Br)cc2)cc1[N+](=O)[O-] | C01089046_decoy | MK14 | Decoy | 0 | -8.76212 | -7.23 | -2.96 | -7.065357 | 163,078 |
C[C@H](C(=O)NCCc1c[nH]c2ccccc12)n1nc(-c2ccccc2)c2cc(Cl)ccc21 | C13369213_decoy | MK14 | Decoy | 0 | -5.25259 | -4.21 | -3.11 | -2.721734 | 178,185 |
Cc1ccc2[nH]cc(C3CCN(S(=O)(=O)c4ccc(Br)cc4OC(F)(F)F)CC3)c2c1 | C23450141_decoy | MK14 | Decoy | 0 | -7.07713 | -6.3 | -1.48 | -3.760424 | 173,050 |
COc1ccc(C2(O)CC[NH+](C[C@@H](O)c3ccc4c(c3)OCCO4)CC2)cc1 | C12292119_decoy | WEE1 | Decoy | 0 | -9.11808 | -8.55 | -1.98 | -7.910668 | 112,206 |
COc1ccc(OC)c([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@@H](C)Oc4ccc(C(C)C)cc4)ccc32)c1 | C38659953_decoy | MK14 | Decoy | 0 | -7.09969 | -6.39 | -1.81 | -4.407148 | 180,848 |
COc1ccc(C(=O)CS[C@H]2[NH+]=c3ccc(Cl)cc3=[NH+]2)cc1OC | C63166690_decoy | CXCR4 | Decoy | 0 | -9.82277 | -7.94 | -4.52 | -7.882271 | 83,612 |
Oc1cc(-c2nc3ccccc3s2)cc2c1OCCN(Cc1cc3ccccc3[nH]1)C2 | C14885376_decoy | MK14 | Decoy | 0 | -9.52428 | -7.02 | -3.58 | -5.000474 | 176,016 |
CC(=O)C1=C(C)NC(SCC(=O)c2ccc([N+](=O)[O-])cc2)=C(C#N)[C@H]1c1ccc(Br)cc1 | C01199349_decoy | MK14 | Decoy | 0 | -5.64302 | -4.82 | -0.61 | -3.064988 | 180,394 |
Cc1cccc(C(=O)N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)c1I | C33219318_decoy | WEE1 | Decoy | 0 | -9.07261 | -8.37 | -3.19 | -9.194341 | 111,624 |
Nc1nc(SCc2cccc([N+](=O)[O-])c2)[nH]c(=O)c1NC(=O)c1ccccc1F | C09518101_decoy | MK14 | Decoy | 0 | -8.04029 | -6.66 | -1.7 | -5.517568 | 176,624 |
CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2ccncc2)n1 | CHEMBL314278_active | MK14 | Active | 1 | -7.4428 | -4.4 | -4.59 | -3.541346 | 157,564 |
C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(I)cc1C(=O)[O-] | C13438079_decoy | WEE1 | Decoy | 0 | -7.71399 | -7.27 | -2.32 | -6.749343 | 116,769 |
Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCCC2)cc1 | C09138047_decoy | MK14 | Decoy | 0 | -8.15239 | -5.82 | -1.94 | -4.218953 | 178,972 |
CCC[C@@H]1CCCN(C(=O)N[C@@H](C)c2ccc(S(=O)(=O)NC)cc2)CC1 | C64226571_decoy | MK14 | Decoy | 0 | -7.47562 | -4.5 | -3.34 | -3.684945 | 187,320 |
Cc1nc2c(cc(O[C@H](C[NH3+])C(C)(C)C)c3ccsc32)s1 | C43295324_decoy | MK14 | Decoy | 0 | -7.94509 | -6.13 | -1.95 | -5.444703 | 159,394 |
CCCC[C@H](NC(=O)Cc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4)C(=O)[O-] | C02155366_decoy | MK14 | Decoy | 0 | -6.22372 | -5.63 | -2.55 | -3.45454 | 177,864 |
COc1cccc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2cccc(OC)c2OC)c1OC | C02236884_decoy | MK14 | Decoy | 0 | -7.54193 | -4.65 | -2.49 | -3.43845 | 187,124 |
Cc1ccc(S(=O)(=O)CNC(=O)[C@@H](c2ccc(Cl)cc2)N(C(=O)CO)c2cccc(Cl)c2)cc1 | C36552367_decoy | MK14 | Decoy | 0 | -7.18323 | -4.28 | -1.22 | -3.371092 | 180,057 |
C[C@H](NC(=O)C1CCCC1)C(=O)Nc1ccc(-n2cccn2)c(Cl)c1 | C66677634_decoy | MK14 | Decoy | 0 | -7.1124 | -4.65 | -1.52 | -3.558475 | 166,316 |
Cc1ncsc1C[NH+](C)Cc1csc(Cc2ccc(Cl)cc2)n1 | C66565957_decoy | CXCR4 | Decoy | 0 | -9.61466 | -7.26 | -1.85 | -7.794555 | 83,933 |
Cc1ccc2[nH]c(C(=O)N/N=C/c3ccccc3O)c(C)c2c1 | C00551660_decoy | MK14 | Decoy | 0 | -8.47301 | -5.84 | -0.42 | -3.925877 | 165,167 |
OC1CC[NH+]([C@@H]2CC[NH+](C34CC5CC(CC(C5)C3)C4)C[C@H]2O)CC1 | C14963550_decoy | CXCR4 | Decoy | 0 | -9.87948 | -7.54 | -2.47 | -3.377711 | 83,097 |
COc1ccc(F)c(C[C@]2(CCC(=O)NCc3cn4c(C)c(C)sc4n3)CCC(=O)N2)c1 | C12163066_decoy | MK14 | Decoy | 0 | -9.2407 | -5.49 | -5.32 | -5.620112 | 179,236 |
COc1ccc2cc(CN(Cc3ccc(Cl)cc3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2c1 | C01327563_decoy | MK14 | Decoy | 0 | -6.29271 | -5.54 | -1.16 | -3.427755 | 178,383 |
CC(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CCCC2)CC3)cc1 | C13696338_decoy | MK14 | Decoy | 0 | -6.21563 | -5.83 | -2.57 | -3.75547 | 175,244 |
Cc1cc(C(=O)COC(=O)c2ccc(S(N)(=O)=O)cc2)c(C)n1C[C@@H]1COc2ccccc2O1 | C24311118_decoy | MK14 | Decoy | 0 | -7.85149 | -7.42 | -2.68 | -5.065638 | 164,193 |
Cc1cc(C)cc(C2(C(=O)/N=c3\[nH]nc4ccccn34)CCC2)c1 | C58513719_decoy | MK14 | Decoy | 0 | -8.13298 | -4.82 | -1.45 | -3.348757 | 164,716 |
Oc1ccccc1Oc1ccc(Oc2ccccc2O)cc1 | C00283707_decoy | MK14 | Decoy | 0 | -8.33327 | -6.73 | -1.63 | -10.598203 | 187,434 |
COCC[NH+](C[C@@H]1CCC[NH+](C2Cc3ccccc3C2)C1)C[C@@H]1C=NN=C1c1ccccc1 | C39355223_decoy | MK14 | Decoy | 0 | -9.0926 | -3.94 | -1.79 | -3.987502 | 160,091 |
CCOc1ccc2[nH]c(=O)c(C[NH+](CCCO)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 | C13500578_decoy | MK14 | Decoy | 0 | -7.87642 | -4.64 | -2.19 | -3.747908 | 182,833 |
Cc1ccc(C)c(NC(=O)CN2C(=O)[C@@H](C)Oc3ccc(Cl)cc32)c1 | C19983313_decoy | MK14 | Decoy | 0 | -5.59145 | -5.11 | -2.34 | -2.837185 | 188,694 |
NC(=O)[C@H]1CCC[NH+](Cn2nc(-c3ccccc3)n(-c3ccccc3)c2=S)C1 | C05589971_decoy | MK14 | Decoy | 0 | -6.74514 | -5.11 | -1.36 | -3.502203 | 191,028 |
Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)[O-])c(O)c3)C2=O)cc1 | C08763486_decoy | MK14 | Decoy | 0 | -9.47982 | -6.55 | -4.62 | -4.162228 | 186,523 |
CC(C)c1ccc(C(=O)/N=C2/N=N[C@@H](c3ccco3)S2)cc1 | C38965749_decoy | MK14 | Decoy | 0 | -7.47575 | -4.67 | -0.8 | -3.511044 | 188,501 |
CC1=CC(C)=Nc2cc(C(F)(F)F)ccc2N1CCNc1[nH+]cc(C(F)(F)F)cc1Cl | C08873844_decoy | MK14 | Decoy | 0 | -7.06104 | -5.28 | -2.6 | -3.586198 | 170,424 |
C[C@@H]1Oc2ccc(N[C@@H](C(=O)N3CCCCC3)c3ccccc3)cc2NC1=O | C12550591_decoy | MK14 | Decoy | 0 | -6.08714 | -5.91 | -3.45 | -3.403796 | 175,333 |
CCOC(=O)[C@@H]1C2=C(CCCCC2)S[C@H]1NC(=O)[C@@H](C)Sc1nnc2nc([O-])c3c(n12)CCC3 | C39733495_decoy | WEE1 | Decoy | 0 | -9.67067 | -8.59 | -1.55 | -7.818283 | 114,188 |
COc1ccccc1C[C@H](C)NC(=O)[C@@H]1CN(C(=O)[C@@H](Oc2ccccc2)C(C)C)CC12CC[NH2+]CC2 | C39686728_decoy | WEE1 | Decoy | 0 | -8.79242 | -10.37 | -3.07 | -9.156 | 111,241 |
COc1ccc(/C=C2/SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)cc1OC | C19926205_decoy | MK14 | Decoy | 0 | -8.04315 | -4.72 | -1.25 | -3.601219 | 192,942 |
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H]3[C@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1 | C03850197_decoy | MK14 | Decoy | 0 | -9.26208 | -5.84 | -4.08 | -3.628787 | 172,276 |
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1C(F)(F)F | C04004707_decoy | MK14 | Decoy | 0 | -4.90506 | -4.84 | -3.54 | -2.069816 | 159,996 |
CCCCc1c[nH+]c2c(c1NOCC(=O)Nc1cc(C)cc(C)c1)c(=O)n(C)c(=O)n2C | C12309764_decoy | MK14 | Decoy | 0 | -6.45253 | -5.2 | -4.17 | -3.516548 | 182,537 |
CC1CC[NH+](c2ccc([C@H]3NO[C@@H](C(=O)N4CCN(C(=O)[C@@H]5C=c6ccccc6=[NH+]5)CC4)N3)cc2)CC1 | C64519989_decoy | MK14 | Decoy | 0 | -7.66136 | -5.96 | -1.62 | -4.743696 | 163,169 |
CC(C)Cn1c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nc2cc(C(=O)[O-])ccc2c1=O | C13048892_decoy | WEE1 | Decoy | 0 | -9.23598 | -9.18 | -6.05 | -8.534878 | 116,792 |
C[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CN(C(=O)c2ccc(OC(F)(F)F)cc2)CC12CC[NH2+]CC2 | C39635816_decoy | MK14 | Decoy | 0 | -7.6331 | -4.78 | -1.13 | -3.575207 | 179,996 |
C#CCOc1ccccc1/C=C(\C#N)C1[NH+]=c2ccccc2=[NH+]1 | C39425637_decoy | CXCR4 | Decoy | 0 | -7.80377 | -6.28 | -1.57 | -5.982251 | 83,848 |
C[C@H]([NH3+])[C@@H](c1cc(Br)cs1)N1CCO[C@H]2CCCC[C@@H]21 | C43424053_decoy | MK14 | Decoy | 0 | -5.99083 | -6.11 | -2.52 | -4.36408 | 159,899 |
CNS(=O)(=O)c1cc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCCC3)ccc1C | C12754936_decoy | WEE1 | Decoy | 0 | -8.52913 | -6.32 | -1.65 | -5.098549 | 113,567 |
CN(C[C@H](CC[NH+]1CCC2(CC1)C[S@@+]([O-])c1ccccc12)c1cccs1)S(=O)(=O)c1ccccc1 | C26645363_decoy | MK14 | Decoy | 0 | -8.65638 | -4.59 | -2.25 | -4.534842 | 192,784 |
C[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NCc3ccc(F)cc3)CC[C@@]2(C)CC[C@@H]1NC(=O)C1CCCCC1 | C20466539_decoy | MK14 | Decoy | 0 | -9.53909 | -4.74 | -1.37 | -4.119844 | 177,250 |
CCCCCC(=O)N(c1ccccc1Cl)[C@@H](C(=O)NC1CCCCC1)c1c(OC)ccc2ccccc12 | C36547996_decoy | MK14 | Decoy | 0 | -6.33424 | -4.86 | -3.46 | -3.406667 | 175,751 |
N#Cc1c(/N=C2\C(=O)N(C[NH+]3CCCCCC3)c3ccc(Br)cc32)sc2c1CCCC2 | C03196064_decoy | MK14 | Decoy | 0 | -8.1118 | -4.83 | -4.17 | -3.394831 | 172,532 |
C[C@H]1N[C@]2(C(=O)N(CC(=O)N3CCc4ccccc43)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 | C15320688_decoy | MK14 | Decoy | 0 | -6.29034 | -6.24 | -2.75 | -4.440186 | 189,219 |
CC[C@@H]([NH3+])[C@H](c1ccc(Br)cc1)[NH+](CC(N)=O)CC(C)C | C42955596_decoy | CXCR4 | Decoy | 0 | -8.09964 | -6.76 | -2.46 | -8.739432 | 83,295 |
CCCn1c(N2CC[NH+](CC)CC2)c(/C=C2/SC(=S)N(C3CCCCC3)C2=O)c(C)c(C#N)c1=O | C33812562_decoy | MK14 | Decoy | 0 | -6.9414 | -6.71 | -3.05 | -5.464212 | 192,797 |
Cc1n[nH]c2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4ccc(F)c(F)c4F)c3)cc12 | C45290259_decoy | CXCR4 | Decoy | 0 | -8.30492 | -7.36 | -1.26 | -6.534047 | 84,269 |
CONC(=O)c1ccc(C)c(Nc2nc(N(C)CC(C)(C)C)nc(N3CCCN(C)CC3)n2)c1 | CHEMBL225088_active | MK14 | Active | 1 | -7.35579 | -5.41 | -2.56 | -4.403175 | 157,664 |
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