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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
CN(C)c1ccc(NC(=O)[C@@H]([C@H]2CC=CCC2)N(Cc2nc(-c3ccccc3)cs2)C(=O)Cn2nnc3ccccc32)cc1 | C08695843_decoy | MK14 | Decoy | 0 | -8.08146 | -6.32 | -3.36 | -4.429747 | 183,788 |
C=CCOC(=O)c1sc2nc(C[NH+](C[C@H](O)COc3ccccc3C)C3CC3)[nH]c(=O)c2c1C | C35747080_decoy | MK14 | Decoy | 0 | -8.96807 | -3.21 | -3.07 | -4.760018 | 182,847 |
Cc1[nH]c(=O)[nH]c(=O)c1C[NH+]1C[C@H]2CCC[C@](O)(c3ccc(F)cc3)[C@@H]2C1 | C57796844_decoy | MK14 | Decoy | 0 | -7.69206 | -5.74 | -2.25 | -3.438184 | 166,550 |
Cc1ccc(COc2ccc([C@H]3C(C#N)=C(N)Oc4cc(O)ccc43)cc2)cc1 | C04177278_decoy | MK14 | Decoy | 0 | -6.60119 | -7.06 | -0.57 | -4.849588 | 173,523 |
C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl | CHEMBL591217_active | MK14 | Active | 1 | -5.10813 | -5.03 | -2.54 | -3.165714 | 157,463 |
C[C@H]1CN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc([N+](=O)[O-])cc2)CCN1C(=O)C1CC1 | C06717804_decoy | MK14 | Decoy | 0 | -5.12055 | -5.47 | -5.56 | -3.288705 | 164,023 |
C#CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2ccc(Cl)c(Cl)c21 | C08957718_decoy | MK14 | Decoy | 0 | -9.94109 | -4.79 | -1.09 | -4.010128 | 172,281 |
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NNc1ccc(Br)cc1 | C58636481_decoy | MK14 | Decoy | 0 | -6.7735 | -7.45 | -3.71 | -4.423035 | 159,564 |
CC[C@H](C)c1ccc([C@H](NC(=O)C(=O)Nc2ccc(C(N)=O)cc2)C(C)C)cc1 | C49248233_decoy | MK14 | Decoy | 0 | -8.92648 | -4.83 | -1.55 | -4.703113 | 159,559 |
Cc1ccc(CNc2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1 | C16734677_decoy | WEE1 | Decoy | 0 | -7.64649 | -6.04 | -2.07 | -5.122148 | 114,871 |
COc1ccc(C[C@@]2(C[NH+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N=C2[O-])c(OC)c1 | C43737346_decoy | MK14 | Decoy | 0 | -5.93239 | -4.95 | -3.91 | -3.441075 | 193,005 |
CC[C@H](C(=O)N1C[C@H](C(=O)NCc2cc(Br)ccc2F)C2(CC[NH2+]CC2)C1)c1ccccc1 | C39600841_decoy | MK14 | Decoy | 0 | -6.02765 | -5.7 | -1.77 | -3.383358 | 160,803 |
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(Br)cc3)n2C)cc1 | C02381337_decoy | MK14 | Decoy | 0 | -7.61746 | -4.43 | -2.78 | -3.589214 | 184,777 |
O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccc(O)cc1O | C01926024_decoy | MK14 | Decoy | 0 | -8.91011 | -5.34 | -2.01 | -4.293987 | 176,642 |
CC[C@H](C)[C@H]([NH2+]C[C@H](O)COC(C)(C)C)c1nc(-c2ccc3c(c2)OCO3)no1 | C36154998_decoy | MK14 | Decoy | 0 | -8.25778 | -5.18 | -1.57 | -5.523859 | 183,497 |
N#Cc1ccc(CSc2nnc(NC(=O)COc3ccc(Cl)cc3Cl)s2)cc1 | C14621440_decoy | MK14 | Decoy | 0 | -8.35294 | -5 | -1.52 | -3.926949 | 166,242 |
C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)Cn1ncc2c3ccccc3n(Cc3ccc(Cl)cc3)c2c1=O | C08933531_decoy | MK14 | Decoy | 0 | -7.21506 | -4.81 | -2.43 | -3.556695 | 184,525 |
CC1=C([C@@H](C)NC(=O)[C@@H]2CN(C(=O)[C@H](Oc3ccccc3)C(C)C)CC23CC[NH2+]CC3)[C@H](C)N=N1 | C39674529_decoy | MK14 | Decoy | 0 | -6.32843 | -5.05 | -2.69 | -3.645475 | 167,954 |
CCOC(=O)C1=C(C[NH+](C)CC)N(CC)C(=O)N[C@@H]1c1ccc(Cl)cc1Cl | C35641315_decoy | MK14 | Decoy | 0 | -7.23065 | -3.42 | -1.78 | -3.214645 | 187,797 |
Cc1ccc(CC(=O)N2C[C@H](C(=O)NCc3ccc4c(c3)CCCN4C)C3(CC[NH2+]CC3)C2)cc1 | C39672306_decoy | MK14 | Decoy | 0 | -8.29765 | -6.74 | -2.57 | -4.778705 | 180,004 |
CC(C)Cc1ccc([C@@H](C)c2nc3ccccc3n2C[C@@H](O)C[NH+](Cc2ccccc2)C2CCCCC2)cc1 | C27694988_decoy | MK14 | Decoy | 0 | -9.8125 | -5.64 | -2.84 | -6.108502 | 175,860 |
CCOC(=O)[C@@H]1C2=C(CCCC2)S[C@@H]1NC(=O)[C@H]1C(=O)[NH+]=c2ccccc2=C1O | C39777149_decoy | MK14 | Decoy | 0 | -9.70159 | -5.33 | -1.84 | -4.221953 | 179,901 |
CCC(=O)Nc1ccc([C@H](C)[NH2+][C@H](C)C(=O)Nc2cccc(Cl)c2C)cc1 | C30499498_decoy | CXCR4 | Decoy | 0 | -8.77696 | -8.36 | -1.18 | -8.062362 | 84,252 |
C[C@@H](CNC(=O)[C@@H]1CSC[C@H](c2ccc(-c3ccccc3)cc2)[NH2+]1)c1ccccc1 | C44163771_decoy | MK14 | Decoy | 0 | -8.64235 | -5.95 | -1.41 | -4.508827 | 164,758 |
Cc1ccc(/[NH+]=c2\oc3c(O)cc(C(C)(C)C)cc3cc2C(N)=S)cc1C | C59170823_decoy | MK14 | Decoy | 0 | -9.05065 | -5.68 | -1.99 | -3.722945 | 165,417 |
CCCC[NH+](CCO)[C@@H](c1ccc(Br)cc1)[C@H]([NH3+])CC | C42954623_decoy | CXCR4 | Decoy | 0 | -7.91152 | -6.42 | -2.72 | -8.442742 | 82,855 |
C=C(C)COc1ccc(-c2ncncc2-c2ccc(Br)cc2)c(O)c1 | C13122738_decoy | MK14 | Decoy | 0 | -6.85657 | -4.7 | -1.23 | -3.298043 | 163,661 |
CCc1cc(=O)oc2cc(C)cc(OCC(=O)NCC(=O)NCC(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)c12 | C02111514_decoy | MK14 | Decoy | 0 | -6.71869 | -7.02 | -3.44 | -4.295482 | 166,388 |
CC(C)(C)OC(=O)N1CCC2(CC1)CNc1ccccc12 | C16678119_decoy | MK14 | Decoy | 0 | -8.16445 | -5.17 | -1.57 | -3.61999 | 163,682 |
Cn1c(=O)c(=O)n(Cc2ccc(C(=O)NCCC3=c4cc(Cl)ccc4=[NH+]C3)cc2)c2ccccc21 | C64526444_decoy | MK14 | Decoy | 0 | -7.9866 | -6.79 | -2.05 | -4.217585 | 163,770 |
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)n2nnnc2N1 | C09941960_decoy | WEE1 | Decoy | 0 | -8.7094 | -9.05 | -3.59 | -8.328594 | 113,561 |
COc1cc(C(NC(=O)c2ccc(F)cc2)NC(=O)c2ccc(F)cc2)ccc1OCc1ccccc1 | C39859556_decoy | WEE1 | Decoy | 0 | -7.83565 | -7.26 | -2.83 | -6.017984 | 113,846 |
COc1ccc(CN2COc3cc(C)c4c(c3C2)O/C(=C\c2ccc(Cl)c(Cl)c2)C4=O)cc1 | C41648884_decoy | MK14 | Decoy | 0 | -7.71309 | -5.96 | -3.33 | -3.454364 | 174,818 |
COc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccc(SC)cc2)cc1Cl | C38700701_decoy | MK14 | Decoy | 0 | -7.90263 | -5.77 | -2.06 | -4.509166 | 183,710 |
C[C@H](Nc1ccc2oc(=O)[nH]c2c1)c1ccc(Cl)c(Cl)c1 | C37130061_decoy | MK14 | Decoy | 0 | -8.03503 | -7.95 | -1.64 | -9.811487 | 187,453 |
Cc1oc2c(C[NH+]3CCN(CCO)CC3)c(O)ccc2c(=O)c1Oc1ccccc1Br | C20412351_decoy | MK14 | Decoy | 0 | -7.41776 | -7.9 | -2.7 | -4.468579 | 165,578 |
C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](C2=c3ccccc3=[NH+]C2)c2ccc(OC)cc2)c1 | C64169865_decoy | WEE1 | Decoy | 0 | -7.62782 | -9.86 | -2.09 | -8.303874 | 113,952 |
C[NH+]1CCC(N2CCC[C@@H](NC(=O)C3([NH+]4CCCCC4)CCCCC3)C2)CC1 | C19740412_decoy | CXCR4 | Decoy | 0 | -10.2714 | -7.97 | -3.03 | -3.964307 | 85,501 |
O=C(NC1CC1)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)cc1 | C22193025_decoy | WEE1 | Decoy | 0 | -8.78137 | -9.94 | -2.76 | -10.389883 | 112,978 |
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NNC(=O)c2cc3c(s2)CCCCC3)C1 | C24705305_decoy | WEE1 | Decoy | 0 | -7.75499 | -8.15 | -4.27 | -6.759993 | 113,622 |
Cc1cc(CCl)ccc1N(C)Cc1[nH+]ccn1C | C62254098_decoy | MK14 | Decoy | 0 | -7.81735 | -4.9 | -1.6 | -4.406755 | 158,559 |
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)C3CC[NH+](Cc4cccc(C)c4)CC3)cc2)c1 | C39758266_decoy | WEE1 | Decoy | 0 | -9.90682 | -7.7 | -3.99 | -8.019062 | 113,793 |
C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)[NH+]1CCN(c2ccccc2O)CC1 | C03325512_decoy | MK14 | Decoy | 0 | -7.82726 | -6.52 | -1.2 | -4.111634 | 176,775 |
O=C(NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2 | C49487394_decoy | MK14 | Decoy | 0 | -9.44986 | -6.41 | -5.32 | -5.635943 | 163,964 |
COC(=O)c1ccc([C@H]2Nc3ccc(S(=O)(=O)Nc4cc(Cl)ccc4C)cc3[C@H]3C=CC[C@H]32)cc1 | C58848166_decoy | WEE1 | Decoy | 0 | -9.30893 | -8.86 | -3.92 | -7.430416 | 116,846 |
COc1ccc(C(=O)Nc2[nH+]cccc2[O-])cc1S(=O)(=O)Nc1ccc(Br)cc1 | C22264597_decoy | WEE1 | Decoy | 0 | -9.28447 | -9.39 | -2.51 | -9.419837 | 111,393 |
O=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc(O)c2C[NH+]1CCCC[C@H]1c1cccnc1 | C41584633_decoy | MK14 | Decoy | 0 | -7.00597 | -5.4 | -0.3 | -3.187635 | 172,907 |
CCOc1ccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CCC4=CCCCC4)CC(=O)N32)cc1OC | C63141982_decoy | MK14 | Decoy | 0 | -7.16983 | -5.46 | -3.69 | -3.844054 | 192,817 |
Cc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1nc(N)c2c(C)c(C)sc2n1 | C46581460_decoy | WEE1 | Decoy | 0 | -9.47469 | -9.21 | -1.61 | -8.999943 | 114,797 |
CCOC(=O)c1c(NC(=O)CCCOc2cc(C)c(Cl)c(C)c2)sc(C)c1-c1ccc(Cl)cc1 | C01980133_decoy | MK14 | Decoy | 0 | -8.9168 | -5.93 | -2.83 | -5.070901 | 175,737 |
CC[C@H]([NH3+])[C@H](c1ccc(Cl)s1)[NH+](CC)CC(=O)NC(C)C | C43253645_decoy | CXCR4 | Decoy | 0 | -9.06294 | -6.7 | -1.86 | -8.549013 | 82,860 |
Nc1nc(N)nc(CSc2ncc(Cl)cc2Cl)n1 | C45009421_decoy | MK14 | Decoy | 0 | -8.07596 | -6.67 | -0.55 | -6.594792 | 176,551 |
O=C(COC(=O)CCCC1=c2ccccc2=[NH+]C1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl | C63258982_decoy | MK14 | Decoy | 0 | -7.49749 | -5.58 | -2.62 | -4.021724 | 179,866 |
CC[C@H]1CCCCN1C(=O)CS[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1c1ccc(Cl)cc1 | C39946794_decoy | MK14 | Decoy | 0 | -5.83669 | -4.93 | -3.52 | -3.098213 | 165,207 |
Cc1ccccc1/C=N/n1c(N)c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc21 | C02403419_decoy | MK14 | Decoy | 0 | -7.213 | -6.23 | -0.7 | -4.363695 | 178,625 |
Cc1cc(N2CCSCC2)ccc1N[C@@H](C)C(=O)NCCC(C)C | C51186218_decoy | MK14 | Decoy | 0 | -8.25778 | -5.73 | -1.79 | -4.15936 | 188,250 |
CC(=O)C1=NN(c2ccccc2)[C@]2(S1)S[C@@H](c1ccccc1)c1ccccc12 | C06820698_decoy | MK14 | Decoy | 0 | -7.51195 | -4.56 | -1.74 | -3.067233 | 170,117 |
CC[C@]1(C)C[C@](CC#N)(c2ccccc2OC)CCO1 | C00171717_decoy | MK14 | Decoy | 0 | -7.23713 | -7.05 | -1.29 | -6.705273 | 171,522 |
CCc1c(C)sc(NC(=O)COc2ccc(C)c(C)c2)c1C(N)=O | C10149235_decoy | MK14 | Decoy | 0 | -5.70416 | -5.43 | -0.99 | -3.02118 | 190,481 |
Cc1n[nH]c(Sc2ccc(Cl)cc2N)n1 | C41062467_decoy | WEE1 | Decoy | 0 | -8.1803 | -6.79 | -2.6 | -7.265229 | 112,626 |
Cc1ccc2c(c1)=[NH+][C@H]([C@H](NC(=O)C1=CN(C3CCCCC3)NN1)C(C)C)[NH+]=2 | C64137307_decoy | MK14 | Decoy | 0 | -7.38506 | -5.05 | -2.29 | -3.456653 | 159,805 |
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N1c3c(cc(OC)cc32)C(C)=CC1(C)C | C09846918_decoy | WEE1 | Decoy | 0 | -7.49828 | -4.77 | -1.96 | -4.415489 | 115,015 |
COC(=O)[C@H]1[NH+]=c2ccc(Cl)cc2=C1NC(=O)C[NH+]1CCCCCC1 | C38600425_decoy | MK14 | Decoy | 0 | -6.73431 | -1.25 | -1.16 | -2.354543 | 167,981 |
C[C@H]1CCCC[C@H]1NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)c1 | C09439434_decoy | MK14 | Decoy | 0 | -8.77649 | -5.28 | -1.05 | -4.343187 | 178,226 |
CN(C)c1ccc(/C=N/NC(=O)CCCSc2nnc(-c3ccccc3Br)n2N)cc1 | C58988541_decoy | MK14 | Decoy | 0 | -7.63339 | -5.45 | -2.99 | -3.990504 | 186,814 |
Nc1ncc(S(=O)(=O)[N-]c2cc(Cl)ccc2F)cn1 | C50654124_decoy | WEE1 | Decoy | 0 | -6.93628 | -6.12 | -0.77 | -6.158656 | 112,538 |
Oc1c([C@@H](c2cccc(F)c2)N2CCc3ccccc3C2)sc2nc(-c3ccco3)nn12 | C22852193_decoy | MK14 | Decoy | 0 | -7.0471 | -5.2 | -2.72 | -3.424109 | 172,051 |
O=CN(c1cccc(Cl)c1)[C@H](C(=O)NC1CCCCC1)c1cccc(O)c1 | C36483992_decoy | MK14 | Decoy | 0 | -5.20218 | -5.17 | -1.39 | -3.07028 | 178,002 |
CCOC(=O)c1sc2[nH+]c3c(c(-c4ccc(OC)c(OC)c4)c2c1N)CCc1cc(OC)ccc1-3 | C35148132_decoy | MK14 | Decoy | 0 | -7.94887 | -4.96 | -3.48 | -3.903351 | 170,947 |
CCC1=C[C@@](O)(C(F)(F)F)N(C(=O)c2ccc([N+](=O)[O-])cc2)N1 | C01774696_decoy | MK14 | Decoy | 0 | -6.32204 | -4.66 | -2.99 | -3.706563 | 182,304 |
C[C@H]1CCc2c(sc(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)c2C#N)C1 | C59331661_decoy | MK14 | Decoy | 0 | -10.7099 | -5.81 | -2.1 | -5.605837 | 187,720 |
Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)cc1Cl | CHEMBL475817_active | MK14 | Active | 1 | -8.93931 | -5.93 | -1.31 | -4.66283 | 157,398 |
Cc1c(-n2nnnc2S[C@@H](C)c2ccccc2)c(=O)n(-c2ccccc2)n1C | C12690916_decoy | MK14 | Decoy | 0 | -6.46259 | -4.9 | -1.69 | -3.245705 | 174,531 |
CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)N[C@@H]1c1ccc(C)cc1 | C05031494_decoy | MK14 | Decoy | 0 | -6.25771 | -6.12 | -1.12 | -3.757739 | 161,623 |
CN(C)c1ccc([C@H](CNC(=O)[C@H]2CCS(=O)(=O)C2)C2=c3ccccc3=[NH+]C2)cc1 | C63844212_decoy | MK14 | Decoy | 0 | -7.53905 | -5.73 | -3.45 | -4.056503 | 190,615 |
Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3)o2)o1 | C04524198_decoy | MK14 | Decoy | 0 | -7.77493 | -5.77 | -0.42 | -4.953516 | 185,675 |
CC[C@@H](C)c1ccc([C@@H](CC)NS(=O)(=O)Cc2ccc(Cl)cc2)cc1 | C39968609_decoy | MK14 | Decoy | 0 | -8.54006 | -3.32 | -3.54 | -4.373526 | 185,365 |
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2)cc1 | C32504571_decoy | MK14 | Decoy | 0 | -6.56087 | -5.39 | -1.58 | -3.903632 | 192,169 |
Cc1ccccc1-n1c(C)c(C)n2c3c(=O)n(C[C@H](C)CNc4ccccc4O)c(=O)n(C)c3nc12 | C10048398_decoy | MK14 | Decoy | 0 | -6.84769 | -5.49 | -2.06 | -3.40803 | 163,083 |
C[C@@H](/C(N)=N/O)N(C)S(C)(=O)=O | C45145697_decoy | CXCR4 | Decoy | 0 | -5.31926 | -5.05 | -0.88 | -2.196287 | 85,470 |
C[C@H](Cc1cccs1)NC(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1 | C66956505_decoy | MK14 | Decoy | 0 | -8.52617 | -4.95 | -1.04 | -3.961553 | 178,066 |
O=C1C[C@@H](N(Cc2cccs2)C(=O)Nc2ccccc2)C(=O)N1c1ccc(Cl)cc1 | C01442276_decoy | MK14 | Decoy | 0 | -6.96436 | -4.16 | -2.33 | -3.151936 | 174,767 |
Cc1cc(C)c(NC(=O)CNC(=O)Cc2ccc3ccccc3c2)c(C)c1 | C12975702_decoy | MK14 | Decoy | 0 | -5.95764 | -5.87 | -1.56 | -3.334739 | 177,880 |
CC1=C(C#N)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C(N)O1 | C00994183_decoy | MK14 | Decoy | 0 | -5.74071 | -5.62 | -1.56 | -3.279651 | 186,878 |
COc1ccc(SCCC(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CC[C@H](C)C3)cc1 | C10032172_decoy | MK14 | Decoy | 0 | -7.97075 | -5.25 | -4.72 | -3.9075 | 175,627 |
O[C@H]1c2ccccc2[C@@]2(O)[C@@H]1[C@@H](c1ccccc1)[C@H](c1ccccc1)[C@@]2(O)c1ccccc1 | C16953157_decoy | MK14 | Decoy | 0 | -6.04545 | -5.43 | -2.53 | -2.987697 | 177,635 |
N#CC1=C(N)Oc2cc(OC(=O)c3cc4ccccc4oc3=O)ccc2[C@H]1c1ccccc1F | C38687934_decoy | WEE1 | Decoy | 0 | -8.31871 | -11.05 | -0.66 | -8.199539 | 113,286 |
Cc1ccc(NC(=O)CSc2nc3c(sc(=S)n3-c3ccccc3C)c(=O)[nH]2)cc1 | C32948423_decoy | MK14 | Decoy | 0 | -7.79156 | -5.16 | -1.2 | -4.171174 | 177,099 |
CCc1sc2nc(SCC(=O)NC3(C#N)CCCC3)n(-c3cccc(OC)c3)c(=O)c2c1C | C33476817_decoy | MK14 | Decoy | 0 | -8.94305 | -7.12 | -1.58 | -11.665183 | 185,948 |
N#C[C@@]1(Nc2ccccc2Br)CCCc2ccccc21 | C37938550_decoy | MK14 | Decoy | 0 | -4.9739 | -5.56 | -0.94 | -2.928375 | 171,093 |
COC(=O)c1cccc(N/C=C2\C(=O)NC(=S)N(CCC3=CCCCC3)C2=O)c1 | C05489597_decoy | MK14 | Decoy | 0 | -9.43392 | -7.13 | -1.4 | -4.268664 | 161,622 |
Nc1nc(COC(=O)Cc2cccs2)nc2sc3c(c12)CCCC3 | C28083172_decoy | MK14 | Decoy | 0 | -9.6521 | -6.12 | -0.81 | -5.574101 | 178,839 |
CCOc1cc2c(cc1OCC)[C@@H](c1ccc(-c3ccccc3)cc1)NCC2 | C20506932_decoy | MK14 | Decoy | 0 | -8.50554 | -4.71 | -2.22 | -4.076423 | 185,300 |
O=C(Nc1cc(Cl)ccc1OCC(F)(F)F)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 | C45800703_decoy | MK14 | Decoy | 0 | -7.68857 | -5.39 | -1.33 | -3.633581 | 193,062 |
C=CCOC(=O)c1nnn(-c2nonc2N)c1C | C02024944_decoy | CXCR4 | Decoy | 0 | -5.85938 | -6.58 | -0.79 | -5.617871 | 85,587 |
CC[C@H]([NH3+])[C@@H](c1ccncc1)[NH+](C)Cc1csc(Br)c1 | C43354379_decoy | CXCR4 | Decoy | 0 | -9.14718 | -7.23 | -1.36 | -8.873777 | 82,746 |
Cc1ccc(-n2c(S[C@H](C)c3nc(N)nc(N(C)C)n3)nnc2-c2ccc(Cl)cc2)cc1 | C45599488_decoy | MK14 | Decoy | 0 | -6.3372 | -6.6 | -1.94 | -4.632065 | 187,208 |
CC(C)C[C@@H]1[NH2+][C@@]2(C(=O)Nc3c(Cl)cccc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 | C09216001_decoy | MK14 | Decoy | 0 | -6.76736 | -5.55 | -1.06 | -3.386187 | 190,157 |
CCOC(=O)C1=C(CN2CC[NH+](Cc3cc(C)on3)CC2)NC(=O)N[C@@H]1c1ccco1 | C39519884_decoy | MK14 | Decoy | 0 | -6.37569 | -6.31 | -3.87 | -3.520523 | 162,904 |
COc1ccc([C@H]2Oc3ccccc3C3=C2[C@@H](c2ccc(C)cc2)N2NC(SC)=NC2=[NH+]3)c(OC)c1 | C09345900_decoy | MK14 | Decoy | 0 | -5.57204 | -5.85 | -4.14 | -3.142229 | 172,490 |
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