Search is not available for this dataset
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(NCc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccc(F)cc3)C[C@H]12 | C35894805_decoy | MK14 | Decoy | 0 | -5.6317 | -5.38 | -2.03 | -3.035493 | 173,146 |
Clc1cnc(NC[C@H]2Cc3ccccc3O2)c(Cl)c1 | C37986026_decoy | MK14 | Decoy | 0 | -7.66252 | -7.25 | -1.33 | -6.977683 | 185,843 |
CC(=O)c1ccc(NC(=O)CSC2=[NH+]C3(CCCCC3)NN2c2ccccc2)cc1 | C59564912_decoy | MK14 | Decoy | 0 | -7.25631 | -5.05 | -3.84 | -3.556745 | 169,009 |
C[C@H](CCc1ccccc1)NC(=O)c1cccc(N2C(=O)N3CCC4=c5ccccc5=[NH+][C@@H]4[C@@]3(C)C2=O)c1 | C63362502_decoy | MK14 | Decoy | 0 | -7.14348 | -5.55 | -3.08 | -4.096612 | 161,962 |
Cc1cc(O)oc2cc(=[NH+]C(=O)c3cccnc3SCc3c(C)noc3C)ccc1-2 | C32531429_decoy | MK14 | Decoy | 0 | -6.0527 | -5.48 | -3.88 | -4.068345 | 182,397 |
CCn1c2ccccc2c2cc(C[NH2+]CCNc3ccc([N+](=O)[O-])cc3Cl)ccc21 | C06871184_decoy | MK14 | Decoy | 0 | -6.98219 | -5.17 | -3.14 | -4.065122 | 168,733 |
N#CC(=C\c1cn(-c2ccccc2)nc1-c1cccs1)/C([O-])=N/c1cc2c(cc1[N+](=O)[O-])OCCO2 | C09631028_decoy | WEE1 | Decoy | 0 | -8.77755 | -6.4 | -0.81 | -5.538415 | 111,898 |
CCON(C(=O)[C@@H]1CC(S(=O)(=O)c2ccccc2)=C2Nc3ccccc3C[NH+]21)S(=O)(=O)C(C)C | C39546043_decoy | MK14 | Decoy | 0 | -7.1686 | -4.56 | -1.94 | -3.512762 | 193,203 |
C[C@H](NC(=O)[C@@H](C)OC(=O)c1ccc(C#N)cc1)c1ccc(F)cc1 | C06638313_decoy | CXCR4 | Decoy | 0 | -7.60167 | -8.99 | -1.3 | -8.693492 | 84,394 |
CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)cc1 | C03220312_decoy | WEE1 | Decoy | 0 | -8.07602 | -9.25 | -3.39 | -8.393134 | 111,561 |
C[C@@H](NC(=O)N1CCC(NC(=O)CC2CCCCC2)CC1)c1nncn1C | C66926712_decoy | WEE1 | Decoy | 0 | -8.157 | -6.97 | -2.52 | -4.635986 | 112,296 |
C[NH2+][C@@H](c1ccc(OC)cc1Br)[C@H]1COCCO1 | C55300940_decoy | MK14 | Decoy | 0 | -5.10106 | -4.39 | -1.6 | -2.449863 | 171,463 |
C[C@H]1CCCCN1S(=O)(=O)N1CCCC[C@@H]1c1nc2ccccc2s1 | C27962378_decoy | MK14 | Decoy | 0 | -9.09878 | -7.26 | -3.1 | -7.53953 | 191,389 |
O=C(CC1=c2ccccc2=[NH+]C1)N1CCC[C@@H]([C@H]2[NH+]=C(c3ccc(Cl)cc3)NO2)C1 | C64128616_decoy | CXCR4 | Decoy | 0 | -9.08021 | -10.62 | -0.97 | -4.157729 | 85,228 |
Cc1[nH+]n(C)c(N(C)Cc2ccccc2Br)c1N | C42441031_decoy | MK14 | Decoy | 0 | -5.86952 | -5.21 | -1.89 | -2.919024 | 158,846 |
Cn1/c(=N/NC(=O)CNS(=O)(=O)c2cccs2)sc2ccccc21 | C32978287_decoy | MK14 | Decoy | 0 | -8.30582 | -4.77 | -3.58 | -4.210495 | 182,241 |
Cc1ccccc1CC(=O)N1CCN(c2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 | C35338193_decoy | WEE1 | Decoy | 0 | -9.66566 | -10.53 | -4.92 | -5.638094 | 116,822 |
COc1ccc(CC[C@H](C)NC(=O)[C@H]2CN(C(=O)c3ccc(OC)cc3OC)CC23CC[NH2+]CC3)cc1 | C39675252_decoy | WEE1 | Decoy | 0 | -8.80257 | -8.59 | -3.28 | -8.445683 | 111,287 |
Cc1nc(C)c([C@H](C)[NH2+]Cc2ccc(Br)cc2)s1 | C40445931_decoy | MK14 | Decoy | 0 | -8.09919 | -6.33 | -0.82 | -8.25203 | 171,139 |
COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCCC1)N(c1ccc2c(c1)OCO2)C3=O | C21856102_decoy | MK14 | Decoy | 0 | -7.01798 | -6.36 | -0.64 | -4.697915 | 168,248 |
CCSc1ccc(CC(=O)Nc2nnc(-c3ccsc3)o2)cc1 | C49449231_decoy | CXCR4 | Decoy | 0 | -9.43222 | -7.41 | -1.61 | -11.068592 | 84,420 |
Cc1ccc([C@H](O)CNC(=O)CCC(=O)O[C@@H]2CC[C@@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]32C)cn1 | C12660463_decoy | WEE1 | Decoy | 0 | -9.05062 | -8.68 | -3.04 | -9.750967 | 114,018 |
O=C(NCCc1c[nH]c[nH+]1)c1ccc2c(c1)N[C@H](c1ccc(C(F)(F)F)cc1)O2 | C53654629_decoy | MK14 | Decoy | 0 | -8.49536 | -5.97 | -1.46 | -4.629963 | 167,657 |
C[C@H](C(=O)Nc1cc(Cl)ccc1N)[NH+](C)Cc1ccsc1 | C35718416_decoy | CXCR4 | Decoy | 0 | -9.2431 | -7.48 | -1.38 | -7.86725 | 84,542 |
COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4ccc5ccccc5c4)nc3c2)cc1 | C06181566_decoy | MK14 | Decoy | 0 | -9.65449 | -6.13 | -2.38 | -4.748964 | 183,197 |
CC[NH+]1CCC([C@@H](C)[NH2+]CCC[NH+]2CCC(C)CC2)CC1 | C37221319_decoy | CXCR4 | Decoy | 0 | -8.19048 | -6.3 | -2.24 | -7.255236 | 83,737 |
O=C([C@H](Cc1ccccc1)N1C(=O)[C@H]2CCCC[C@@H]2C1=O)N1c2ccccc2Sc2ccccc21 | C18122317_decoy | MK14 | Decoy | 0 | -4.92443 | -5.12 | -3.72 | -2.687393 | 174,805 |
Cc1ccc(C2=NN(C(=[NH2+])S[C@@H]3CC(=O)N(c4cccc(C)c4)C3=O)[C@@H](c3ccc(Cl)cc3)C2)cc1 | C18180816_decoy | WEE1 | Decoy | 0 | -9.21719 | -8.18 | -3.94 | -6.846968 | 112,092 |
Cc1cc(Sc2cc(N)cc(S(N)(=O)=O)c2)n(C)n1 | C52308422_decoy | WEE1 | Decoy | 0 | -8.68684 | -6.99 | -0.47 | -7.881078 | 112,490 |
O=C(N[C@@H]1CCC[C@H]1OCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CC12CC[NH2+]CC2 | C39609096_decoy | WEE1 | Decoy | 0 | -9.54618 | -5.79 | -2.27 | -5.713799 | 111,267 |
COc1cc(Cl)c(C)cc1-n1nnc(C#N)c1C(F)(F)F | C62242135_decoy | MK14 | Decoy | 0 | -4.73749 | -4.79 | -1.96 | -2.514497 | 188,519 |
CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccco4)c(=O)n2C3)cc1 | C04237184_decoy | MK14 | Decoy | 0 | -6.86114 | -8.2 | -3.57 | -4.445528 | 163,873 |
CCC[C@@H](O)C[NH+](Cc1ccco1)Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(F)c1 | C36306991_decoy | MK14 | Decoy | 0 | -5.71716 | -4.51 | -1.99 | -3.174703 | 188,952 |
C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OCC)c1 | C38705890_decoy | MK14 | Decoy | 0 | -6.64678 | -5.56 | -2.9 | -3.66742 | 186,967 |
C[C@H](Oc1ccc(Br)cc1C[C@@H](C)[NH3+])C(=O)NC(C)(C)C | C37725293_decoy | CXCR4 | Decoy | 0 | -7.82502 | -6.53 | -2.17 | -3.585648 | 84,552 |
Cc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4ccncc4)[C@@H]3c3ccc(Br)cc3)sc2c1 | C33599952_decoy | WEE1 | Decoy | 0 | -9.24 | -9.52 | -2.15 | -11.433214 | 111,868 |
C[C@H]1CCCC[NH+]1CCCNC(=O)Cc1csc(NC(=O)CN(C(=O)c2ccc(F)cc2)C2CC2)n1 | C35416146_decoy | MK14 | Decoy | 0 | -7.43985 | -5.37 | -3.6 | -4.033735 | 182,846 |
C[C@]1(NNC(=O)NCc2ccccc2C[NH+]2CCCC2)CCS(=O)(=O)C1 | C45192068_decoy | MK14 | Decoy | 0 | -6.17684 | -5.04 | -4.66 | -3.274029 | 169,951 |
CC[C@@H]([NH3+])[C@H](Sc1nc2ccccc2[nH]1)c1ccc(C)o1 | C43367278_decoy | MK14 | Decoy | 0 | -6.42758 | -4.26 | -2.02 | -3.053653 | 159,191 |
CC[NH+]1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)c2C(=O)NC)C1 | C08920490_decoy | WEE1 | Decoy | 0 | -11.2634 | -9.52 | -3.84 | -11.360005 | 111,206 |
O=C([O-])c1cc(NC23CC4CC(CC(C4)C2)C3)cc[nH+]1 | C37323921_decoy | MK14 | Decoy | 0 | -6.77286 | -5.31 | -0.86 | -3.791037 | 176,490 |
CCc1nc(N2CCN(C(=S)Nc3ccccc3)CC2)c2c3c(sc2n1)C[C@H](C(C)(C)C)CC3 | C12638488_decoy | MK14 | Decoy | 0 | -8.81432 | -4.92 | -2.98 | -4.455922 | 179,437 |
CC(C)c1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc3c(c2)OCO3)cc1 | C65074841_decoy | WEE1 | Decoy | 0 | -9.53421 | -8.11 | -2.21 | -9.425046 | 114,952 |
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCc1cn2ccccc2[nH+]1 | C67142606_decoy | MK14 | Decoy | 0 | -7.14869 | -4.74 | -1.97 | -3.44254 | 189,066 |
COc1cc2c(cc1OC)C[NH+](Cc1cccc(O[C@H](C)CNC(=O)c3cc4ncccn4n3)c1)CC2 | C14987388_decoy | MK14 | Decoy | 0 | -9.03641 | -5.58 | -2.78 | -5.485219 | 164,094 |
O=C(C[C@H]1SC([N-]N=C2CCCCCCCCCCC2)=NC1=O)NC[C@H]1CCCO1 | C22505830_decoy | WEE1 | Decoy | 0 | -8.48061 | -8.19 | -2.86 | -7.078844 | 112,846 |
CC(C)c1ccc2c(c1)[C@@H](N1CCOCC1)[C@H](O)CO2 | C62189598_decoy | MK14 | Decoy | 0 | -6.08677 | -5.77 | -2.03 | -3.930925 | 163,714 |
C[C@@H](OC(=O)c1cc2ccccc2[nH]1)C(=O)Nc1ccc(Br)cc1 | C05530864_decoy | MK14 | Decoy | 0 | -8.22295 | -5.77 | -0.92 | -4.507522 | 177,977 |
N#Cc1c(/N=C\c2cc(Br)cc(Cl)c2O)sc2c1CC[NH+](Cc1ccccc1)C2 | C09934865_decoy | MK14 | Decoy | 0 | -6.19606 | -5.18 | -1.22 | -2.934215 | 172,878 |
C=CCn1c(N/N=C/C2=Cc3ccccc3O[C@@H]2C)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 | C40036905_decoy | MK14 | Decoy | 0 | -8.11748 | -6.29 | -1.84 | -4.371094 | 193,510 |
CCO[C@H]1CCC[C@]2(CCC[C@H](Br)C2)N1OC | C39521970_decoy | MK14 | Decoy | 0 | -5.03144 | -3.46 | -3.93 | -2.109708 | 174,892 |
CC[C@](C)(O)CNc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-] | C62594921_decoy | MK14 | Decoy | 0 | -6.02829 | -5.86 | -1.34 | -3.471577 | 191,321 |
Cc1cc(C)c(O)c(-c2n[nH]c3c2[C@@H](c2cccc(OCc4ccccc4)c2)N(CCO)C3=O)c1 | C39911519_decoy | MK14 | Decoy | 0 | -6.26176 | -6.52 | -2.97 | -3.825079 | 190,460 |
COc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccccc4Cl)ccc32)c1 | C38650156_decoy | MK14 | Decoy | 0 | -9.00446 | -6.61 | -2.43 | -5.066624 | 178,444 |
CCOC(=O)C[NH+]1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1ccccc1F | C11667229_decoy | WEE1 | Decoy | 0 | -8.1386 | -4.44 | -3.1 | -5.527549 | 116,857 |
Cc1ccc([C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c2c(O)cccc2O)c2ccccc2)cc1 | C36610231_decoy | MK14 | Decoy | 0 | -5.62993 | -4.54 | -4.32 | -3.107971 | 187,766 |
CCCCNC(=O)C[NH+]1CCN(Cc2ccc(Br)s2)CC1 | C46167814_decoy | MK14 | Decoy | 0 | -9.28675 | -4.91 | -3.13 | -3.963444 | 173,503 |
Cc1cc(CNC(=O)N[C@H](C)c2ccccn2)c2[nH]c(C)c(C)c2c1 | C60322557_decoy | MK14 | Decoy | 0 | -6.12439 | -5.59 | -2.63 | -3.591281 | 190,405 |
COc1ccc(/N=C2\S/C(=C/c3ccc(N4CCCCC4)o3)C(=O)N2CCC2=c3ccccc3=[NH+]C2)cc1 | C63537989_decoy | MK14 | Decoy | 0 | -7.04079 | -6.59 | -2.24 | -4.656567 | 172,570 |
O=[N+]([O-])c1c(Nc2ccc(/N=N/c3ccccc3)cc2)ncnc1NC(c1ccccc1)c1ccccc1 | C40645887_decoy | MK14 | Decoy | 0 | -8.30036 | -6.28 | -2.79 | -5.354024 | 181,121 |
CCOC(=O)c1c(NC(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)sc2c1CC[C@H](C)C2 | C15544035_decoy | MK14 | Decoy | 0 | -8.57326 | -5.21 | -3.69 | -5.146135 | 191,833 |
CC[C@H](C(=O)N(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccc(OC)cc1)C1CC1)c1ccccc1 | C16569300_decoy | MK14 | Decoy | 0 | -5.21409 | -4.79 | -3.95 | -3.100066 | 174,239 |
N#C/C(=C/[C@H]1CN(Cc2ccc(F)cc2Cl)c2ccccc21)C1[NH+]=c2ccccc2=[NH+]1 | C39964526_decoy | CXCR4 | Decoy | 0 | -9.33272 | -10.86 | -3.45 | -9.865026 | 83,857 |
CCC(=O)N[C@H]1[C@H](C2[NH+]=c3ccccc3=[NH+]2)[C@H](C)C(C)=[N+]1CC(C)C | C63491103_decoy | CXCR4 | Decoy | 0 | -8.01162 | -7.99 | -2.53 | -3.658369 | 83,770 |
N#C/C(=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)C(=O)Nc1sc2c(c1C#N)CCCC2 | C39992739_decoy | MK14 | Decoy | 0 | -9.80406 | -5.62 | -2.73 | -4.852424 | 182,009 |
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(OCCN2CCOCC2)c2ccccc12 | CHEMBL1213925_active | MK14 | Active | 1 | -9.22463 | -7.96 | -1.47 | -11.61603 | 157,276 |
COc1ccc(Br)cc1COc1ccc(Cl)cc1CC[NH3+] | C49600078_decoy | MK14 | Decoy | 0 | -10.3895 | -7.2 | -2.24 | -11.54453 | 169,801 |
COCCNC(=O)CC1=c2ccccc2=[NH+][C@H]1Sc1ccc(Cl)cc1 | C63743249_decoy | MK14 | Decoy | 0 | -8.60012 | -5.51 | -1.94 | -4.398631 | 173,513 |
Cc1ccc(CNc2c(/C=C3\SC(=S)N(Cc4ccc(C)cc4)C3=O)c(C)c(C#N)c(=O)n2C)cc1 | C38731624_decoy | MK14 | Decoy | 0 | -7.73513 | -6.71 | -2.29 | -4.187677 | 180,959 |
CC(C)CN(C(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C24833725_decoy | MK14 | Decoy | 0 | -5.3429 | -4.66 | -2.25 | -2.770705 | 179,193 |
Cc1c(C)c2ccc(O)c(CNCCc3ccc(Cl)cc3)c2oc1=O | C20650129_decoy | MK14 | Decoy | 0 | -6.52726 | -5.34 | -2.95 | -3.384518 | 165,794 |
COc1cccc([C@H](Nc2cccc(C)[nH+]2)c2c(NC(=O)c3ccco3)sc(C)c2C)c1OC | C38547701_decoy | WEE1 | Decoy | 0 | -7.35437 | -4.57 | -2.73 | -4.152693 | 115,936 |
Cc1n[nH]c2c1[C@H](c1ccccc1OCc1ccc(Br)cc1)C(C#N)=C(N)O2 | C59447010_decoy | WEE1 | Decoy | 0 | -7.15502 | -8.33 | -1.99 | -7.207077 | 115,300 |
N#C[C@H]1C(=O)Nc2nn(-c3ccccc3)c(O)c2[C@@H]1c1cccc(Br)c1 | C14163250_decoy | MK14 | Decoy | 0 | -6.23365 | -5.43 | -0.24 | -2.944009 | 175,335 |
O=C(NCc1cccc2cccnc12)NC[C@H](O)c1ccc2ccccc2c1 | C67462769_decoy | MK14 | Decoy | 0 | -7.80872 | -6.34 | -1.84 | -4.27774 | 190,521 |
COc1ccc2c(c1)=[NH+][C@H](/C(C#N)=C\c1ccc(OCc3ccc(Br)cc3)cc1)[NH+]=2 | C39369758_decoy | MK14 | Decoy | 0 | -8.00186 | -4.97 | -0.5 | -3.961416 | 158,134 |
Cc1cc2cc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc2[nH]1 | C31721971_decoy | MK14 | Decoy | 0 | -4.06902 | -5.9 | -1.22 | -3.283868 | 182,287 |
COc1ccc(NC(=O)CS[C@@H]2N/C(=C\C(=O)NCCC3=c4ccccc4=[NH+]C3)CS2)cc1 | C63687969_decoy | CXCR4 | Decoy | 0 | -10.1558 | -7.96 | -3.73 | -4.890014 | 82,677 |
COc1cc(Cl)cc(C[NH2+]CC2CC[NH2+]CC2)c1OC(C)C | C40719560_decoy | CXCR4 | Decoy | 0 | -8.9651 | -7.38 | -1.37 | -9.447123 | 83,050 |
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1n[nH]c(=S)n1C(C)C | C66639432_decoy | MK14 | Decoy | 0 | -5.50103 | -3.6 | -5.47 | -2.238426 | 182,965 |
CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CN(C(=O)c3ccccc3C(F)(F)F)CC23CC[NH2+]CC3)CC1 | C39686185_decoy | MK14 | Decoy | 0 | -8.68998 | -5.09 | -4.25 | -4.575143 | 163,455 |
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 | C02926096_decoy | MK14 | Decoy | 0 | -8.09647 | -4.47 | -4 | -3.243017 | 175,640 |
CN(C)c1ccc(/C=N/NC(=O)c2nc3ccccc3[nH]c2=O)cc1 | C05728207_decoy | MK14 | Decoy | 0 | -6.70257 | -6.54 | -1 | -3.804102 | 184,825 |
O=C1[NH+]=c2ccc(Cl)cc2=C(c2ccccc2)[C@H]1C1=NN(C(=O)c2ccccc2F)[C@H](c2ccco2)C1 | C39988949_decoy | MK14 | Decoy | 0 | -6.25807 | -5.71 | -1.99 | -2.929986 | 172,498 |
O=C(NCc1ccsc1)N1CC[NH+](Cc2cc(=O)n3ccsc3[nH+]2)CC1 | C46028261_decoy | MK14 | Decoy | 0 | -9.33785 | -4.9 | -3.08 | -3.931698 | 160,442 |
CS(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1ccc(I)cc1 | C01137001_decoy | MK14 | Decoy | 0 | -6.34235 | -4.97 | -0.96 | -3.555783 | 174,924 |
Cc1ccc(C(C)C)c(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Br)cc2)CCC3)c1 | C40811816_decoy | MK14 | Decoy | 0 | -7.67102 | -6.75 | -4.34 | -4.122413 | 184,908 |
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1 | C08452627_decoy | MK14 | Decoy | 0 | -6.97146 | -6.25 | -2.68 | -3.574321 | 191,168 |
O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1)N1CCN(c2nc3ccc(F)cc3s2)CC1 | C20571924_decoy | WEE1 | Decoy | 0 | -8.83159 | -9.54 | -4.98 | -7.438849 | 111,866 |
O=C(CC1(C(=O)[O-])CCCCCC1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1 | C13249924_decoy | MK14 | Decoy | 0 | -7.47335 | -5.5 | -4.09 | -4.907426 | 186,579 |
O=C(N/N=C/c1cccc2ccccc12)c1ccc(Cl)cc1O | C05949085_decoy | MK14 | Decoy | 0 | -9.06116 | -5.51 | -1.07 | -3.903599 | 184,232 |
Cc1ccc(N2C(=O)c3oc4cc(C)cc(C)c4c(=O)c3[C@H]2c2ccc(Br)cc2)nc1 | C40057586_decoy | MK14 | Decoy | 0 | -5.95359 | -5.06 | -3.47 | -2.814831 | 174,798 |
C[C@@]1(C(=O)Nc2ccc(Br)cn2)Cc2ccccc2C(=O)O1 | C67183704_decoy | MK14 | Decoy | 0 | -8.05175 | -7.59 | -1.77 | -6.850836 | 174,170 |
Cc1cccc(N[C@H](c2ccccc2F)c2c(NC(=O)c3ccccc3)sc(C)c2C)[nH+]1 | C35476887_decoy | WEE1 | Decoy | 0 | -11.1621 | -5.52 | -3.41 | -6.340769 | 114,328 |
O=C(CSC1=NCCS1)NC(=O)Nc1ccc(Br)cc1 | C13023369_decoy | MK14 | Decoy | 0 | -8.25808 | -5.99 | -0.49 | -5.373399 | 193,379 |
Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c(Br)c1 | C16661522_decoy | MK14 | Decoy | 0 | -7.0266 | -5.4 | -2.48 | -3.249339 | 175,447 |
O=C(CCl)N[C@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl | C03130791_decoy | MK14 | Decoy | 0 | -10.2221 | -6.37 | -1.88 | -8.2321 | 173,524 |
Cc1ccccc1/[NH+]=c1\oc2cc(O)ccc2cc1C(N)=S | C59170804_decoy | MK14 | Decoy | 0 | -7.0589 | -4.85 | -0.77 | -2.989042 | 167,563 |
Cc1ccc(CN(C(=O)c2c(O)cccc2O)[C@H](C(=O)NC(C)(C)C)c2ccc(C(F)(F)F)cc2)o1 | C36597478_decoy | WEE1 | Decoy | 0 | -6.92844 | -5.44 | -1.5 | -4.264635 | 114,587 |
Cc1ccc(NC(=O)NNC(=O)CC(c2ccccc2)c2ccccc2)c(C)c1 | C17079115_decoy | MK14 | Decoy | 0 | -6.98335 | -6.86 | -1.1 | -4.81565 | 188,184 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.