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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCc4ccccc43)c(=O)[nH]c2c1 | C00890286_decoy | MK14 | Decoy | 0 | -6.90141 | -5.67 | -2.91 | -3.567713 | 175,381 |
CCOC(=O)[C@H]([NH3+])Cc1c[nH]c2c(F)c(F)c(F)c(F)c12 | C44341506_decoy | CXCR4 | Decoy | 0 | -8.48952 | -7.9 | -0.96 | -8.128926 | 84,715 |
Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CC2CC2)n1 | CHEMBL590753_active | MK14 | Active | 1 | -6.23689 | -6.88 | 0.27 | -4.003463 | 157,583 |
CCOc1ccc([C@H]2CCC[NH+]2CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)cc1 | C37195879_decoy | MK14 | Decoy | 0 | -7.79874 | -4.52 | -2.15 | -3.394052 | 166,888 |
C=CCn1c(COC)nnc1SCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O | C20426151_decoy | MK14 | Decoy | 0 | -8.77236 | -4.84 | -3.61 | -4.72043 | 187,139 |
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC)c(OC)c2)c1 | C21241809_decoy | MK14 | Decoy | 0 | -6.50858 | -5.86 | -2.18 | -3.422248 | 170,595 |
Cc1ccc(NC(=O)c2cc3c([nH]c2=O)C[C@@H](c2ccccc2)CC3=O)c(C)c1 | C64959091_decoy | MK14 | Decoy | 0 | -8.59293 | -6.32 | -1.14 | -4.542916 | 176,720 |
C[C@@H]([NH2+]Cc1ccc(I)o1)c1ccsc1 | C61361508_decoy | MK14 | Decoy | 0 | -7.38126 | -4.13 | -0.43 | -3.780869 | 171,163 |
CCC[NH+]1CCc2c(sc(NC(=O)[C@@H]3CCCCN3S(=O)(=O)c3cccs3)c2C(=O)OCC)C1 | C36648024_decoy | WEE1 | Decoy | 0 | -11.524 | -4.5 | -1.29 | -7.160636 | 111,993 |
Cc1cc(C)nc(SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)n1 | C08748597_decoy | MK14 | Decoy | 0 | -7.49068 | -6.31 | -2.15 | -3.670622 | 179,385 |
O=C(NCc1cccnc1-n1cccn1)N1CCC[C@H]1c1cccs1 | C46095053_decoy | MK14 | Decoy | 0 | -6.9862 | -5.22 | -2.12 | -4.058949 | 188,410 |
O=C(c1ccc([N+](=O)[O-])cc1)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F | C32101192_decoy | MK14 | Decoy | 0 | -3.95307 | -4.94 | -0.63 | -2.379239 | 175,050 |
CC(C)(C)OC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)[C@@H]1N=N[C@@H](SC/C=C/c2ccccc2)O1 | C63425475_decoy | MK14 | Decoy | 0 | -7.3849 | -5.33 | -1.78 | -3.998183 | 162,514 |
NC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Br)sc2c1CCC2 | C22029935_decoy | MK14 | Decoy | 0 | -8.32595 | -5.5 | -0.17 | -3.953914 | 172,189 |
Cc1ccc(N[C@@H](c2ccc(Cl)cc2)n2nc(-c3ccccc3O)oc2=S)c(C)c1 | C59383207_decoy | MK14 | Decoy | 0 | -6.24474 | -5.2 | -3.95 | -4.199022 | 176,067 |
CC1=NN(C(C)(C)C)[C@H](C(=O)N2C[C@@H](C(=O)N[C@@H](C)C3=C(C)N=N[C@H]3C)C3(CC[NH2+]CC3)C2)C1 | C39674457_decoy | MK14 | Decoy | 0 | -6.35103 | -5.03 | -3.2 | -2.660646 | 183,102 |
CC[C@H]1CCc2nc3sc(C(=O)Nc4cc(Cl)cc(Cl)c4)c(N)c3cc2C1 | C00661907_decoy | MK14 | Decoy | 0 | -8.8149 | -5.28 | -1.82 | -3.766142 | 177,629 |
[NH3+][C@@H](CC1=c2ccccc2=[NH+]C1)[C@H]1NN[C@H](SCc2ccc(Cl)c(Cl)c2)O1 | C63720176_decoy | CXCR4 | Decoy | 0 | -9.70185 | -6.83 | -2 | -3.996621 | 82,764 |
CCc1ccc(N2C(=O)N=C(O)/C(=C/c3cc(C)n(-c4ccccc4)c3C)C2=O)cc1 | C06243588_decoy | MK14 | Decoy | 0 | -5.7503 | -6.24 | -1.49 | -4.001073 | 174,594 |
Cc1ccc(O)c(NC(=S)NC(=O)COc2ccc(C)c(C)c2)c1 | C00455850_decoy | MK14 | Decoy | 0 | -7.25607 | -6.48 | -1.74 | -3.930014 | 190,472 |
CC(C)CNC(=O)CNC(=O)NCCNc1ncc(C(F)(F)F)cc1Cl | C64630317_decoy | MK14 | Decoy | 0 | -6.40164 | -6.78 | -1.37 | -5.129486 | 159,569 |
C=CCN1C(=O)N[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C1C[NH+](C)Cc1ccccc1 | C35991750_decoy | MK14 | Decoy | 0 | -5.69395 | -3.91 | -1.73 | -3.045007 | 188,945 |
CN1C[C@H](Cc2cccc(F)c2)Oc2cc(O)ccc21 | C62498110_decoy | MK14 | Decoy | 0 | -6.09541 | -5.22 | -0.56 | -3.395511 | 185,819 |
O=C(N/N=C/C1=c2ccccc2=[NH+]C1)c1ccc(C2=N[C@H](Nc3ccc(Cl)cc3)SC2)cc1 | C39708769_decoy | MK14 | Decoy | 0 | -9.99908 | -5.36 | -2.49 | -4.41601 | 157,955 |
CCOc1cccc2c1O[C@@]1(C)[C@@H](C(=O)Nc3ccc(Cl)cc3)[C@@H]2NC(=S)N1c1cccc(C)c1C | C02962753_decoy | MK14 | Decoy | 0 | -6.75087 | -4.63 | -1.05 | -3.364789 | 186,044 |
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C[NH+]3CCN(CCO)CC3)c2C(=O)Nc2ccc(Cl)cc2)C1 | C22635342_decoy | WEE1 | Decoy | 0 | -10.5256 | -8.5 | -2.21 | -10.091852 | 116,360 |
COc1ccc(Cl)cc1-c1nnc2sc(C(F)(F)F)nn12 | C15109325_decoy | MK14 | Decoy | 0 | -7.21674 | -4.34 | -0.91 | -3.117123 | 188,436 |
CC1=C(COc2ccccc2C(=O)N2CC=C(C3=c4ccccc4=[NH+]C3)CC2)[C@@H](C)ON1 | C64202231_decoy | MK14 | Decoy | 0 | -6.20153 | -6.04 | -3.1 | -3.540903 | 179,715 |
O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc2s1)NC[C@H]1CCCO1 | C00716530_decoy | WEE1 | Decoy | 0 | -11.5692 | -8.98 | -2.47 | -8.517691 | 114,959 |
CCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1cc(OC)c(OC)c(OC)c1)C2 | C01437536_decoy | MK14 | Decoy | 0 | -6.39528 | -4.88 | -3.48 | -3.086666 | 175,928 |
CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NC[C@H]2CCCO2)C(=O)C[C@@H](C)S3)CC1 | C35431873_decoy | MK14 | Decoy | 0 | -7.98344 | -5.75 | -4.54 | -4.167032 | 192,919 |
CCOc1ccc(C(=O)Nc2cc(NC(=O)c3cccc(N(C)C)c3)ccc2C)cc1OCC | CHEMBL187378_active | MK14 | Active | 1 | -9.72931 | -4.96 | -2.11 | -5.296989 | 157,686 |
CCCCn1c(CNC(c2ccccc2)c2ccccc2)nc2cc(S(N)(=O)=O)ccc21 | C58020263_decoy | MK14 | Decoy | 0 | -9.14631 | -4.66 | -1.49 | -4.373908 | 178,564 |
C[C@H](Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1)C(=O)N1CC(=O)Nc2ccccc21 | C18516755_decoy | MK14 | Decoy | 0 | -5.82803 | -5.37 | -3.83 | -3.418745 | 188,040 |
Cc1ccccc1NC1CCN(S(=O)(=O)N2CCCC[C@H]2C)CC1 | C58381713_decoy | MK14 | Decoy | 0 | -7.8133 | -4.57 | -3.22 | -3.018351 | 176,463 |
CCn1nc(C)c(C[NH2+]C[C@H](O)C[NH+]2CCC(C)CC2)c1C | C67122532_decoy | CXCR4 | Decoy | 0 | -7.94435 | -6.58 | -0.77 | -6.858644 | 83,179 |
CCCCCCOc1c(Cl)cc(C(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)cc1Cl | C39909565_decoy | MK14 | Decoy | 0 | -6.69633 | -4.72 | -4.79 | -3.922857 | 174,264 |
CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)n2N)cc1C | C24786954_decoy | MK14 | Decoy | 0 | -9.29471 | -7.19 | -2.2 | -9.912934 | 164,399 |
N#Cc1c(NC(=O)C[NH+]2CCC[C@H](O)C2)sc2c1CCCCC2 | C23991906_decoy | MK14 | Decoy | 0 | -8.53413 | -6.56 | -0.31 | -6.905522 | 175,140 |
C[NH+](CC1=CN=[NH+][C@@H]1c1ccc2c(c1)OCO2)C[C@@H]1C=c2cc(F)ccc2=[NH+]1 | C64103577_decoy | CXCR4 | Decoy | 0 | -8.58083 | -8.5 | -2.64 | -7.00464 | 83,778 |
O=C(COc1ccc(Cl)cc1Cl)NNC(=O)C1[C@H]2CCCC[C@@H]12 | C17863185_decoy | MK14 | Decoy | 0 | -9.01763 | -5.18 | -1.28 | -4.551615 | 178,291 |
COc1ccc2oc(C)c(C(=O)N[C@H](c3nc4ccccc4[nH]3)C(C)C)c2c1 | C59289338_decoy | MK14 | Decoy | 0 | -6.01341 | -5.13 | -3.31 | -3.329222 | 187,263 |
C=CCOc1ccccc1CN1C(=O)[C@]2(SC(NC(C)=O)=NN2C(C)=O)c2cc(Cl)ccc21 | C09871952_decoy | MK14 | Decoy | 0 | -6.95609 | -5.8 | -2.28 | -3.665035 | 192,880 |
CCn1c2ccccc2c2cc(/C=N/NC(=O)Cn3c(C)nc4ccccc43)ccc21 | C03183478_decoy | MK14 | Decoy | 0 | -7.43731 | -5.92 | -0.86 | -4.29925 | 189,886 |
CC(C)[C@]12CN3C[C@](C(C)C)(C[NH+](C1)[C@H]3c1ccc(F)cc1)C2O | C19325130_decoy | MK14 | Decoy | 0 | -5.51635 | -4.69 | -1.97 | -2.640736 | 192,226 |
Cc1sc2nc(CS[C@H](C)C(=O)NC[C@@H](c3cccc(F)c3)[NH+](C)C)[nH]c(=O)c2c1C | C32424824_decoy | MK14 | Decoy | 0 | -9.63307 | -7.51 | -1.37 | -7.304671 | 179,993 |
COC(=O)c1c(N[C@]2(C(F)(F)F)[NH+]=C(c3ccccc3)NC2=O)sc2c1CCCCC2 | C02863578_decoy | WEE1 | Decoy | 0 | -8.50297 | -9.45 | -1.96 | -8.239272 | 113,054 |
C[C@@H]1CCc2c(sc3ncnc(NC[C@H](O)c4ccccc4)c23)C1 | C03339596_decoy | MK14 | Decoy | 0 | -8.20349 | -5.16 | -1.37 | -3.678456 | 159,323 |
O=c1nc(-c2ccc(N3CCOCC3)[nH+]c2)[nH]c2sc3c(c12)CCCCC3 | C66606361_decoy | MK14 | Decoy | 0 | -8.47317 | -5.23 | -2.33 | -4.059353 | 166,917 |
Cc1ccc(C(=O)N2C[C@@H](C(=O)NCCc3cccs3)C3(CC[NH2+]CC3)C2)c(F)c1F | C39657469_decoy | MK14 | Decoy | 0 | -7.96823 | -1.78 | -5.15 | -3.032731 | 158,405 |
Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)[NH+](Cc3ccccc3)Cc3ccccc3Cl)c(=O)[nH]c2c1 | C06409954_decoy | MK14 | Decoy | 0 | -5.53189 | -5.23 | -1.69 | -3.757306 | 162,389 |
CC[NH+](CC)[C@@H](CNC(=O)c1ccc(Cl)cc1I)c1ccsc1 | C32666825_decoy | MK14 | Decoy | 0 | -10.5135 | -3.46 | -3.38 | -3.703442 | 166,967 |
ONC[C@H](c1ccc(Cc2ccccc2)cc1)N1CC[NH2+][C@H](c2ccccc2O)C1 | C39531027_decoy | MK14 | Decoy | 0 | -10.1155 | -5.68 | -2.06 | -5.054644 | 160,700 |
COc1ccc2cc3cc(C(=O)NC[C@@H]4CC[NH+](Cc5ccc(C)cc5)C4)sc3nc2c1Cl | C65330828_decoy | WEE1 | Decoy | 0 | -10.6667 | -8.92 | -2.11 | -8.125293 | 116,903 |
Cc1cc(Cl)cc2sc(N(CCC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12 | C38837742_decoy | MK14 | Decoy | 0 | -9.21537 | -4.57 | -2.64 | -4.204843 | 192,855 |
COc1ccc(C[NH2+]CC[C@]2(Cc3ccccc3Cl)CCOC(C)(C)C2)cc1 | C05297523_decoy | MK14 | Decoy | 0 | -7.35884 | -3.77 | -2.8 | -3.115157 | 167,229 |
CCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@H]3C=CC(=O)O3)CC[C@@]12O | C12657978_decoy | MK14 | Decoy | 0 | -8.47106 | -4.63 | -4.02 | -2.943897 | 171,832 |
CCOc1ccccc1[C@@H]1N=C(c2ccc(OC)cc2)C[C@@H](c2cccc(OCC)c2O)[NH2+]1 | C09542734_decoy | MK14 | Decoy | 0 | -6.29801 | -4.54 | -3.39 | -3.256963 | 189,530 |
COc1ccc(CCN2C(=O)/C(=C/c3c(NC[C@H](C)O)nc4c(C)cccn4c3=O)SC2=S)cc1 | C40007849_decoy | MK14 | Decoy | 0 | -7.01466 | -5.2 | -4.06 | -4.069114 | 183,912 |
C[NH+](CCCOc1cccc(C#N)c1)Cc1csc(Br)c1 | C42362185_decoy | CXCR4 | Decoy | 0 | -9.01302 | -7.51 | -1.81 | -7.302532 | 83,917 |
Cc1ccc2c(c1)=[NH+][C@@H](SC[C@@H]1N=C3C=CC=CN3[C@H]1Br)[NH+]=2 | C63668986_decoy | CXCR4 | Decoy | 0 | -8.60231 | -7.97 | -1.28 | -8.034861 | 83,620 |
COc1ccccc1N1CC[NH+](C[C@H]2C(=O)O[C@@H]3CC4=CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@@H]32)CC1 | C08917726_decoy | MK14 | Decoy | 0 | -8.08444 | -5.37 | -2.13 | -4.586693 | 190,577 |
O=S(=O)(c1ccccc1)N(C[C@H](O)C[NH+](Cc1ccccc1)Cc1ccccc1)c1cccc2ccccc12 | C01781247_decoy | WEE1 | Decoy | 0 | -7.71628 | -9.43 | -3.16 | -9.344255 | 116,504 |
CCC(=O)N1N/C(=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)C[C@H]1c1ccc(C(C)C)cc1 | C64789259_decoy | MK14 | Decoy | 0 | -7.05871 | -7.41 | -1.7 | -4.962451 | 183,269 |
CC1(C)CC(=O)C2=C(C1)N1CCc3ccccc3[C@H]1C/C2=N\NC(N)=S | C04026864_decoy | MK14 | Decoy | 0 | -7.77836 | -6.57 | -0.98 | -3.562205 | 159,459 |
O=[P@@]1(c2ccccc2O)N[NH+]2C[C@@H]3C=C(Br)C(c4ccccc4O)=C[C@@H]3C[C@H]2CO1 | C39467128_decoy | MK14 | Decoy | 0 | -8.50053 | -5.82 | -2.13 | -3.532819 | 165,402 |
Cc1cc(Br)ccc1NC(=O)COC(=O)C[C@@H]1Oc2ccccc2NC1=O | C24091838_decoy | MK14 | Decoy | 0 | -8.04859 | -7.85 | -2.64 | -9.312758 | 161,640 |
O=c1[nH][nH]c(=O)c2cc(/N=N/C(CCc3ccccc3)=N/Nc3nc4ccccc4s3)ccc12 | C04552128_decoy | MK14 | Decoy | 0 | -8.81099 | -7.02 | -2.03 | -5.223038 | 181,122 |
CSc1ccc([C@@H]2C(C#N)=C(N)N(c3sc4c(c3C#N)CCCCC4)C3=C2C(=O)CC(C)(C)C3)cc1 | C02188779_decoy | MK14 | Decoy | 0 | -7.91667 | -5.32 | -0.93 | -3.373962 | 175,080 |
O=C(NC[C@H]1CCCO1)c1cccc2c1N[C@H](c1cc(Br)ccc1O)[C@@H]1CC=C[C@@H]21 | C20696136_decoy | MK14 | Decoy | 0 | -6.64478 | -5.55 | -4.51 | -3.392492 | 172,187 |
C[C@H]1CCCCN1C(=O)C[NH+]1CCN(CC(=O)NC2CCCCCCC2)CC1 | C44740425_decoy | MK14 | Decoy | 0 | -7.20996 | -5.43 | -4.27 | -3.738813 | 158,253 |
CC[NH+](CC)C[C@@H]1[C@@H]([NH3+])c2c(C)cc(C)cc2OC1(C)C | C62188099_decoy | CXCR4 | Decoy | 0 | -8.38136 | -7.57 | -1.51 | -8.811985 | 83,224 |
O=S(=O)(/N=C1\[NH+]=c2ccccc2=[NH+][C@@H]1Nc1cccc(Cl)c1)c1cccc2nsnc12 | C38971339_decoy | MK14 | Decoy | 0 | -7.13682 | -5.2 | -1.56 | -3.314116 | 167,181 |
c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)nc1 | CHEMBL1089434_active | CXCR4 | Active | 1 | -10.5035 | -9.73 | -3.09 | -9.911845 | 82,623 |
COc1ccc(S(=O)(=O)/N=C2\[NH+]=c3ccccc3=[NH+][C@@H]2Nc2ccc(Cl)c(Cl)c2)cc1 | C38974688_decoy | MK14 | Decoy | 0 | -5.19629 | -5.23 | -1.29 | -2.878761 | 189,394 |
CN1CCc2cc([C@@H](CNC(=O)NCc3ccc(F)cc3)[NH+]3CCCC3)ccc21 | C35597219_decoy | MK14 | Decoy | 0 | -7.96016 | -5.51 | -2.83 | -4.101476 | 169,387 |
CCOCCOc1ccc([C@@]2(C)Nc3ccccc3C(=O)N2C)cc1 | C66128251_decoy | CXCR4 | Decoy | 0 | -7.02014 | -7.44 | -1.97 | -6.590363 | 84,429 |
Cc1ccc(CCNC(=O)[C@@H]2CN(C(=O)[C@@H](Oc3ccccc3)C(C)C)CC23CC[NH2+]CC3)c(C)c1 | C39667172_decoy | MK14 | Decoy | 0 | -6.3249 | -5.68 | -2.63 | -3.392203 | 189,506 |
COc1cc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3C[C@H]3C(=O)N(CC(C)C)CC(=O)N23)ccc1OC(C)C | C63140768_decoy | MK14 | Decoy | 0 | -5.85144 | -6.37 | -3.31 | -3.266085 | 166,813 |
O=C(CN1C(=O)COc2ccccc21)Nc1ccc(-c2nc3ccccc3s2)cc1 | C08267368_decoy | MK14 | Decoy | 0 | -7.62911 | -6.1 | -0.12 | -4.485435 | 189,922 |
CCC(=O)NCCC1=c2ccccc2=[NH+][C@H]1/C=C1\C(=O)N(c2ccc(C)cc2C)C(=O)N=C1[O-] | C38556126_decoy | MK14 | Decoy | 0 | -6.4283 | -7.48 | -0.7 | -4.520984 | 183,266 |
CC(C)NC(=O)CN1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1 | C53517903_decoy | MK14 | Decoy | 0 | -8.28714 | -6.86 | -3.53 | -7.561571 | 178,051 |
COc1ccc(S(=O)(=O)CCC(=O)N(CCC[NH+](C)C)c2nc3ccc([N+](=O)[O-])cc3s2)cc1 | C10028294_decoy | MK14 | Decoy | 0 | -8.17712 | -6.06 | -4.69 | -5.771295 | 181,379 |
CCCCSc1nc2n(n1)[C@@H](c1cccc(O)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2 | C41019547_decoy | MK14 | Decoy | 0 | -6.41687 | -5.35 | -1.12 | -3.295173 | 178,662 |
CCCCCOc1ccc([C@@H]2SCC(=O)Nc3c2c(O)nn3[C@H]2CCOC(C)(C)C2)cc1 | C09215898_decoy | MK14 | Decoy | 0 | -9.23922 | -6.82 | -3.29 | -5.913188 | 183,215 |
COc1cccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCC2=CCCCC2)c1 | C03670208_decoy | MK14 | Decoy | 0 | -6.53573 | -5.45 | -3.83 | -3.546699 | 189,979 |
COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(N2CC[NH+](C)CC2)cc1 | C06287956_decoy | WEE1 | Decoy | 0 | -10.2292 | -8.05 | -1.63 | -8.474191 | 111,659 |
Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C[NH+](C)Cc1ccc(-n2cccn2)cc1 | C11879978_decoy | CXCR4 | Decoy | 0 | -7.44313 | -8.39 | -0.64 | -6.039883 | 85,743 |
C[NH+](C)CCN(CCc1ccccc1)C(=O)NCc1ccc(N2CCCC2)[nH+]c1 | C45844885_decoy | MK14 | Decoy | 0 | -8.48322 | -6.07 | -2.45 | -3.988865 | 161,695 |
CCOc1ccc2ccccc2c1[C@@H](C[NH3+])N1CC[NH+](CC)CC1 | C32088333_decoy | CXCR4 | Decoy | 0 | -9.23662 | -8.39 | -0.85 | -9.65884 | 83,695 |
N#CC1=C(N)OC2=NN=C(c3ccccc3)[C@H]2[C@]12C(=O)N(Cc1cccc3ccccc13)c1ccccc12 | C09281664_decoy | MK14 | Decoy | 0 | -6.52644 | -5.53 | -1.45 | -3.138343 | 170,618 |
C[C@H](NCc1cc(Br)c2c(c1)OCCCO2)C(=O)NC(C)(C)C | C67502475_decoy | MK14 | Decoy | 0 | -7.79118 | -5.19 | -2.35 | -3.975199 | 193,420 |
CCOc1ccccc1Oc1c(C)oc2c(C[NH+]3C[C@H](C)C[C@H](C)C3)c(O)ccc2c1=O | C41583978_decoy | MK14 | Decoy | 0 | -6.00155 | -8.37 | -3.25 | -4.169401 | 162,757 |
C=CCOc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC(C)C)cc4)ccc32)c1 | C40529875_decoy | MK14 | Decoy | 0 | -6.98255 | -7.74 | -3.47 | -5.349311 | 180,609 |
CCOC(=O)C1=C(CN2CC[NH+](C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(SC)cc1 | C67286971_decoy | MK14 | Decoy | 0 | -7.91025 | -5.27 | -2.47 | -4.010845 | 189,770 |
CCC(C)(C)C1CCC(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1 | C12569135_decoy | MK14 | Decoy | 0 | -6.16902 | -5 | -1.51 | -3.278622 | 178,782 |
COc1cc2c(cc1OC)CN(C(=[NH2+])NC(C)(C)C)CC2 | C52036452_decoy | MK14 | Decoy | 0 | -7.66302 | -4.23 | -1.72 | -3.45885 | 158,702 |
O=C1N=NC=C(N/N=C/c2c(Cl)cccc2Cl)[C@@H]1Br | C38818718_decoy | MK14 | Decoy | 0 | -8.23353 | -7.19 | 0.29 | -10.614252 | 174,150 |
Cc1cc(C)c2[nH]c(CS[C@H]3NN[C@@H](COc4cc(C)c(Cl)c(C)c4)N3C)cc(=O)c2c1 | C63686579_decoy | MK14 | Decoy | 0 | -7.76995 | -3.83 | -2.44 | -3.201568 | 177,818 |
Cc1cccc2c1NC(=O)[C@H]2[NH2+][C@H](C)c1cccc(O)c1 | C40453703_decoy | MK14 | Decoy | 0 | -6.99899 | -1.38 | -1.72 | -2.103768 | 159,184 |
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