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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1cc(S(=O)(=O)NCC2(c3ccc(F)cc3)CCOCC2)c(Cl)cc1Cl | C49520942_decoy | MK14 | Decoy | 0 | -6.99539 | -4.88 | -3.55 | -3.230316 | 185,564 |
Cc1ccc(COc2ccc(Cl)cc2CN[C@H](C)[C@H](O)c2ccccc2)cc1 | C20875167_decoy | MK14 | Decoy | 0 | -8.04385 | -3.68 | -5.08 | -4.087337 | 166,096 |
C[C@H](c1ccccc1Cl)[NH+](C)Cc1cc(=O)n2ccsc2[nH+]1 | C53235316_decoy | CXCR4 | Decoy | 0 | -8.49491 | -7.48 | -1.37 | -7.564775 | 83,659 |
Cc1ccc(NC2=NN=C(c3ccc(CC(N)=O)s3)CS2)cc1 | C09884193_decoy | MK14 | Decoy | 0 | -8.83929 | -4.91 | -1.85 | -4.771649 | 190,480 |
CCc1[nH]c2ccccc2c1C(c1c(CC)[nH]c2ccccc12)[C@H]1CCCCC1=O | C01709026_decoy | MK14 | Decoy | 0 | -5.81847 | -5.42 | -3.78 | -3.289055 | 166,077 |
Cc1cc(Br)ccc1N1C(N)=C(C#N)[C@H](c2ccc3c(c2)OCO3)C2=C1CC(C)(C)CC2=O | C00707308_decoy | MK14 | Decoy | 0 | -6.05856 | -4.97 | -0.43 | -2.683539 | 172,725 |
CCC[NH+]1CCc2c(sc(NC(=O)CCSc3ccc(F)cc3)c2C(N)=O)C1 | C05192823_decoy | CXCR4 | Decoy | 0 | -10.6344 | -8.29 | -1.38 | -12.299562 | 84,238 |
NC(=O)[C@H]1Cc2ccccc2CN1CC(=O)NC1CCCCCCC1 | C60942651_decoy | MK14 | Decoy | 0 | -7.92776 | -6.8 | -1.86 | -9.749102 | 190,510 |
COC(=O)c1c(NC(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2c1CC[NH+](C(C)C)C2 | C09369224_decoy | MK14 | Decoy | 0 | -7.93065 | -5.46 | -0.61 | -3.699128 | 182,377 |
COc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1 | C65298098_decoy | MK14 | Decoy | 0 | -8.15318 | -5.64 | -0.83 | -4.502603 | 160,917 |
CCCCC1CCC(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)CC1 | C40038601_decoy | WEE1 | Decoy | 0 | -11.1105 | -8.19 | -2.76 | -9.349727 | 114,997 |
CCN1/C(=C\C=C\c2sc3ccc(OC)cc3[n+]2CC)Sc2cc(/C=C/c3ccc(OC)cc3)ccc21 | C39775535_decoy | MK14 | Decoy | 0 | -9.21394 | -4.71 | -1.88 | -4.181907 | 172,863 |
Oc1ccccc1N1CCN(C[C@@H](O)COC(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1 | C12561460_decoy | MK14 | Decoy | 0 | -8.05842 | -6.77 | -2.75 | -4.802158 | 177,749 |
COc1ccc(N2CC(=O)C([C@H]3[NH+]=c4ccc(C)cc4=[NH+]3)=C2N)cc1Cl | C63515063_decoy | CXCR4 | Decoy | 0 | -8.61707 | -7.42 | -1.75 | -6.478096 | 83,371 |
CNC(=O)C1CCN(c2cc(F)ccc2N)CC1 | C52120585_decoy | WEE1 | Decoy | 0 | -7.71064 | -7.86 | -1.89 | -6.49588 | 112,635 |
Cc1ccccc1CC(C)(C)NC(=O)Cc1ccc(S(N)(=O)=O)cc1 | C67299712_decoy | MK14 | Decoy | 0 | -7.95708 | -5.74 | -2.07 | -5.3633 | 166,221 |
O=C(NNC(=O)[C@@H]1CCCO1)c1ccc(Cl)cc1I | C32261955_decoy | MK14 | Decoy | 0 | -8.44037 | -4.23 | -2.09 | -3.577401 | 193,383 |
COc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N([C@H](C)c2ccccc2)C3)c1OC | C04461363_decoy | MK14 | Decoy | 0 | -5.07925 | -6.1 | -1.87 | -3.089858 | 184,373 |
Nc1nc(-c2cccs2)cn1/N=C/c1ccc(Cl)cc1Cl | C00254989_decoy | MK14 | Decoy | 0 | -8.73569 | -4.89 | -0.11 | -3.787222 | 159,338 |
COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)c3ccc(C)cc3)o2)[NH+]2CCCCCC2)cc1 | C40322866_decoy | MK14 | Decoy | 0 | -8.1701 | -5.29 | -2.49 | -4.344522 | 190,203 |
COC(=O)c1ccc([C@@H]2N=C(c3ccc4c(c3)OCO4)C[C@H](c3ccccc3O)[NH2+]2)cc1 | C12139792_decoy | MK14 | Decoy | 0 | -7.35935 | -5.71 | -1.26 | -3.511174 | 165,354 |
O=C([O-])c1ccccc1C(=O)NCCCCSC1=[NH+]N=C2c3ccccc3N[C@H]2N1C[C@@H]1CCCO1 | C13113440_decoy | MK14 | Decoy | 0 | -8.83723 | -6.2 | -4.23 | -5.427643 | 180,095 |
C[C@@H]1C[C@@H](NC(=O)N2CCC(NC(=O)CC3CCCC3)CC2)c2ccccc21 | C66978290_decoy | MK14 | Decoy | 0 | -6.78452 | -4.8 | -4.3 | -3.265978 | 177,718 |
C=CCOc1ccc([C@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCO)cc1OCC | C39914015_decoy | MK14 | Decoy | 0 | -5.96446 | -5.71 | -0.35 | -3.634013 | 180,112 |
C[C@@H](Oc1cccc2cccnc12)C(=O)NNC(=S)NC(=O)c1cc2ccccc2oc1=O | C03669166_decoy | MK14 | Decoy | 0 | -7.25525 | -7.54 | -1.28 | -4.320033 | 181,795 |
COc1ccc(-c2cc(CN3C(=O)N[C@@]4(CCCc5ccccc54)C3=O)on2)cc1 | C10498266_decoy | MK14 | Decoy | 0 | -7.37091 | -6.86 | -1.18 | -4.279704 | 184,388 |
c1ccc(Nc2nc(CS[C@@H]3NN=C(C4=c5ccccc5=[NH+]C4)N3C[C@@H]3CCCO3)cs2)cc1 | C38796717_decoy | MK14 | Decoy | 0 | -9.97749 | -5.61 | -1.66 | -5.583497 | 173,102 |
CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Cl)cc(OC)c2O)N3)C1 | C08919857_decoy | MK14 | Decoy | 0 | -7.31898 | -5.09 | -1.88 | -3.275856 | 176,280 |
C=C1C[C@]23CC[C@@H]4[C@](C)(CCC[C@]4(C)C(=O)OC)[C@H]2CC[C@@]1(O)C3 | C02561272_decoy | MK14 | Decoy | 0 | -8.16503 | -4.46 | -2.67 | -2.58716 | 158,761 |
Oc1c(Cl)cc(Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1 | C00710875_decoy | MK14 | Decoy | 0 | -7.0913 | -5.17 | -1.15 | -3.309102 | 185,467 |
Cc1ccc(NC(=O)CCC(=O)NNC(=O)[C@H](C)c2ccc(CC(C)C)cc2)c(C)c1 | C66199252_decoy | MK14 | Decoy | 0 | -8.12794 | -4.67 | -2.18 | -3.899999 | 178,571 |
COc1cc2nc(C[NH2+][C@@H](C)c3ccccc3C)[nH]c(=O)c2cc1OC | C33040106_decoy | MK14 | Decoy | 0 | -5.97227 | -5.35 | -1.5 | -4.506382 | 188,881 |
O=C(CSc1nnc(-c2ccc(F)cc2)n1CC[NH+]1CCOCC1)Nc1ccc2[nH]c(=O)[nH]c2c1 | C09477320_decoy | CXCR4 | Decoy | 0 | -10.2844 | -8.18 | -1.18 | -8.023064 | 84,195 |
O=C1[C@H]2[C@@H](C(=O)N1c1ccc3ccccc3c1)[C@@]1(C(=O)Nc3ccccc31)[NH+]1CCC[C@@H]21 | C16010115_decoy | MK14 | Decoy | 0 | -6.38114 | -6.65 | -3.17 | -2.714628 | 166,887 |
O=C(CSc1ncnc2scc(-c3ccc(F)cc3)c12)NNC(=O)c1ccc(F)cc1 | C21120426_decoy | WEE1 | Decoy | 0 | -8.39541 | -9.02 | -2.52 | -8.363137 | 115,175 |
Cc1ccc(CNC(=O)C2CCN([C@@H]3[NH+]=c4ccc(Br)cc4=[NH+]3)CC2)o1 | C63695670_decoy | CXCR4 | Decoy | 0 | -7.8619 | -8.24 | -1.17 | -6.620232 | 85,216 |
CS(=O)(=O)Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1 | C29621991_decoy | MK14 | Decoy | 0 | -6.58294 | -4.87 | -2.07 | -3.990372 | 190,798 |
NS(=O)(=O)c1cccc(N[C@H]2CCc3ccccc3C2)c1 | C37201061_decoy | WEE1 | Decoy | 0 | -8.44802 | -5.62 | -3.26 | -3.460288 | 115,624 |
C[C@@H]1[NH+]=c2ccccc2=C1C(=O)[C@H](C)S[C@@H]1NN=C(c2cc[nH+]cc2)N1C1CC1 | C39776992_decoy | CXCR4 | Decoy | 0 | -8.55234 | -8.73 | -3.33 | -8.388272 | 85,656 |
Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1O | C21006280_decoy | MK14 | Decoy | 0 | -8.75012 | -5.3 | -5.91 | -4.676524 | 186,789 |
Cc1c(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)[nH]c2c1C(=O)CCC2 | C28198877_decoy | MK14 | Decoy | 0 | -7.02287 | -5.12 | -4.93 | -4.129653 | 160,493 |
CC(C)(C)c1ccc(-c2noc(C[NH+]3CCC[C@@H](C(=O)NCCCSc4ccc(Cl)cc4)C3)n2)cc1 | C38903647_decoy | MK14 | Decoy | 0 | -9.6533 | -5.72 | -3.04 | -5.28365 | 162,501 |
CC(C)(C)c1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 | C12781442_decoy | WEE1 | Decoy | 0 | -9.25736 | -10.01 | -1.44 | -16.127351 | 112,963 |
C[C@@H]1C[NH+](C)[C@@H](C)C[C@@]1(O)C#CCOc1c(Br)cc(Br)cc1Br | C39774299_decoy | MK14 | Decoy | 0 | -9.59141 | -4.32 | -2.04 | -3.452045 | 172,701 |
CC(=C/c1ccccc1)/C=N/NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 | C01830552_decoy | MK14 | Decoy | 0 | -8.45307 | -5.58 | -3.22 | -4.631679 | 184,910 |
COC[C@H]1CCC[NH+]1C[C@H]1C[NH+]2CC[C@@H]1C[C@@H]2CNC(=S)NCCN1CCOCC1 | C43527636_decoy | MK14 | Decoy | 0 | -9.20854 | -4.92 | -2.79 | -3.600736 | 163,202 |
Cc1nn2c(nc(NCCCc3cn[nH]c3C)c3ccccc32)c1Cl | C24204913_decoy | MK14 | Decoy | 0 | -6.50976 | -6.38 | -0.83 | -4.074679 | 187,047 |
O=[N+]([O-])c1cccc([C@@H]2[NH2+]C[C@@H](c3ccccc3Cl)c3c2[nH]c2ccccc32)c1 | C02647884_decoy | MK14 | Decoy | 0 | -5.62175 | -5.19 | -2.34 | -2.815751 | 169,230 |
NS(=O)(=O)c1cnc(N2CCO[C@@H](c3ccc(Cl)c(Cl)c3)C2)s1 | C66815574_decoy | MK14 | Decoy | 0 | -9.5218 | -4.2 | -2.78 | -3.41719 | 173,765 |
CC(C)Oc1ccc2ccccc2c1C[NH2+]CCSc1nnnn1-c1ccccc1 | C40721918_decoy | MK14 | Decoy | 0 | -6.87917 | -5.73 | -1.57 | -4.622787 | 187,806 |
C[C@H](Sc1ncnc2sccc12)C(=O)Nc1cc(Cl)cc(Cl)c1 | C05938214_decoy | MK14 | Decoy | 0 | -8.17426 | -4.37 | -1.82 | -3.466975 | 176,327 |
CC(C)(C)C(=O)N1CCCc2cc([C@@H](O)C[NH+]3CCC(O)(c4cccnc4)CC3)ccc21 | C19081428_decoy | MK14 | Decoy | 0 | -6.47435 | -6.37 | -2.61 | -3.720855 | 161,727 |
COc1cc([C@@H]2C3=C(c4cc(Cl)c(C)cc4O)N=N[C@@H]3C(=O)N2CCCO)ccc1O | C09243044_decoy2 | MK14 | Decoy | 0 | -8.06087 | -4.41 | null | -4.22026 | 162,220 |
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CS[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1c1ccc(Cl)cc1 | C39946180_decoy | WEE1 | Decoy | 0 | -9.50511 | -8.12 | -2.82 | -7.809477 | 115,848 |
O=C(N[C@@H]1CS(=O)(=O)C[C@H]1Cl)Oc1ccc2ccccc2c1 | C40169279_decoy | MK14 | Decoy | 0 | -7.90732 | -7.82 | -1.09 | -11.867795 | 177,355 |
CCN(CC)C(=O)CSc1nc(N2CC[NH+](CC(=O)N(CC)CC)CC2)c2c3c(sc2n1)CCC3 | C34757788_decoy | MK14 | Decoy | 0 | -8.41989 | -4.38 | -2.94 | -3.973381 | 181,433 |
[NH3+][C@H](COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)CC1=c2ccccc2=[NH+]C1 | C52566184_decoy | MK14 | Decoy | 0 | -8.28671 | -6.44 | -1.81 | -4.430718 | 159,789 |
Cc1cc(CN(C)Cc2c(C(=O)N3CCCCCCC3)nc3sccn23)on1 | C20598472_decoy | MK14 | Decoy | 0 | -6.33435 | -4.9 | -2.35 | -3.270114 | 174,537 |
O=C(NNC(=O)c1ccccc1O)c1ccc(-c2nc3ccccc3s2)s1 | C07785034_decoy | WEE1 | Decoy | 0 | -8.74303 | -8.71 | -0.53 | -7.878884 | 114,758 |
Cc1c(NC(=O)CCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)c(=O)n(-c2ccccc2)n1C | C23441530_decoy | MK14 | Decoy | 0 | -8.06224 | -6.2 | -3.24 | -4.408312 | 161,644 |
O=C(N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1)C(=O)Nc1nnc(-c2ccccc2)s1 | C02542765_decoy | MK14 | Decoy | 0 | -6.8125 | -5.65 | -1.5 | -4.087544 | 176,072 |
Cc1ccc(-c2nnc(S[C@H](C)C(=O)NCC(=O)Nc3ccc(F)c(F)c3F)n2C)cc1 | C10264561_decoy | MK14 | Decoy | 0 | -8.63385 | -6.08 | -1.34 | -5.732967 | 178,479 |
C=CCOc1cccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(Br)cc4)ccc32)c1 | C38684517_decoy | WEE1 | Decoy | 0 | -8.83269 | -8.74 | -1.43 | -8.090905 | 116,834 |
Nc1c2c(-c3cccs3)nc(N3CCN(c4cccc[nH+]4)CC3)nc2nn1-c1ccccc1 | C37360103_decoy | MK14 | Decoy | 0 | -6.559 | -6.14 | -2.4 | -3.770493 | 176,885 |
COc1cccc2c1[C@@H](c1ccc3c(c1O)C(=O)C[C@H](C)[C@H]3O)OC2=O | C36374949_decoy | MK14 | Decoy | 0 | -6.86814 | -6.16 | -1.61 | -2.978556 | 170,391 |
O=C(Nc1nc(-c2cccs2)cs1)c1nn(-c2ccccc2)c(=O)c2ccccc12 | C20836252_decoy | MK14 | Decoy | 0 | -7.67098 | -6.41 | -2.45 | -5.093083 | 189,941 |
S=C(N/N=C/c1ccc(Cl)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2 | C05030430_decoy | MK14 | Decoy | 0 | -8.86456 | -5.17 | -3.54 | -4.844316 | 167,123 |
N#CC1=C(N)n2c(s/c(=C/c3ccccc3F)c2=O)=C(C(N)=O)[C@@H]1c1ccccc1F | C00989360_decoy | MK14 | Decoy | 0 | -6.3408 | -5.73 | -1.27 | -3.582288 | 158,042 |
COc1ccc([C@H]2[C@@H]3[NH+]=c4ccc(OC)cc4=C3CCN2C(=O)Nc2cc(Cl)ccc2OC)cc1 | C63572995_decoy | MK14 | Decoy | 0 | -7.31833 | -5.51 | -2.29 | -3.716123 | 175,716 |
C[NH+](C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)Cc3cccs3)CC2)C1=O | C12203197_decoy | MK14 | Decoy | 0 | -8.20275 | -4.81 | -3.52 | -3.90779 | 188,582 |
CCC(C)(C)NC(=O)[C@H](C)Oc1ccc(Br)cc1C[NH3+] | C20483311_decoy | MK14 | Decoy | 0 | -6.58312 | -4.21 | -1.69 | -2.948953 | 166,123 |
O=C(NCc1ccc(F)c(Cl)c1)C1CC[NH+](Cc2nnc(-c3cccs3)o2)CC1 | C41272522_decoy | MK14 | Decoy | 0 | -7.95101 | -5.3 | -2.78 | -3.779171 | 158,304 |
O=C(N/N=C/c1ccc(Cl)cc1Cl)[C@@H]1C=C(c2ccccc2OCc2ccccc2Cl)N=N1 | C39923124_decoy | MK14 | Decoy | 0 | -9.39153 | -5.11 | -1.61 | -4.273444 | 184,899 |
CC1CC[NH+](c2ccc([C@@H]3NO[C@@H](C(=O)N4CCN(C(=O)[C@@H]5C=c6ccccc6=[NH+]5)CC4)N3)cc2)CC1 | C64519991_decoy | MK14 | Decoy | 0 | -9.78228 | -6.37 | -1.29 | -5.426755 | 163,170 |
C[C@H]1CCc2c(sc3nc(S[C@@H](C)C(=O)Nc4ccccc4OC(F)F)nc(N)c23)C1 | C45485110_decoy | MK14 | Decoy | 0 | -7.21973 | -5.67 | -0.99 | -3.618477 | 187,762 |
COc1ccc(/N=C/c2c(Br)ccc(Br)c2O)c([N+](=O)[O-])c1 | C15225468_decoy | MK14 | Decoy | 0 | -8.11966 | -4.7 | -3.07 | -3.891487 | 189,962 |
Cc1cccc(C(=O)N(C)CCC2=NO[C@@H]([C@@H]3C=c4cc(Cl)ccc4=[NH+]3)N2)c1 | C64678889_decoy | MK14 | Decoy | 0 | -8.91458 | -7.35 | -1.53 | -5.033322 | 191,010 |
N#C/C(=C1/SC=C(c2cccs2)N1c1ccccc1)c1nnc2n1CCCCC2 | C03184077_decoy | MK14 | Decoy | 0 | -7.59655 | -4.75 | -3.63 | -3.159709 | 192,126 |
O=S(=O)(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1c(Cl)cccc1Cl | C09223662_decoy | MK14 | Decoy | 0 | -7.60942 | -4.91 | -2.5 | -4.063635 | 173,275 |
CSc1ccc([C@@H]2C(C#N)=C(N)OC3=c4ccccc4=[NH+]C(=O)[C@@H]32)cc1 | C39919345_decoy | MK14 | Decoy | 0 | -6.68563 | -4.76 | -0.73 | -2.609699 | 161,346 |
COc1ccc(CCNC(=O)[C@H](C(C)C)N2C(=O)N3CCC4=c5ccccc5=[NH+][C@H]4[C@@]3(C)C2=O)cc1OC | C63375103_decoy | MK14 | Decoy | 0 | -6.72591 | -5.58 | -4.8 | -3.785408 | 181,571 |
NC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@]1(Cc2cccs2)CCC(=O)N1 | C12217895_decoy | MK14 | Decoy | 0 | -6.718 | -5.84 | -0.83 | -3.855371 | 159,533 |
Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3[C@H]3[NH+]=NC(=S)NC3=O)c3ccccc3C2=O)cc1C | C40051557_decoy | MK14 | Decoy | 0 | -5.54109 | -6.39 | -3.77 | -3.08854 | 176,867 |
NC(=O)C[NH+]1CCC[C@@H](NCc2cc(Br)cs2)C1 | C67501913_decoy | MK14 | Decoy | 0 | -8.09761 | -3.6 | -0.11 | -3.311911 | 159,721 |
COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2 | C09128877_decoy | MK14 | Decoy | 0 | -6.22071 | -5.97 | -1.53 | -3.383974 | 175,513 |
COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cc(C)c(C)cc1O | C02891196_decoy | WEE1 | Decoy | 0 | -7.30166 | -8.76 | -2.61 | -7.444257 | 113,407 |
CC1=C(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(O)cc2)NC(=S)N1 | C59385110_decoy | MK14 | Decoy | 0 | -6.86312 | -5.1 | -0.65 | -4.110691 | 176,670 |
CC[C@H]1CCCN(C(=O)C2(/C(N)=N/O)CCCCCC2)C1 | C44785352_decoy | MK14 | Decoy | 0 | -6.6 | -4.45 | -1.93 | -3.050233 | 159,147 |
CCC[NH+](Cc1sccc1C)Cc1c(CC)nn(-c2ccccc2)c1N1CC[NH+](CC)CC1 | C34836891_decoy | MK14 | Decoy | 0 | -7.61678 | -4.02 | -2.06 | -3.584475 | 167,332 |
CC(C)[C@H](Cn1cc[nH+]c1)NC(=O)C[NH+]1CCCN(C)CC1 | C65372441_decoy | CXCR4 | Decoy | 0 | -8.33952 | -6.34 | -0.87 | -7.803689 | 84,783 |
O=C(C[NH+]1CCC[C@@H](O)C1)NC1(c2ccc3c(c2)OCCO3)CCCC1 | C53778480_decoy | MK14 | Decoy | 0 | -8.31251 | -8.18 | -3.37 | -8.153716 | 168,394 |
CCCN(C(=O)COC(=O)c1cc(CC)c(C)s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C13022485_decoy | MK14 | Decoy | 0 | -8.23982 | -5.03 | -4.42 | -4.159821 | 185,003 |
O=C(CCC1CCCCC1)NNC(=O)[C@@H]1CCCC[C@@H]1C(F)(F)F | C66555447_decoy | MK14 | Decoy | 0 | -6.72564 | -4.58 | -3.95 | -2.978492 | 165,819 |
O[C@@H](Cn1c([C@@H](Sc2ccccc2)c2ccccc2)nc2ccccc21)C[NH+]1CCCCC1 | C27697371_decoy | MK14 | Decoy | 0 | -10.5111 | -5.53 | -3.31 | -4.791254 | 160,038 |
O=C1[C@@H]2[C@@H](C(=O)N1CCOc1ccccc1)[C@@](CO)(C(=O)[O-])[NH2+][C@H]2c1ccc(/C=C/c2ccccc2)cc1 | C33657485_decoy | MK14 | Decoy | 0 | -8.53329 | -5.76 | -2.34 | -4.857184 | 192,008 |
Cc1ccc(OCC(=O)NC[C@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)cc1 | C27742134_decoy | MK14 | Decoy | 0 | -6.28426 | -5.65 | -1.98 | -3.7204 | 164,791 |
C[C@H]1C[C@H](C)C[NH+]([C@@H](c2ccc(F)cc2)c2sc3ncnn3c2[O-])C1 | C22609679_decoy | MK14 | Decoy | 0 | -5.51098 | -4.45 | -3.3 | -2.635661 | 188,697 |
C[C@@H]1C[NH+](Cc2c(O)ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)c(C(F)(F)F)oc23)C[C@@H](C)O1 | C04290049_decoy | MK14 | Decoy | 0 | -9.20952 | -5.69 | -1.54 | -5.255399 | 170,723 |
Cc1cc([N-]S(=O)(=O)CC[NH3+])n(C)n1 | C37116318_decoy | CXCR4 | Decoy | 0 | -5.73525 | -5.81 | -0.84 | -2.64032 | 85,450 |
C[C@@H]1CCc2c(sc3ncn(C[C@@H](O)COCc4ccccc4)c(=O)c23)C1 | C40050640_decoy | MK14 | Decoy | 0 | -7.4825 | -5.74 | -1.17 | -4.516851 | 173,843 |
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