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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
CCCCCOc1c(Br)cc(CBr)cc1OC | C36815533_decoy | MK14 | Decoy | 0 | -8.10819 | -5.56 | -1.98 | -10.824262 | 174,699 |
CCOC(=O)C1=C(COC(=O)CN2C(=O)N[C@]3(CCCC[C@@H]3C)C2=O)NC(=O)N[C@@H]1c1ccccc1 | C39578728_decoy | MK14 | Decoy | 0 | -6.01265 | -6.31 | -3.93 | -4.08885 | 166,408 |
CCOc1ccccc1/C=N/Nc1nc(Nc2ccccc2)[n-]/c(=N/c2ccccc2)n1 | C08872368_decoy | MK14 | Decoy | 0 | -8.88426 | -7.05 | -1.68 | -5.289846 | 186,267 |
CCCCCCC(=O)N1C[C@@H](C(=O)NC[C@H](C)Oc2ccc(C)cc2)C2(CC[NH2+]CC2)C1 | C39666155_decoy | WEE1 | Decoy | 0 | -7.58907 | -6.61 | -4.5 | -4.079457 | 115,735 |
Cc1cccc(S(=O)(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)N2CC=C(c3ccccc3)CC2)c1 | C63817338_decoy | MK14 | Decoy | 0 | -7.31812 | -7.68 | -2.91 | -4.26772 | 176,221 |
CCNC(=O)CNC(=O)CCC1=c2cc(F)ccc2=[NH+][C@@H]1c1ccc(F)cc1 | C64704955_decoy | MK14 | Decoy | 0 | -7.59502 | -7.2 | -0.95 | -13.930186 | 169,413 |
[O-]c1csc(C2CCC2)[nH+]1 | C44118916_decoy | MK14 | Decoy | 0 | -5.78811 | -4.7 | -0.11 | -2.485261 | 170,260 |
Nn1c(N/N=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1 | C20528250_decoy | MK14 | Decoy | 0 | -9.13604 | -5.9 | -4.2 | -5.411106 | 167,436 |
Cc1ccc(Cl)c(C(=O)N2C[C@H](C(=O)N[C@H](C)Cc3ccccc3F)C3(CC[NH2+]CC3)C2)c1F | C39687008_decoy | MK14 | Decoy | 0 | -7.11963 | -5.8 | -3.23 | -3.699362 | 179,008 |
CC(=O)c1c(C)[nH]c(C(=O)CSc2nc(N)c3c4c(sc3n2)CCCC4)c1C | C06108691_decoy | MK14 | Decoy | 0 | -10.2499 | -4.94 | -1.91 | -5.03634 | 165,429 |
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=N/NC(N)=O)CC[C@@H]32)C1 | C12655851_decoy | MK14 | Decoy | 0 | -7.10141 | -5.02 | -2.21 | -3.048456 | 176,986 |
Cc1nc2oc3ccccc3c(=O)c2c(=O)n1CCc1ccccc1 | C02438180_decoy | MK14 | Decoy | 0 | -7.5676 | -5.79 | -2.16 | -3.972927 | 174,829 |
CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)n1nnc2ccccc21 | C32599819_decoy | MK14 | Decoy | 0 | -8.3122 | -6.29 | -3.09 | -4.410661 | 181,093 |
C[C@H](NC(=O)[C@H](CC1=c2ccccc2=[NH+]C1)NC(=O)[C@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C)c1ccccc1 | C63384379_decoy | MK14 | Decoy | 0 | -7.65896 | -5.93 | -4.05 | -4.099956 | 162,869 |
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 | C19097053_decoy | MK14 | Decoy | 0 | -7.74542 | -6.39 | -1.68 | -4.537292 | 192,988 |
NC(=O)CC1CCN(C(=O)[C@H]2CCCC[C@@H]2C(=O)[O-])CC1 | C37835134_decoy | WEE1 | Decoy | 0 | -6.53532 | -4.24 | -5.38 | -3.39097 | 112,520 |
NC(=S)N/N=C/c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc2ccccc12 | C02542703_decoy | MK14 | Decoy | 0 | -10.5997 | -4.66 | -1.52 | -4.444902 | 176,298 |
CC(C)c1ccc(/C=C/C(=O)NNC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1 | C03110131_decoy | MK14 | Decoy | 0 | -6.43431 | -5.15 | -1.25 | -3.339852 | 188,222 |
CCc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](CCSC)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 | C08789979_decoy | MK14 | Decoy | 0 | -8.10234 | -4.38 | -1.53 | -3.723454 | 179,974 |
C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccc(C)s1 | C04651698_decoy | MK14 | Decoy | 0 | -8.32805 | -4.85 | -1.6 | -3.977179 | 180,974 |
C[NH+](C)[C@H](CNC(=O)Nc1ccc(F)cc1Br)c1ccco1 | C48451590_decoy | MK14 | Decoy | 0 | -7.41395 | -6.96 | -0.69 | -6.415893 | 176,806 |
CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)c(OC)c3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213 | C03624828_decoy | MK14 | Decoy | 0 | -6.55716 | -5.55 | -3.63 | -3.359793 | 179,174 |
Cc1ccc(S(=O)(=O)N(c2ccc(C)c(F)c2)C2CC[NH+](Cc3ccccc3O)CC2)cc1 | C34684007_decoy | WEE1 | Decoy | 0 | -8.76509 | -5.58 | -2.19 | -5.504133 | 112,022 |
CC(C)=C[C@H]1[C@@H](C(=O)Nc2cc3c(cc2Br)OCCO3)C1(C)C | C23039952_decoy | MK14 | Decoy | 0 | -6.88928 | -4.7 | -2.23 | -3.104304 | 176,348 |
C[C@@H](NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1CCC(=O)[O-])c1cccs1 | C13177229_decoy | MK14 | Decoy | 0 | -7.54869 | -6.17 | -2.34 | -4.168185 | 179,030 |
COc1ccc(Br)cc1/C=C1/Oc2c(ccc(O)c2C[NH+]2C[C@H](C)C[C@@H](C)C2)C1=O | C41583761_decoy | MK14 | Decoy | 0 | -9.82899 | -5.28 | -1.51 | -4.979433 | 172,712 |
Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@H](C)Cl | C20203726_decoy | MK14 | Decoy | 0 | -8.36939 | -5.04 | -3.61 | -3.789914 | 185,268 |
COc1cc(/C=C/C(=O)Nc2ccc(F)c(F)c2)cc(OC)c1OC | C06377739_decoy | CXCR4 | Decoy | 0 | -8.69918 | -8.86 | -1.85 | -7.411611 | 84,393 |
CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(/C=C(\[O-])NC(C)C)N2[C@H]1c1ccc(C)cc1 | C36063053_decoy | WEE1 | Decoy | 0 | -6.31483 | -4.62 | -3.42 | -4.115745 | 116,490 |
O=C1C[C@H](c2noc(-c3ccc4cc[nH]c4c3)n2)CN1Cc1ccc(C(F)(F)F)cc1 | C44429349_decoy | MK14 | Decoy | 0 | -7.00539 | -8.74 | -1.77 | -5.51094 | 174,766 |
COc1cc(/C=C2\Oc3ccc(Cl)cc3C2=O)ccc1OC(=O)c1oc2cc(C)cc(C)c2c1C | C40128516_decoy | MK14 | Decoy | 0 | -8.68967 | -6.31 | -2.05 | -5.005075 | 170,364 |
COc1ccc([C@H]2Nc3ccc(OCCOc4ccccc4)cc3[C@H]3C=CC[C@H]32)cc1 | C13635909_decoy | MK14 | Decoy | 0 | -8.85085 | -5.1 | -2.1 | -3.956181 | 189,633 |
CC[C@H](C)NC(=O)c1ccc(NC(=O)N2CC[C@@H]([NH+]3CCCC3)C2)cc1 | C66160781_decoy | WEE1 | Decoy | 0 | -8.17998 | -9.23 | -1.14 | -7.754397 | 112,243 |
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCN(c4nc5ccccc5s4)CC3)cc12 | C06322040_decoy | MK14 | Decoy | 0 | -8.07445 | -5.79 | -5.86 | -4.705648 | 176,192 |
COc1ccccc1C[NH2+]Cc1c(C(=O)[O-])n(Cc2ccc(F)cc2Cl)c2cc(C)ccc12 | C09275056_decoy | MK14 | Decoy | 0 | -5.06933 | -5.48 | -3.71 | -3.356925 | 178,271 |
COc1ccc(C)cc1NC(=O)[C@H](Sc1nc(N)c2c(C)c(C)sc2n1)c1ccccc1 | C46581097_decoy | MK14 | Decoy | 0 | -5.86869 | -5.86 | -3.32 | -3.808469 | 187,764 |
Cc1ccc([C@H](C)NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cc1C | C28714836_decoy | MK14 | Decoy | 0 | -7.74798 | -4.14 | -4.9 | -3.691067 | 190,452 |
Cc1ccc(S(=O)(=O)N[C@H](C(=O)NC[C@@H]2COc3ccccc3O2)C(C)C)cc1 | C08938949_decoy | MK14 | Decoy | 0 | -7.93238 | -7.06 | -1.91 | -4.616628 | 161,629 |
O=C(c1cccnc1)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccc(Cl)cc12 | C16011431_decoy | MK14 | Decoy | 0 | -8.0996 | -5.02 | -2.35 | -3.497813 | 160,349 |
CCOC(=O)[C@@H]1[C@@H]2NC(=S)N(c3ccc(F)cc3)[C@@]1(C)Oc1c(OC)cccc12 | C04598540_decoy | MK14 | Decoy | 0 | -5.96438 | -4.79 | -1.43 | -2.885729 | 172,022 |
COc1ccc(CC[C@@]2(C)NC(=O)N(CC(=O)N[C@@H](c3cccs3)C(C)C)C2=O)cc1 | C24788179_decoy | MK14 | Decoy | 0 | -7.4566 | -4.95 | -3.03 | -4.911441 | 191,497 |
Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1NC(N)=Nc2nc3ccccc3n21 | C07126787_decoy | MK14 | Decoy | 0 | -6.43817 | -7.26 | -1.36 | -3.782603 | 166,488 |
CC(C)[NH+]1CCN(S(=O)(=O)c2c(Br)cc(N)cc2Br)CC1 | C36170546_decoy | MK14 | Decoy | 0 | -8.7808 | -3.9 | -1.66 | -3.352897 | 173,328 |
C[C@@H]1CN(C(=O)c2nc3ccc(Cl)cn3c2C[NH2+]C(C2CC2)C2CC2)C[C@H](C)O1 | C12302454_decoy | MK14 | Decoy | 0 | -6.0866 | -4.85 | -3.97 | -3.174887 | 160,980 |
Cc1c(C(=O)NNC(=O)N[C@H](C)c2cccc(Br)c2)oc2ccccc12 | C32795224_decoy | WEE1 | Decoy | 0 | -8.26568 | -9.72 | -1.84 | -8.152777 | 115,279 |
COc1cccc(CN2C(=O)c3cc4sccc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)c1OC | C21809784_decoy | MK14 | Decoy | 0 | -7.4426 | -4.61 | -2.2 | -3.570732 | 184,744 |
Nc1cc(N)cc(-c2nnnn2-c2ccc(Br)cc2)c1 | C42027150_decoy | WEE1 | Decoy | 0 | -7.23782 | -8.23 | -1.45 | -6.681339 | 112,725 |
Cc1nc(C[NH2+][C@@H](C)CN2CC[NH+](C)CC2)nc2c1CCCC2 | C65422681_decoy | CXCR4 | Decoy | 0 | -8.28339 | -8.7 | -1.54 | -9.017873 | 85,031 |
C[C@H](OC(=O)c1ccc(-c2ccccc2)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCC2 | C58152947_decoy | MK14 | Decoy | 0 | -8.26466 | -5.31 | -3.81 | -4.470073 | 178,565 |
C[C@H](c1cccc(O)c1)N(C)C(=O)N[C@H](C)c1cccc(S(N)(=O)=O)c1 | C67610153_decoy | MK14 | Decoy | 0 | -6.55687 | -5.65 | -1.97 | -3.393694 | 182,471 |
Cc1ccc2c(c1)=[NH+]C(=O)[C@@H]([C@@H]([C@@H]1N=NNN1C(C)(C)C)[NH+](Cc1ccco1)Cc1cccs1)C=2 | C39710684_decoy | MK14 | Decoy | 0 | -6.86923 | -4.4 | -3.51 | -3.339778 | 163,138 |
O=C(C[C@@H]1CCC(=O)N1)NCc1ccc2c(c1)=C1CCCCCC[C@@H]1[NH+]=2 | C64110489_decoy | MK14 | Decoy | 0 | -7.40638 | -6.03 | -1.9 | -4.55312 | 175,216 |
Cc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)[NH+](Cc3cccs3)C[C@@H]3CCCO3)cc2c1 | C06409030_decoy | MK14 | Decoy | 0 | -8.12235 | -5.52 | -4.25 | -3.922822 | 181,385 |
CC[C@H](c1nnnn1C(C)(C)CC)[NH+](Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 | C13064381_decoy | MK14 | Decoy | 0 | -6.83803 | -6.32 | -2.28 | -3.853572 | 164,890 |
CC1CCN(C(=O)CCC2=NC(=O)C3=C4CCCCC[C@H]4SC3=N2)CC1 | C63598094_decoy | MK14 | Decoy | 0 | -7.63774 | -5.5 | -3.83 | -3.62483 | 192,114 |
COc1ccc([C@@H](C)[NH2+]Cc2ccc(Br)cc2)c(O)c1 | C42352883_decoy | MK14 | Decoy | 0 | -8.15274 | -6.67 | -1.86 | -6.888374 | 165,855 |
CC(C)COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)cc2)cc1 | C21244612_decoy | MK14 | Decoy | 0 | -6.06956 | -4.94 | -4.74 | -2.961175 | 176,295 |
Cc1ccc(NC(=O)N[C@H]2CCC[C@@H]2O)cc1 | C06922965_decoy | WEE1 | Decoy | 0 | -7.24174 | -8.01 | -1.63 | -7.237988 | 112,606 |
COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1cccc2ccccc12 | CHEMBL278924_active | MK14 | Active | 1 | -8.07047 | -6.67 | -5.04 | -3.791777 | 157,496 |
Cc1ccc(COc2ccccc2-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)[nH]n2)cc1 | C09008747_decoy | MK14 | Decoy | 0 | -7.52973 | -6.25 | -2.35 | -5.20049 | 176,293 |
CC[C@@H](C)[C@H](NC(=O)c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1)C(N)=O | C67129749_decoy | MK14 | Decoy | 0 | -8.52011 | -4.69 | -4.73 | -4.49578 | 163,616 |
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC/C(=N\NC(=O)CCC(=O)[O-])[C@@]4(C)CC[C@@H]32)C1 | C36612784_decoy | MK14 | Decoy | 0 | -6.49716 | -1.72 | -1.43 | -2.21689 | 177,863 |
O=C(CCCc1c(-c2ccc3ccccc3n2)[nH]c2ccc(F)cc12)NNC(=O)c1ccc([N+](=O)[O-])cc1 | C39867629_decoy | MK14 | Decoy | 0 | -4.52815 | -5.63 | -2.32 | -3.215825 | 162,254 |
CC(C)[NH+](CCNC(=O)[C@@H]1CN(C(=O)[C@@H]2CC=CCC2)CC12CC[NH2+]CC2)C(C)C | C39634861_decoy | CXCR4 | Decoy | 0 | -9.64966 | -8.08 | -2.68 | -4.497944 | 84,952 |
CCNC(=O)COc1ccc(C[NH2+]C[C@]2(O)CCCc3ccccc32)cc1OC | C66906223_decoy | MK14 | Decoy | 0 | -5.97612 | -6.69 | -3.77 | -4.926587 | 190,363 |
NC(=O)c1ccc(NC(=O)NCc2ccc(-c3nc4ccccc4s3)o2)cc1 | C43713273_decoy | MK14 | Decoy | 0 | -6.72782 | -5.45 | -2.36 | -3.80546 | 179,754 |
Cc1ccc2c(c1)CCCN2C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21 | C67143047_decoy | MK14 | Decoy | 0 | -6.87768 | -5.75 | -1.54 | -4.373131 | 193,419 |
C[C@H](Cc1ccccc1F)NC(=O)[C@H]1CN(C(=O)c2ccc(-c3ccccc3F)o2)CC12CC[NH2+]CC2 | C39687153_decoy | MK14 | Decoy | 0 | -8.12459 | -5.55 | -2.11 | -4.106212 | 189,754 |
C=C(NNC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12)c1ccc(O)cc1 | C03238643_decoy | MK14 | Decoy | 0 | -9.15571 | -6.49 | -2.55 | -5.482238 | 188,175 |
CCOC(=O)C1=C(CSc2nc(-c3ccc(Cl)cc3)n[nH]2)NC(=O)N[C@@H]1c1ccccc1 | C28890173_decoy | MK14 | Decoy | 0 | -5.57735 | -6.01 | -1.36 | -3.879449 | 181,147 |
Cc1cc2n([nH+]1)C[C@@H](C[NH2+][C@@H]1CC(C)(C)Cc3oc(C)cc31)CN2 | C58341319_decoy | MK14 | Decoy | 0 | -6.58807 | -5.25 | -2.48 | -2.983054 | 161,248 |
Cc1ccc(-c2csc3nc(C[NH+](Cc4ccco4)C[C@@H](O)Cc4ccccc4)[nH]c(=O)c23)cc1C | C36205255_decoy | MK14 | Decoy | 0 | -9.59283 | -7.5 | -2.52 | -8.225518 | 189,694 |
CN(Cc1ccccc1Br)c1ccc(C[NH3+])nn1 | C51397634_decoy | MK14 | Decoy | 0 | -7.70746 | -4.33 | -1.52 | -3.498868 | 158,861 |
CC(C)c1nnc(SCCOc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1N | C28302754_decoy | MK14 | Decoy | 0 | -7.99925 | -4.45 | -3.04 | -4.166298 | 176,251 |
O=C1CCC(c2c(-c3ccc(F)cc3F)nc3ccccn23)=NN1c1c(Cl)cccc1Cl | CHEMBL334215_active | MK14 | Active | 1 | -7.15056 | -5.03 | -1.33 | -3.083016 | 157,442 |
CCCC[C@H](C)C(=O)N1C[C@H](C(=O)NCCc2ccc(Br)cc2)C2(CC[NH2+]CC2)C1 | C39652937_decoy | MK14 | Decoy | 0 | -7.33714 | -4.54 | -3.12 | -3.526365 | 189,502 |
C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)[C@@H]1CN(C(=O)c2cccnc2Oc2ccc(Cl)cc2)CC12CC[NH2+]CC2 | C39637411_decoy | MK14 | Decoy | 0 | -9.10983 | -5.3 | -2.14 | -4.276228 | 190,091 |
C=CCC(O)(CC=C)[C@H](C)NC(=O)CC[C@]1(Cc2ccc3ccccc3c2)CCC(=O)N1 | C12205166_decoy | MK14 | Decoy | 0 | -9.61515 | -6.17 | -2.27 | -5.456538 | 178,675 |
Cn1cccc1/C=C1/S/C(=N\c2cccc(Br)c2)NC1=O | C02435630_decoy | MK14 | Decoy | 0 | -8.99139 | -7.8 | -0.72 | -10.007281 | 159,766 |
Cc1ccc2[nH]cc(CCNC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)c2c1 | C59292509_decoy | MK14 | Decoy | 0 | -8.25282 | -3.7 | -1.53 | -3.545781 | 169,915 |
Oc1ccccc1C[NH2+]CCCCCC[NH2+]Cc1ccccc1O | C02343991_decoy | CXCR4 | Decoy | 0 | -8.19238 | -7.2 | -3.17 | -9.118405 | 82,833 |
CN(C(=O)[C@H]1C[C@H]2CC[C@@H]1C2)c1ccncc1N | C42174294_decoy | WEE1 | Decoy | 0 | -5.87587 | -7.48 | -0.81 | -8.122999 | 116,981 |
CC(C)[C@@H](C(=O)NC1[NH+]=c2ccccc2=[NH+]1)N1Cc2ccccc2C1=O | C63821491_decoy | CXCR4 | Decoy | 0 | -7.27114 | -8.96 | -0.85 | -8.158736 | 85,873 |
Cc1cc(/C=C2\C(=O)N(c3ccc(Br)cc3)C(=O)N=C2[O-])c(C)n1-c1ccc(N(C)C)cc1 | C33343660_decoy | WEE1 | Decoy | 0 | -7.41835 | -7.82 | -1.84 | -6.045586 | 111,897 |
Cc1ccc(NC(=O)[C@@H](C)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C)c1 | C58270988_decoy | MK14 | Decoy | 0 | -7.45946 | -6.36 | -1.74 | -4.62615 | 178,801 |
O=C(NC1CCCCC1)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 | C17357306_decoy | WEE1 | Decoy | 0 | -8.75025 | -6.47 | -0.44 | -7.599777 | 113,616 |
CCC(CC)[C@@H](C(=O)NC1CCCCC1)N(C(=O)c1cccc(O)c1O)c1ccccc1Cl | C36545425_decoy | MK14 | Decoy | 0 | -5.59878 | -4.25 | -4.8 | -3.093038 | 183,350 |
C#C[C@@](C)(O)[C@@H]1C=C2C(C)(C)CCC[C@@]2(C)n2c(=O)c3ccccc3c(=O)n21 | C04006341_decoy | MK14 | Decoy | 0 | -6.35658 | -5.36 | -2.22 | -2.418524 | 174,099 |
COc1ccc(NC(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@H]3C(F)(F)F)c(OC)c1 | C00865796_decoy | WEE1 | Decoy | 0 | -8.45583 | -5.45 | -1.53 | -5.44306 | 115,998 |
CCCn1c(=O)/c(=C/c2cccc([N+](=O)[O-])c2)s/c1=C(/C#N)C(=O)C(C)C | C55704798_decoy | MK14 | Decoy | 0 | -7.07605 | -6.62 | -3.42 | -6.462308 | 174,558 |
CC[C@@H](c1nnnn1C(C)(C)C)[NH+](CCc1ccccc1)Cc1cc2cc(C)ccc2[nH]c1=O | C13494539_decoy | MK14 | Decoy | 0 | -7.16873 | -4.45 | -1.66 | -3.431198 | 163,840 |
CCOc1cc(/C=N/Nc2nnc(SCc3cccc(C)c3)n2N)ccc1O | C21326497_decoy | MK14 | Decoy | 0 | -7.24301 | -6.18 | -1.46 | -4.292255 | 190,642 |
C[NH+](C)CC(C)(C)CNC(=O)[C@@H]1CN(C(=O)c2cccc(Br)c2)CC12CC[NH2+]CC2 | C39630636_decoy | CXCR4 | Decoy | 0 | -9.4452 | -7.53 | -1.3 | -8.642977 | 84,907 |
CC(C)C[NH+](Cc1c(O)ccc2c(=O)c(Oc3ccccc3C(C)C)c(C(F)(F)F)oc12)CC(C)C | C08788458_decoy | MK14 | Decoy | 0 | -6.82562 | -4.65 | -3.01 | -3.393142 | 162,629 |
CCc1ccccc1NC(=O)C[NH+]1CCN(C(=O)CSc2nc(CCC3CCCC3)n[nH]2)CC1 | C25511581_decoy | MK14 | Decoy | 0 | -9.14582 | -6.01 | -3.61 | -5.974491 | 167,932 |
CC(C)(C)c1ccc(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1 | C12904304_decoy | MK14 | Decoy | 0 | -7.93703 | -7.8 | -1.42 | -13.617555 | 174,919 |
C[C@@H](C(=O)NC[C@@H]1CCCO1)[NH+]1CCC([NH+]2CCCCC2)CC1 | C04969039_decoy | CXCR4 | Decoy | 0 | -8.0466 | -7.47 | -4.03 | -3.539145 | 84,989 |
Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCc4ccccc4C3)cc2c1 | C19220848_decoy | MK14 | Decoy | 0 | -6.87978 | -5.78 | -3.07 | -3.30596 | 168,184 |
O=C(CCc1cccc(Cl)c1Cl)NCCc1nnc2n1CCCCC2 | C43008670_decoy | MK14 | Decoy | 0 | -9.01402 | -5.32 | -2.35 | -4.949452 | 173,859 |
O=[N+]([O-])c1nn(Cc2ccc(Br)cc2F)cc1Br | C40445639_decoy | MK14 | Decoy | 0 | -6.62573 | -6.88 | -0.37 | -6.51825 | 191,398 |
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