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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
[NH3+]Cc1cccc(-c2nnc3scc(-c4ccccc4)n23)c1 | C58021201_decoy | MK14 | Decoy | 0 | -6.91603 | -4.52 | -1.81 | -3.047379 | 159,110 |
NC(=O)CCN(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1)c1ccc(F)cc1 | C45556014_decoy | MK14 | Decoy | 0 | -8.08471 | -6.08 | -1.27 | -4.565932 | 186,766 |
CCOC(=O)[C@H]1CCC[NH+](Cc2c(O)cc(C)c3c2O/C(=C\c2ccc(C(=O)OC)cc2)C3=O)C1 | C41586362_decoy | MK14 | Decoy | 0 | -5.93293 | -5.72 | -1.73 | -3.627235 | 182,713 |
COC(=O)[C@@H]1[NH+]=c2ccc(Cl)cc2=C1NC(=O)C[NH+]1CCCCCC1 | C38600428_decoy | MK14 | Decoy | 0 | -7.29703 | -4.72 | -1.6 | -3.382848 | 167,982 |
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1 | C17406079_decoy | MK14 | Decoy | 0 | -5.1964 | -6.13 | -3.97 | -3.487446 | 182,893 |
C[C@@H]([NH3+])C(=O)N1CCOCCN(C(=O)[C@@H](C)[NH3+])CCOCC1 | C04718918_decoy | CXCR4 | Decoy | 0 | -7.58408 | -7.24 | -1.18 | -3.298513 | 85,337 |
CC(C)[NH+](CCn1c(SCC(=O)N[C@H]2CCOc3ccccc32)nc2ccccc2c1=O)C(C)C | C19316631_decoy | MK14 | Decoy | 0 | -7.36081 | -4.25 | -4.54 | -3.47742 | 188,594 |
Cc1ccc(CCC2CC[NH+]([C@H](C)C(=O)NC(=O)NC3CC3)CC2)cc1 | C29168648_decoy | MK14 | Decoy | 0 | -8.10167 | -5.07 | -1.23 | -4.025815 | 175,189 |
CCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cc([N+](=O)[O-])ccc1O)N2 | C20708876_decoy | MK14 | Decoy | 0 | -6.0805 | -5.08 | -1.67 | -2.706897 | 187,241 |
Cc1cc(Br)ccc1-c1ccc(C[NH2+]Cc2ccc3c(c2)OCO3)o1 | C20875925_decoy | MK14 | Decoy | 0 | -7.59731 | -5.4 | -1.47 | -3.923874 | 187,639 |
Cc1cc(O)c(-c2c(O)ccc3ccccc23)cc1NS(=O)(=O)c1cccs1 | C04914203_decoy | MK14 | Decoy | 0 | -7.39656 | -5.27 | -3.66 | -3.446313 | 165,525 |
C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nnnn1C(C)(C)C | C16290847_decoy | MK14 | Decoy | 0 | -7.22392 | -4.81 | -1.94 | -3.822156 | 182,203 |
Nc1nc(SCC(=O)NCc2ccccc2Cl)nc2sc3c(c12)CCCC3 | C06108940_decoy | MK14 | Decoy | 0 | -10.4754 | -5.4 | -1.33 | -4.578375 | 165,532 |
Cc1nc2ccc(NC(=O)c3cccc(NS(=O)(=O)c4ccc5c(c4)OCCO5)c3)cc2s1 | C10556879_decoy | WEE1 | Decoy | 0 | -9.76157 | -10.39 | -2.54 | -9.392135 | 114,110 |
COc1ccc(S(=O)(=O)N2CCn3cccc3[C@H]2c2ccc(Cl)cc2Cl)cc1C | C12361555_decoy | MK14 | Decoy | 0 | -6.4559 | -4.74 | -1.73 | -3.676935 | 170,040 |
NC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[NH+]12 | C09470114_decoy | MK14 | Decoy | 0 | -8.76785 | -8.63 | -1.2 | -8.327957 | 161,978 |
Cc1nn(CCc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c(C)c1Cl | C02732497_decoy | MK14 | Decoy | 0 | -7.8593 | -7.57 | -4.35 | -5.207367 | 184,789 |
CN(CCCC(=O)Nc1cc(Cl)c(N)c(Cl)c1)S(=O)(=O)c1cccs1 | C10431300_decoy | MK14 | Decoy | 0 | -10.0502 | -4.98 | -1.86 | -5.034561 | 159,631 |
CSc1ccc(Nc2nc(C)ccc2C(N)=S)cc1 | C43396294_decoy | MK14 | Decoy | 0 | -8.91336 | -5.25 | -1.15 | -4.128192 | 172,346 |
CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2)C1=O | C13685826_decoy | MK14 | Decoy | 0 | -8.89168 | -6.14 | -1.87 | -4.514631 | 189,330 |
O=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc(O)c2C[NH+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 | C41584770_decoy | MK14 | Decoy | 0 | -8.06342 | -5.62 | -2.58 | -3.70212 | 173,158 |
O=S(=O)(/N=C1\[NH+]=c2ccccc2=[NH+][C@H]1Nc1ccc(F)cc1)c1cccc2nsnc12 | C38984592_decoy | MK14 | Decoy | 0 | -5.87839 | -5.09 | -3.49 | -3.006069 | 167,194 |
CC(=O)NN(c1ccccc1)[C@H]1C[C@H](C)N(c2ccccc2)N1C(C)=O | C04131139_decoy | MK14 | Decoy | 0 | -5.05468 | -6.79 | -2.09 | -3.486836 | 171,322 |
CCO[C@H]1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1ccc(C(=O)[O-])c(O)c1 | C39931864_decoy | MK14 | Decoy | 0 | -7.43053 | -5.55 | -2.78 | -3.644279 | 186,242 |
CC1([C@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]57C[C@]47C(=O)C[C@@]3(C)C2)OCCO6)OCCO1 | C04532871_decoy | MK14 | Decoy | 0 | -8.2677 | -5.25 | -3.72 | -2.741438 | 192,124 |
CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 | C09329011_decoy | MK14 | Decoy | 0 | -7.83709 | -4.35 | -2.55 | -3.576903 | 175,784 |
NC(=O)COc1ccc([C@H]2CC(=O)NC3=NC(SCc4cccc(Cl)c4)=NC(=O)[C@@H]32)cc1 | C64774011_decoy | MK14 | Decoy | 0 | -8.63023 | -5.78 | -2.3 | -4.032575 | 163,519 |
Cc1ccc(SCC(=O)NNC(=O)NC2CCC(O)CC2)cc1 | C42962418_decoy | WEE1 | Decoy | 0 | -8.08522 | -7.86 | -1.17 | -7.470696 | 112,480 |
COc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c(OC)c1 | C20059127_decoy | MK14 | Decoy | 0 | -6.42651 | -4.31 | -3.18 | -2.931394 | 173,993 |
CC(C)CN(C(=O)CN(C)C(=O)CCc1ccccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O | C32971955_decoy | MK14 | Decoy | 0 | -6.55651 | -4.8 | -6.75 | -3.40243 | 166,401 |
CCOC(=O)[C@H]1CCCN(c2[nH+]c(-c3cc4ccccc4s3)ccc2C(=O)N2CCC(C(N)=O)CC2)C1 | C11910771_decoy | WEE1 | Decoy | 0 | -8.72607 | -9.73 | -2.86 | -7.507236 | 111,760 |
O=C(C[C@@H]1C(=O)NCC[NH+]1Cc1cccc(F)c1)NCCc1cccc(Cl)c1 | C12093961_decoy | MK14 | Decoy | 0 | -7.97811 | -4.71 | -1.17 | -4.355013 | 169,379 |
CCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)cc1 | C33810462_decoy | MK14 | Decoy | 0 | -7.24281 | -4.63 | -3.17 | -3.302742 | 176,002 |
COc1cc(C[NH2+]C2CCCCC2)cc(Br)c1OC[C@H](O)c1ccc2c(c1)OCO2 | C20876958_decoy | WEE1 | Decoy | 0 | -10.0164 | -8.59 | -1.71 | -8.138722 | 115,918 |
CC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1Br | C01438291_decoy | MK14 | Decoy | 0 | -5.21723 | -5.06 | -1.66 | -2.931482 | 169,675 |
Cc1cc2nc(N)sc2c(C)c1NC(=O)C(C)(C)Oc1ccc(Br)cc1 | C45890473_decoy | MK14 | Decoy | 0 | -6.27802 | -5.19 | -1.59 | -3.211171 | 177,313 |
COc1ccc(CCN2CC(=O)N3[C@@H](CC4=c5ccccc5=[NH+][C@@H]4[C@@H]3c3ccccc3OC)C2=O)cc1OC | C63141645_decoy | MK14 | Decoy | 0 | -6.39589 | -5.34 | -2.58 | -3.424016 | 181,464 |
CC(C)c1ccccc1NC(=O)CN1C(=O)N[C@](C)(C2CCCCC2)C1=O | C14197959_decoy | MK14 | Decoy | 0 | -5.70036 | -4.98 | -2.27 | -2.796757 | 161,390 |
COC(=O)C1=C(N)OC(C)=C(C(N)=O)[C@@H]1c1ccc(SC)cc1 | C58949237_decoy | MK14 | Decoy | 0 | -4.91314 | -4.02 | -0.23 | -2.544195 | 171,653 |
CC(C)[C@H](C#N)C(=O)Nc1ccccc1I | C44814315_decoy | MK14 | Decoy | 0 | -7.21756 | -5.94 | -1.93 | -7.778571 | 173,459 |
COc1ccccc1[C@@H]1C(C#N)=C(N)Oc2cc(OC(=O)/C=C/c3ccc(C)cc3)ccc21 | C38649988_decoy | MK14 | Decoy | 0 | -6.75874 | -6.32 | -1.36 | -3.749273 | 182,606 |
CC(C)(C)C(=O)[C@@H]1[C@H](C(=O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[NH+]12 | C09332392_decoy | MK14 | Decoy | 0 | -6.0081 | -5.11 | -3.4 | -2.900894 | 188,534 |
COc1ccccc1CC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C12782974_decoy | MK14 | Decoy | 0 | -6.34297 | -4.85 | -4.03 | -3.362765 | 162,251 |
COc1ccc(Oc2c(C)oc3c(C[NH+](C)Cc4ccccc4)c(O)ccc3c2=O)cc1 | C36624777_decoy | MK14 | Decoy | 0 | -6.865 | -5.84 | -0.87 | -4.555073 | 162,745 |
O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1 | C14270367_decoy | MK14 | Decoy | 0 | -8.49429 | -5.54 | -2.5 | -5.326477 | 184,971 |
CCc1ccccc1NC(=O)Cn1nnc(C(=O)Nc2ccc(F)c(F)c2)c1N | C06999774_decoy | MK14 | Decoy | 0 | -6.70436 | -5.85 | -0.97 | -4.363996 | 163,574 |
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1c[nH]nc1-c1ccccc1 | C00711109_decoy | MK14 | Decoy | 0 | -6.43598 | -6.13 | -0.67 | -4.440366 | 191,579 |
C[C@@H](NC(=O)C(C)(C)C)C(=O)Nc1ccc(C(=O)[O-])s1 | C35425609_decoy | WEE1 | Decoy | 0 | -7.33542 | -6.93 | -2.48 | -6.86135 | 112,509 |
CC(C)(C)c1ccc(C(=O)N[C@@H]2N=N[C@@H](Cc3c[nH]c4ccccc34)S2)cc1 | C38669661_decoy | MK14 | Decoy | 0 | -8.28407 | -5.01 | -1.98 | -3.934477 | 186,848 |
CSc1nc2c(c(=O)n1[C@H]1CCOC(C)(C)C1)C1(CCCCC1)Cc1ccccc1-2 | C02054765_decoy | MK14 | Decoy | 0 | -7.54916 | -5.16 | -3.8 | -2.926244 | 172,274 |
COc1ccc([C@@H](Oc2cccc(C#N)c2)[C@H](C)[NH3+])cc1 | C42963286_decoy | CXCR4 | Decoy | 0 | -7.21822 | -8.5 | -2.1 | -3.855869 | 85,409 |
CCn1c(=O)n(CC)c2cc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)ccc21 | CHEMBL355790_active | MK14 | Active | 1 | -6.66266 | -5.28 | -1.34 | -3.370196 | 157,757 |
O=C(C[NH2+][C@H]1C[NH+]2CCC1CC2)Nc1cccc(Br)c1 | C20070888_decoy | CXCR4 | Decoy | 0 | -9.00358 | -7.31 | -0.72 | -7.780848 | 83,690 |
COc1ccc2c(c1)=[NH+][C@@H](/C(C#N)=C\c1ccc(OCc3ccc(C(=O)[O-])cc3)c(OC)c1)[NH+]=2 | C39969393_decoy | MK14 | Decoy | 0 | -7.7818 | -4.96 | -2.15 | -4.565364 | 163,299 |
O=C(Nc1nnc(-c2ccc3c(c2)OCO3)s1)[C@H]1CCCN1C(=O)Nc1cccc(Br)c1 | C35729464_decoy | WEE1 | Decoy | 0 | -8.72049 | -10.46 | -2.01 | -11.778022 | 116,229 |
CCC(C)(C)NC(=O)COc1c(Br)cccc1C[C@@H](C)[NH3+] | C49282311_decoy | CXCR4 | Decoy | 0 | -7.84831 | -7.51 | -5.18 | -4.627485 | 84,572 |
O=C1[NH+]=c2ccccc2=C[C@@H]1C[NH+]1CCC[C@H]([C@@H]2Nc3ccccc3O2)C1 | C65452931_decoy | MK14 | Decoy | 0 | -7.03277 | -5.65 | -0.96 | -3.34419 | 168,013 |
C[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sc5c(c4C(N)=O)CCC5)o3)cc2C1 | C12864958_decoy | WEE1 | Decoy | 0 | -11.2289 | -9.37 | -5.2 | -9.146292 | 111,315 |
O=C([C@@H]1S[C@@H]2C(=CC=C[C@@H]2[N+](=O)[O-])[C@@H]1Cl)N(CC1=CC=C[C@H]2N=CC=C12)CC1=CC=C[C@H]2N=CC=C12 | C38777335_decoy | MK14 | Decoy | 0 | -7.75122 | -4.91 | -2.27 | -3.705696 | 189,254 |
CN(C)/N=C/C=C1\CCC/C(=C\c2cccs2)C1=O | C06343596_decoy | MK14 | Decoy | 0 | -7.32759 | -4.15 | -0.84 | -3.324101 | 171,379 |
Nn1c(SCc2nc3ccsc3c(=O)[nH]2)nnc1-c1ccccc1F | C05173614_decoy | MK14 | Decoy | 0 | -7.59409 | -5.21 | -1.17 | -3.81993 | 166,476 |
O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC2)NCCC1=c2ccccc2=[NH+]C1 | C63732978_decoy | MK14 | Decoy | 0 | -8.87051 | -7.06 | -3.8 | -5.200983 | 190,318 |
CC1=NN(C(=O)c2sc3ccccc3c2Cl)[C@](O)(C(F)(F)F)C1 | C04178629_decoy | MK14 | Decoy | 0 | -8.0634 | -5.17 | -1.08 | -4.026967 | 171,677 |
Cc1ccc(Br)cc1S(=O)(=O)N1C[C@H]2CC[C@@H]([NH3+])C[C@H]2C1 | C36267160_decoy | MK14 | Decoy | 0 | -7.54082 | -4.54 | -2.02 | -3.009341 | 168,084 |
Cc1ccc(N2C(=O)[C@@H]3Sc4c(sc(=O)n4CC(=O)Nc4ccc(O)cc4)C(C)(C)[C@H]3C2=O)cc1 | C15087694_decoy | WEE1 | Decoy | 0 | -10.1738 | -8.71 | -3.43 | -8.81254 | 115,053 |
CCCCOc1ccc([C@@H]2CC(=O)Nc3c(-c4ccc(OC)cc4)csc32)cc1 | C46076189_decoy | MK14 | Decoy | 0 | -8.82146 | -5.58 | -2.67 | -5.464387 | 189,659 |
O=C(CSc1ccc(S(=O)(=O)N2CCCC2)cn1)NC[C@H]1COc2ccccc2O1 | C09056172_decoy | MK14 | Decoy | 0 | -7.36756 | -6.02 | -1.64 | -4.68695 | 193,027 |
[H]/N=c1/c(=C/c2ccc(OC(=O)c3ccc(F)cc3)cc2)c(=O)nc2s/c(=C/C(=O)N3CCCCC3)[nH]n1-2 | C20440697_decoy | MK14 | Decoy | 0 | -7.68253 | -6.15 | -1.48 | -5.043506 | 164,070 |
CC(C)[C@H](C[NH2+]Cc1ccc(Br)s1)N1CC[NH+](C)CC1 | C40435586_decoy | CXCR4 | Decoy | 0 | -9.21175 | -6.17 | -1.55 | -12.49933 | 85,260 |
Cc1ccc2cc(C#N)c(NCCCNC(=S)Nc3cccc(Cl)c3)nc2c1C | C35310894_decoy | MK14 | Decoy | 0 | -6.55377 | -5.11 | -3.3 | -3.262976 | 178,603 |
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1nc3ccccc3[nH]1)C2=O | C12519886_decoy | MK14 | Decoy | 0 | -6.3007 | -5.89 | -2.45 | -3.314811 | 162,938 |
N#Cc1cc(Cl)cc(Oc2cc(OC[C@@H]3[NH+]=Nc4nc(N)ccc43)cc(F)c2Cl)c1 | C52569826_decoy | MK14 | Decoy | 0 | -9.38326 | -5.42 | -0.3 | -5.079093 | 170,958 |
O=C1N=C(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2O)/C(=N/Nc2ccccc2[N+](=O)[O-])S1 | C36633748_decoy | MK14 | Decoy | 0 | -6.85555 | -6.54 | -3.67 | -3.723571 | 183,301 |
Nc1cc(-c2cccc(C(F)(F)F)c2)nn1-c1ccc(C(=O)NC2CCCCCC2)cc1 | C44947451_decoy | WEE1 | Decoy | 0 | -8.64869 | -6.44 | -3.8 | -5.561509 | 113,245 |
CCOc1ccc2oc(-c3ccc(OC)c(OC)c3)c/c(=[NH+]\c3cc([N+](=O)[O-])ccc3O)c2c1 | C28302838_decoy | MK14 | Decoy | 0 | -6.92137 | -5.19 | -2.49 | -3.370687 | 180,687 |
Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)[NH+]3C[C@H](C)O[C@@H](C)C3)CC2)c1C | C09455877_decoy | MK14 | Decoy | 0 | -9.0088 | -6.94 | -4.42 | -4.212119 | 173,127 |
CN1CCN(C(=O)C2(C)COC(c3nc(-c4ccc(F)cc4)c(-c4ccnc(NCC5CC5)n4)[nH]3)OC2)CC1 | CHEMBL70053_active | MK14 | Active | 1 | -8.18137 | -7.6 | -2.53 | -5.2886 | 157,316 |
O=C(N/N=C\c1c(Cl)cccc1Cl)C1=NNC(c2ccccc2)(c2ccccc2)C1 | C27473022_decoy | MK14 | Decoy | 0 | -5.56394 | -5.07 | -2.54 | -2.863825 | 176,047 |
C[C@@H]1C[C@@H](C)CN(C(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)C1 | C00218796_decoy | MK14 | Decoy | 0 | -8.34664 | -5.37 | -2.33 | -3.780071 | 174,826 |
Cc1ccc([C@H]2C(C#N)=C(N)OC3=NN=C(c4ccc(Br)cc4)[C@H]32)o1 | C00987204_decoy1 | MK14 | Decoy | 0 | -4.81617 | -5.2 | null | -2.340101 | 175,364 |
Cc1ccc2oc(-c3ccco3)c(OCC(=O)Nc3cccc(C)c3C)c(=O)c2c1 | C01952003_decoy | MK14 | Decoy | 0 | -6.22892 | -6.19 | -1.34 | -3.494776 | 190,881 |
O=C(Nc1ccc2ccccc2c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1 | C28308920_decoy | WEE1 | Decoy | 0 | -9.4553 | -10.03 | -2.69 | -10.122051 | 116,818 |
[NH3+][C@H]1C[C@@H]1C(=O)Nc1cc(Cl)c(OC(F)F)c(Cl)c1 | C50459863_decoy | CXCR4 | Decoy | 0 | -7.32836 | -7.44 | -0.27 | -12.510298 | 84,618 |
CC(C)c1ccc2c(c1)N([C@@H](C)C[NH3+])C(=O)[C@@H](c1ccccc1)O2 | C57789434_decoy | MK14 | Decoy | 0 | -5.40972 | -4.46 | -3.08 | -2.69525 | 159,108 |
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NNC(=O)c1ccc(Br)cc1)c1nc(C#N)c(C#N)nc12 | C39846398_decoy | WEE1 | Decoy | 0 | -8.38212 | -5.05 | -3.24 | -4.394019 | 114,137 |
Cc1cc(C)c([C@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1COc1ccc(F)cc1 | C02727499_decoy | MK14 | Decoy | 0 | -5.92475 | -4.91 | -2.31 | -2.92618 | 176,037 |
COc1cc(C)c(C[NH+]2CCC([C@]3(CCC(C)C)NC(=O)NC3=O)CC2)cc1C | C12213907_decoy | MK14 | Decoy | 0 | -6.72853 | -4.46 | -4.98 | -3.822736 | 161,480 |
CCC[C@@H](Nc1nnc(C)c(C)c1C(N)=S)c1cccs1 | C49547948_decoy | MK14 | Decoy | 0 | -7.77925 | -3.69 | -3.46 | -3.359953 | 184,355 |
CCCOc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc([N+](=O)[O-])cc2)cc1 | C21233126_decoy | MK14 | Decoy | 0 | -7.26577 | -5.79 | -1.47 | -4.047562 | 177,441 |
Cc1ccc(NC(=O)c2ccnc(NC3CCCCC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1 | CHEMBL477191_active | MK14 | Active | 1 | -10.467 | -5.42 | -1.81 | -6.734152 | 157,354 |
Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)c(C)c1 | C07056732_decoy | MK14 | Decoy | 0 | -4.48393 | -4.66 | -1.63 | -2.388412 | 175,562 |
CC[C@H]1CCCC[NH+]1Cc1c(O)ccc2c(=O)c(-c3nc4ccccc4s3)c(C(C)C)oc12 | C28121237_decoy | MK14 | Decoy | 0 | -6.84049 | -5.05 | -3.02 | -3.330384 | 187,892 |
COc1cc([C@@H]2C(C(C)=O)=C(C)Oc3cc4c(cc32)OCO4)cc(OC)c1OC | C01591348_decoy | MK14 | Decoy | 0 | -5.58524 | -4.5 | -2.52 | -2.882965 | 174,524 |
Clc1cccc(COc2cccc(C[NH2+]CCc3c[nH]c4ccccc34)c2)c1 | C40738992_decoy | MK14 | Decoy | 0 | -8.63332 | -7.99 | -1.65 | -8.245521 | 166,054 |
COc1cc(C[NH2+][C@H](C(N)=O)c2ccc(F)cc2)ccc1OCc1ccccc1 | C66938867_decoy | CXCR4 | Decoy | 0 | -7.79759 | -9.15 | -1.5 | -10.032773 | 84,382 |
CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc1 | C17302280_decoy | WEE1 | Decoy | 0 | -9.67101 | -9.35 | -3.03 | -8.48439 | 113,325 |
CC(C)Sc1nc2ccccc2n1[C@@H]1CCCC[C@H]1O | C65006065_decoy | MK14 | Decoy | 0 | -6.39109 | -4.92 | -0.77 | -2.667774 | 185,865 |
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1CCN(c2ccccc2F)CC1 | C16474381_decoy | MK14 | Decoy | 0 | -7.93937 | -5.46 | -2.34 | -4.067096 | 185,612 |
CCCCc1ccc(NC(=O)c2ccc(N3C(=O)N4CCC5=c6ccccc6=[NH+][C@@H]5[C@@]4(C)C3=O)cc2)cc1 | C63362348_decoy | MK14 | Decoy | 0 | -6.9242 | -6.03 | -4.19 | -3.660953 | 162,511 |
CCc1ccc2c(c1)=C1N=[NH+]C(N/N=C/c3ccc(O)cc3)=N[C@@H]1[NH+]=2 | C39769534_decoy2 | MK14 | Decoy | 0 | -6.13137 | -6.7 | null | 99 | 161,253 |
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