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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccccc2F)S1)C1CCCCC1 | C05101279_decoy | MK14 | Decoy | 0 | -9.0826 | -5.15 | -2.46 | -4.804452 | 187,977 |
CC(C)CC[NH+](C)[C@@H](C[NH3+])c1ccc(OC(F)F)cc1 | C48923102_decoy | CXCR4 | Decoy | 0 | -6.58569 | -6.27 | -1.34 | -6.589582 | 83,202 |
CCN(CC(=O)NC(C)C)[C@H](c1ccc(Br)cc1)[C@@H](C)[NH3+] | C42954875_decoy | MK14 | Decoy | 0 | -6.90434 | -5.02 | -2.73 | -2.965904 | 166,133 |
O=C(CCc1ccccc1)NN1C(=O)c2ccccc2N[C@H]1c1ccccc1 | C39919594_decoy | MK14 | Decoy | 0 | -4.96384 | -5.88 | -1.66 | -3.32177 | 169,602 |
CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(c5ccccc5)c5ccccc5)CC4)[C@H]3C=C12 | C20112197_decoy | MK14 | Decoy | 0 | -8.01995 | -7.35 | -4.09 | -5.747284 | 191,734 |
CCOC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CCC4=C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | C04024591_decoy | MK14 | Decoy | 0 | -7.48607 | -6.08 | -2.22 | -4.001308 | 185,322 |
C[C@H](C(=O)N1CCSCC1)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@@H](C)[C@@H]2[C@H]1O | C03840771_decoy | WEE1 | Decoy | 0 | -9.32481 | -5.64 | -2.8 | -5.366932 | 115,204 |
CSc1cccc(NC(=O)C[NH+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1 | C32542191_decoy | CXCR4 | Decoy | 0 | -10.1071 | -8.98 | -2.37 | -6.167126 | 84,346 |
CNS(=O)(=O)CCC[NH+]1CCC(Nc2[nH+]c3c(C)cccc3n2Cc2[nH+]c(C)ccc2[O-])CC1 | C28710359_decoy | MK14 | Decoy | 0 | -7.87081 | -6.61 | -3.55 | -4.271162 | 163,545 |
COc1ccc(/C=N/NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc1[N+](=O)[O-] | C06134843_decoy | MK14 | Decoy | 0 | -7.3017 | -2.5 | -2.09 | -4.083257 | 179,656 |
Cc1cc(C)n(S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)n1 | C04084301_decoy | MK14 | Decoy | 0 | -7.86629 | -8.21 | -2.77 | -6.717643 | 171,730 |
CCOC(=O)[C@@](CC)([NH2+]CC(C)C)c1ccc(Br)cc1 | C37966092_decoy | MK14 | Decoy | 0 | -6.24255 | -5.68 | -3.98 | -2.959875 | 165,656 |
NC(=[NH2+])CCCOc1c(Br)cc([N+](=O)[O-])cc1Br | C50441401_decoy | MK14 | Decoy | 0 | -6.03777 | -4.84 | -0.91 | -3.694379 | 183,397 |
CCOc1ccccc1CNC(=O)[C@@H]1CN(C(=O)[C@@H](CC)c2ccccc2)CC12CC[NH2+]CC2 | C39638663_decoy | MK14 | Decoy | 0 | -6.00443 | -5.38 | -3.66 | -3.569289 | 178,984 |
CC[NH+]1C/C(=C\c2ccc(C)c([N+](=O)[O-])c2)c2nc3ccccc3c(C(=O)[O-])c2C1 | C13344032_decoy | MK14 | Decoy | 0 | -6.25748 | -5.42 | -1.53 | -3.23592 | 175,032 |
CC(C)(C)[NH+]1CCN([C@H](C[NH3+])c2ccc(Cl)c(Cl)c2)CC1 | C48926975_decoy | CXCR4 | Decoy | 0 | -8.57366 | -7.68 | -1.54 | -7.110509 | 83,017 |
NC(=O)[C@@H]1CCC[NH+](CC(=O)c2ccc(Br)s2)C1 | C35036803_decoy | MK14 | Decoy | 0 | -7.91978 | -5.82 | -2.51 | -6.257061 | 158,777 |
COc1ccc(-c2csc3nc(C[NH+](Cc4ccccc4)C[C@H](O)COC(C)C)[nH]c(=O)c23)cc1OC | C36205927_decoy | MK14 | Decoy | 0 | -8.73408 | -7.08 | -2.1 | -7.943278 | 162,293 |
Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2 | C46901025_decoy | WEE1 | Decoy | 0 | -9.24237 | -9.69 | -2.05 | -8.48555 | 115,192 |
CN(CCC1=NO[C@@H]([C@H]2C=c3cc(Cl)ccc3=[NH+]2)N1)C(=O)C1CCCCC1 | C64678753_decoy | MK14 | Decoy | 0 | -6.08476 | -4.91 | -2.61 | -3.022051 | 166,913 |
Cc1noc(/C=C/c2ccc(Br)cc2)c1[N+](=O)[O-] | C00359544_decoy | MK14 | Decoy | 0 | -6.42563 | -4.38 | -0.03 | -3.049022 | 188,476 |
NS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Oc2ccccc2)c1 | C22410264_decoy | WEE1 | Decoy | 0 | -9.55904 | -7.9 | -0.51 | -8.325872 | 113,484 |
CC(C)C[C@H]1CC(=O)O[C@@]1(C)C(=O)CSC1[NH+]=c2ccccc2=[NH+]1 | C63720238_decoy | CXCR4 | Decoy | 0 | -8.59363 | -7.93 | -1.12 | -6.886236 | 85,871 |
COc1cc(C=NNc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1OCc1ccccc1 | C12419476_decoy | MK14 | Decoy | 0 | -6.9424 | -5.84 | -3.98 | -3.515141 | 175,630 |
O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1cc(Cl)cc(Cl)c1 | C19961918_decoy | WEE1 | Decoy | 0 | -9.62913 | -8.77 | -3.79 | -7.994778 | 112,111 |
COCCn1/c(=N/C(C)=O)sc2cc(Cl)cc(Cl)c21 | C04253819_decoy | MK14 | Decoy | 0 | -6.63935 | -3.65 | -1.04 | -2.945213 | 191,423 |
CC[NH+](CC)CCC[C@@H](C)N(CC1=CC[C@H]2C[C@@H]1C2(C)C)C(=O)Nc1ccccc1Br | C16424389_decoy | MK14 | Decoy | 0 | -6.83433 | -4.11 | -2.99 | -3.379876 | 175,780 |
CCOc1ccc(-n2c(=O)[nH]c([O-])c([C@H]3[NH2+]CCc4c3[nH]c3ccc(OC)cc43)c2=O)cc1 | C20611465_decoy | MK14 | Decoy | 0 | -7.23789 | -5.63 | -0.83 | -4.338696 | 176,653 |
Cc1cc(N)nc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)n1 | C07049184_decoy | MK14 | Decoy | 0 | -6.96568 | -5.71 | -1.86 | -4.001451 | 173,782 |
CC[NH+]1CCN(Cc2cccc(OC[C@H](O)C[NH+](C)C3CCCCC3)c2)CC1 | C22920192_decoy | MK14 | Decoy | 0 | -8.92259 | -4.9 | -2.32 | -3.795992 | 161,685 |
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COS(C)(=O)=O)O1 | C12875811_decoy | MK14 | Decoy | 0 | -7.65239 | -7.47 | -1.59 | -5.963718 | 189,183 |
CC[C@]1(C)Cc2c(sc3nc(SCC(=O)Nc4ccc(C)cc4)nc(N)c23)CO1 | C01239385_decoy | MK14 | Decoy | 0 | -8.72988 | -4.57 | -1.01 | -3.736355 | 193,272 |
C[C@@H]1C[NH+](C)[C@@H](C)C[C@]1(O)C#CCOc1c(Br)cc(Br)cc1Br | C39774297_decoy | MK14 | Decoy | 0 | -9.32108 | -4.37 | -2.21 | -4.200487 | 172,700 |
O=C1NC2(CCN(c3[nH+]cc(C(F)(F)F)cc3Cl)CC2)NN1c1ccccc1 | C01389454_decoy | MK14 | Decoy | 0 | -6.19763 | -6.05 | -3.71 | -2.761568 | 171,922 |
CCOc1ccc([C@H]2NC(=O)c3oc4ccc(CC)cc4c(=O)c32)cc1 | C38702822_decoy | MK14 | Decoy | 0 | -8.81032 | -5.07 | -1.13 | -4.193957 | 176,448 |
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(O)cc2)N3)c(C)c1 | C20679659_decoy | MK14 | Decoy | 0 | -6.20572 | -5.91 | -4.25 | -4.14959 | 177,638 |
C=C(C)COc1cc(C)cc2c1[C@@H](C)[C@H](CC(=O)NCCC1=c3cc(OC)ccc3=[NH+]C1)C(=O)O2 | C64600404_decoy | MK14 | Decoy | 0 | -5.78703 | -5.55 | -3.36 | -3.41683 | 164,871 |
CSc1nc(NC(N)=O)c2c3c(sc2n1)C[C@H](C(C)(C)C)CC3 | C02283545_decoy | MK14 | Decoy | 0 | -7.39507 | -3.8 | -1.13 | -3.785821 | 186,327 |
COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3[C@H](O)C(=O)[C@@]21C | C43759643_decoy | MK14 | Decoy | 0 | -7.06657 | -4.87 | -2.28 | -3.295537 | 185,563 |
CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1nnc(-c2ccc(N(C)C)cc2)s1 | C35729131_decoy | MK14 | Decoy | 0 | -6.36596 | -6.75 | -3.56 | -5.117642 | 181,942 |
O=C(Nc1ccc(SC[C@H]2[NH+]=c3ccccc3=[NH+]C2=O)cc1)c1ccccc1F | C63751810_decoy | CXCR4 | Decoy | 0 | -8.6941 | -7.46 | -2.71 | -6.90489 | 85,325 |
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2[nH]ncc2c1 | CHEMBL495902_active | MK14 | Active | 1 | -8.96813 | -5.94 | -0.45 | -5.05482 | 157,753 |
CCOC(=O)[C@H]([NH3+])Cc1cc(Br)c(C)c([N+](=O)[O-])c1O | C44362114_decoy | MK14 | Decoy | 0 | -8.65746 | -4.3 | -1.49 | -4.294919 | 166,541 |
CC[NH+]1CCC[C@@H]1CNC(=O)CCC1CC[NH+](C2CCSCC2)CC1 | C12203546_decoy | MK14 | Decoy | 0 | -8.35755 | -4.77 | -3.86 | -3.642683 | 160,925 |
NC(=O)[C@H]([NH2+][C@@H]1CCCc2cc(OC(F)F)ccc21)c1ccc(F)cc1 | C66940365_decoy | MK14 | Decoy | 0 | -6.0291 | -7.81 | -2 | -4.245762 | 166,169 |
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3nc(-c4ccc(Cl)cc4Cl)cs3)C2)cc1 | C14021394_decoy | WEE1 | Decoy | 0 | -9.49497 | -8.82 | -2.05 | -8.295169 | 114,867 |
O=S(=O)(/N=C1\N=c2ccccc2=[NH+][C@@H]1Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 | C39977233_decoy | MK14 | Decoy | 0 | -7.12088 | -5.12 | -3.09 | -3.206048 | 187,862 |
CC[C@H](NC(=O)N[C@@H](C)c1sc(C)nc1C)C(C)C | C49247623_decoy | CXCR4 | Decoy | 0 | -7.8937 | -6.82 | -2.28 | -7.393949 | 83,468 |
CC[C@H](C)[NH2+]Cc1cc(Br)ccc1OCC(N)=O | C20873076_decoy | CXCR4 | Decoy | 0 | -7.77123 | -6.91 | -0.93 | -8.408124 | 84,491 |
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccco1 | C02411878_decoy | WEE1 | Decoy | 0 | -9.03124 | -6.78 | 0.1 | -8.13523 | 113,511 |
O=C1c2ccccc2[C@H](c2c(-c3ccc(Cl)cc3Cl)[nH]c3ccccc23)N1C[C@H]1CCCO1 | C13943863_decoy | MK14 | Decoy | 0 | -6.68842 | -4.79 | -4.12 | -3.1726 | 193,432 |
O=S(=O)(/N=C1\CCCCCN1)c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1 | C16154816_decoy | WEE1 | Decoy | 0 | -9.13386 | -9.07 | -2.19 | -8.360625 | 115,976 |
CC[NH+](CCCNC(=O)c1sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c2c1C)Cc1ccccc1 | C10013316_decoy | MK14 | Decoy | 0 | -9.0172 | -6.17 | -1.7 | -5.188671 | 179,827 |
C/C(=N\NC(=[NH2+])S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)c1ccc(-c2ccccc2)cc1 | C59489336_decoy | WEE1 | Decoy | 0 | -9.32348 | -6.46 | -1.64 | -5.360728 | 114,938 |
COc1cc(OC)c(/C=N/NC(=O)CCC(=O)Nc2ccc(Cl)cc2C)cc1Br | C20352513_decoy | MK14 | Decoy | 0 | -8.26108 | -4.64 | -3.26 | -3.810195 | 169,041 |
COC(=O)[C@H]1[NH+]=c2ccccc2=C1NC(=O)[C@@H](C)N1CC[NH+](C2CCCCC2)CC1 | C38603886_decoy | MK14 | Decoy | 0 | -7.956 | -5.81 | -3.53 | -3.401047 | 167,688 |
CCOc1cc(/C=C/C(=O)N(CC(C)C)c2c(N)n(CC(C)C)c(=O)[nH]c2=O)cc(Cl)c1OC | C22922899_decoy | MK14 | Decoy | 0 | -6.6084 | -4.5 | -2.73 | -3.286356 | 184,990 |
CCOc1cc([C@@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccco2)ccc1OCCC(C)C | C39839665_decoy | MK14 | Decoy | 0 | -6.52228 | -5.33 | -2.61 | -3.519503 | 174,259 |
O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCc2ccccc21 | C00969219_decoy | MK14 | Decoy | 0 | -6.92119 | -5.55 | -1.62 | -3.953162 | 191,376 |
O=C(C[NH+]1CCN(CC(=O)N2CCCCC2)CC1)Nc1ccccc1Sc1ccccc1 | C27376055_decoy | MK14 | Decoy | 0 | -7.83445 | -8.67 | -3.84 | -7.114202 | 192,342 |
C[C@H]1[NH+]=c2ccccc2=C1SCCNC(=O)COc1ccc2ccccc2c1 | C63437488_decoy | MK14 | Decoy | 0 | -8.54514 | -5.47 | -2.36 | -4.347341 | 187,666 |
CCOc1cc(C[NH2+]C(C)(C)C)c(Br)cc1OCC(N)=O | C36612901_decoy | CXCR4 | Decoy | 0 | -7.72634 | -6.4 | -2.95 | -6.933279 | 84,449 |
COc1ccc(Cn2nnnc2C[NH+](CCc2ccccc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1 | C12833060_decoy | MK14 | Decoy | 0 | -5.41674 | -5.66 | -3.83 | -3.293346 | 181,384 |
NC(=O)COc1ccc(Br)cc1C[NH2+]C1C2CC3CC(C2)CC1C3 | C20873029_decoy | MK14 | Decoy | 0 | -6.60241 | -6.71 | -1.57 | -3.796279 | 165,381 |
COC(=O)c1c(NC(=O)N(CCO)Cc2ccccc2)sc2c1CC(C)(C)OC2 | C06670368_decoy | MK14 | Decoy | 0 | -8.38564 | -4.84 | -3.49 | -5.189413 | 161,624 |
Cc1ccc(C)c(C[NH+]2CCN(c3nc(SCc4ccccc4)nc4sc5c(c34)CCCC5)CC2)c1 | C34756236_decoy | MK14 | Decoy | 0 | -9.6922 | -5.68 | -2.64 | -4.803266 | 187,834 |
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)NNC(=O)c1cc3c(s1)CCCC3)C2=O | C09584750_decoy | MK14 | Decoy | 0 | -9.03454 | -5.12 | -2.26 | -3.92157 | 181,706 |
NC(=[NH2+])c1cc2c(nc1Oc1ccc(Br)cc1)CCCC2 | C43410483_decoy | MK14 | Decoy | 0 | -7.39708 | -4.43 | -0.08 | -3.173249 | 167,594 |
C=CCSc1nnc(NC(=O)CSc2n[nH]c(N/N=C/c3cccc(Cl)c3)n2)s1 | C59019848_decoy | MK14 | Decoy | 0 | -9.63326 | -2.32 | -2.46 | -4.501576 | 182,118 |
Cc1ccc(O[C@@H](C)CNC(=O)[C@@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC23CC[NH2+]CC3)cc1 | C39665956_decoy | WEE1 | Decoy | 0 | -8.05234 | -5.26 | -4.03 | -5.794547 | 113,930 |
COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)ccc1OCc1ccccc1 | C00989001_decoy | WEE1 | Decoy | 0 | -8.33757 | -6.59 | -3.5 | -4.888852 | 113,156 |
CC(=O)OC[C@H]1O[C@@H](n2c(Cl)nc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | C04285495_decoy | MK14 | Decoy | 0 | -6.19173 | -4.07 | -2.41 | -3.048766 | 181,473 |
O=S1(=O)N=C(CN2CCN(S(=O)(=O)c3ccccc3F)CC2)Nc2ccccc21 | C24898861_decoy | MK14 | Decoy | 0 | -7.11864 | -5.93 | -1.9 | -3.311089 | 163,894 |
N#CC1=C(N)Oc2cc(OC(=O)c3sc4cccc(Cl)c4c3Cl)ccc2[C@H]1c1ccco1 | C38688477_decoy | WEE1 | Decoy | 0 | -9.69884 | -10.43 | -1.34 | -8.145626 | 116,942 |
CC[C@@H](C)CNC(=O)[C@H]1CN(C(=O)c2cccc3c2-c2ccccc2C3=O)CC12CC[NH2+]CC2 | C39605778_decoy | MK14 | Decoy | 0 | -7.11491 | -7.95 | -2.25 | -4.489002 | 161,491 |
O=C(N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)Nc1ccc(Br)cc1)Oc1ccccc1 | C63503164_decoy | MK14 | Decoy | 0 | -6.13342 | -4.35 | -5.43 | -2.979268 | 191,814 |
CC1(C)[C@H]2CC[C@]1(C)/C(=N\NC(=O)CO/N=C(/N)c1cccc(Cl)c1)C2 | C58370091_decoy | MK14 | Decoy | 0 | -6.20667 | -7.6 | -2.61 | -5.857573 | 160,510 |
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)C3CC[NH+](CCC#N)CC3)c2C(N)=O)C1 | C62039328_decoy | MK14 | Decoy | 0 | -9.80105 | -4.22 | -0.78 | -4.004132 | 174,409 |
CCCCCN[C@@H]1[NH+]=c2ccccc2=[NH+]/C1=N\S(=O)(=O)c1ccc(F)cc1 | C38971798_decoy | MK14 | Decoy | 0 | -9.55655 | -4.39 | -4.05 | -4.087297 | 160,939 |
CCc1ccc(OCC(=O)NC(=S)NNC(=O)COc2cc(C)ccc2C(C)C)c(Br)c1 | C13978616_decoy | MK14 | Decoy | 0 | -9.67772 | -5.37 | -3.41 | -4.806335 | 179,629 |
NC(=O)[C@H]1C[C@@H](O)C[NH+]1CC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1 | C67129005_decoy | MK14 | Decoy | 0 | -6.00242 | -5.62 | -2.97 | -3.458695 | 183,668 |
CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C([O-])C(=O)N2CCCn2ccnc2)c1 | C09357861_decoy | MK14 | Decoy | 0 | -7.40329 | -7.49 | -1.54 | -5.573886 | 186,078 |
Cc1ccc(N2/C(=N/C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 | C32504605_decoy | MK14 | Decoy | 0 | -8.34168 | -5.24 | -2.84 | -3.879838 | 163,899 |
COC(=O)[C@@H]1C2=C(C[C@@H](C)CC2)S[C@@H]1NC(=O)CSc1nc2c(c(=O)[nH]1)CCCC2 | C63527210_decoy | MK14 | Decoy | 0 | -8.17178 | -2.59 | -1.99 | -1.600646 | 175,916 |
CN(C)[C@@H](CNCc1cc(Cl)cc(Cl)c1O)c1ccco1 | C19995822_decoy | MK14 | Decoy | 0 | -8.8667 | -5.29 | -0.96 | -4.313689 | 177,905 |
C[C@@H](CCc1ccccc1)NC(=O)CN1C(=O)CN(C(=O)NCc2ccccc2)c2ccccc21 | C09588477_decoy | WEE1 | Decoy | 0 | -7.12517 | -9.46 | -3.02 | -9.659443 | 111,711 |
Cc1ccc(O[C@@H](C)CNC(=O)[C@@H]2CN(C(=O)c3ccccc3F)CC23CC[NH2+]CC3)cc1 | C39665904_decoy | MK14 | Decoy | 0 | -6.90193 | -5.59 | -1.46 | -4.403294 | 161,743 |
O=C(CC[C@H]1NN[C@@H](C(=O)Nc2ccccc2)S1)NCCC1=c2ccccc2=[NH+]C1 | C63686254_decoy | MK14 | Decoy | 0 | -6.94802 | -7.5 | -1.48 | -5.392488 | 183,663 |
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccc(Cl)cc1)[C@@H]2c1ccco1 | C15932181_decoy | MK14 | Decoy | 0 | -7.0154 | -4.82 | -0.69 | -3.133655 | 177,737 |
COc1ccc(OC)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OCC(C)C)cc2)C3)c1 | C21257150_decoy | MK14 | Decoy | 0 | -7.84086 | -5.08 | -1.8 | -3.615371 | 180,486 |
Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | CHEMBL366255_active | MK14 | Active | 1 | -9.55691 | -5.76 | -1.87 | -5.06006 | 157,687 |
O=C(N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)Nc1ccc2c(c1)OCCO2)OCc1ccccc1 | C64218958_decoy | MK14 | Decoy | 0 | -7.13909 | -5.79 | -2.53 | -4.509987 | 173,120 |
O=C(NC(=S)Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 | C09404669_decoy | WEE1 | Decoy | 0 | -10.4234 | -9.97 | -2.26 | -13.316315 | 111,814 |
O=Cc1cc(Cl)cc(Cl)c1OC(=O)C1CCCCC1 | C14017570_decoy | MK14 | Decoy | 0 | -8.16999 | -7.27 | -4.45 | -3.557621 | 187,590 |
O=C(CSc1n[nH]c(N/N=C/c2c[nH]c3ccccc23)n1)N(C1CCCCC1)C1CCCCC1 | C20833009_decoy | MK14 | Decoy | 0 | -9.41828 | -5.1 | -3.33 | -4.514862 | 181,138 |
CC[C@@H](C)[NH2+]CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)c(C)c1 | C36094703_decoy | MK14 | Decoy | 0 | -7.67273 | -5.93 | -1.09 | -4.207515 | 187,643 |
COc1cc(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)c(C(N)=O)cc1OC | C60204830_decoy | WEE1 | Decoy | 0 | -9.53033 | -9.09 | -2.11 | -8.387231 | 114,500 |
CCN/C([O-])=C/C1=CSC2=NC(CC)=C(C(=O)OC)[C@H](c3ccc(OCc4ccccc4)c(OC)c3)N12 | C35705220_decoy | MK14 | Decoy | 0 | -6.7694 | -6.37 | -2.75 | -3.998202 | 186,097 |
CCOC(=O)[C@H]1[NH+]=c2ccc(F)cc2=C1NC(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1 | C38592132_decoy | MK14 | Decoy | 0 | -6.26205 | -6.61 | -1.76 | -4.669992 | 162,076 |
CC(C)C[NH+](CC/C(N)=N/O)Cc1cc(F)ccc1Br | C43418807_decoy | CXCR4 | Decoy | 0 | -8.69016 | -7.83 | -2.31 | -9.147596 | 84,660 |
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