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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
CSC1=C[C@H]2C[NH+]3N[P@@](=O)(c4ccccc4O)OC[C@@H]3C[C@@H]2C=C1S(=O)(=O)Oc1ccccc1 | C39467574_decoy | WEE1 | Decoy | 0 | -9.36474 | -6.19 | -2.51 | -5.61925 | 111,668 |
Cc1nc2cc(NC(=O)[C@@H]3C[C@H](Sc4nc5ccccc5[nH]4)C[NH+]3CC3CCCCC3)ccc2s1 | C11912044_decoy | MK14 | Decoy | 0 | -8.1535 | -7.47 | -4.22 | -5.495209 | 160,778 |
C[C@@H](NC(=O)CCCNC(=O)C(C)(C)C)c1cc(F)c(Cl)cc1Cl | C55473307_decoy | MK14 | Decoy | 0 | -8.5676 | -5.35 | -3.7 | -4.292043 | 178,917 |
Cc1ccc(/C=C2/Sc3ccc(C(=O)N[C@@H](C)CCc4ccccc4)cc3NC2=O)cc1 | C20355261_decoy | MK14 | Decoy | 0 | -9.29305 | -5.57 | -0.26 | -4.426999 | 169,198 |
CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1[C@H]1C[C@@H]1c1ccc(Cl)cc1 | C20214320_decoy | MK14 | Decoy | 0 | -9.85994 | -6.87 | -2.49 | -5.143501 | 179,445 |
CCCCNC(=O)[C@@H]1[NH+]=c2cc(C)ccc2=C1Sc1ccc(Cl)cc1 | C63530669_decoy | MK14 | Decoy | 0 | -6.13279 | -4.18 | -1.37 | -2.994521 | 167,266 |
Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NC(C)(C)C)CC1)O[C@@H](C)C(=O)N2 | C32958862_decoy | WEE1 | Decoy | 0 | -8.3912 | -8.74 | -1.03 | -12.980782 | 112,325 |
CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1 | C13565560_decoy | WEE1 | Decoy | 0 | -7.89908 | -8.8 | -2.87 | -7.794933 | 116,312 |
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccc(Cl)cc1 | C04994420_decoy | MK14 | Decoy | 0 | -7.27285 | -5.23 | -0.86 | -3.382341 | 177,680 |
C#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2ccc(Cl)c(Cl)c21 | C08957807_decoy | MK14 | Decoy | 0 | -10.2527 | -4.91 | -1.07 | -3.83261 | 181,274 |
C[C@@H]1CCC[NH+]([C@@H](C)CNC(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 | C46364863_decoy | MK14 | Decoy | 0 | -6.87528 | -4.97 | -3.5 | -3.394114 | 161,351 |
COc1ccc(-c2n[nH]c(SCC(=O)N3N=C(c4cccs4)C[C@@H]3c3cccs3)n2)cc1 | C24639616_decoy | MK14 | Decoy | 0 | -7.89815 | -5.34 | -3.63 | -4.021052 | 185,941 |
O=[N+]([O-])c1ccccc1[C@@H]1Nc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2[C@@H]2C=CC[C@H]21 | C20713111_decoy | MK14 | Decoy | 0 | -6.94793 | -6.71 | -0.28 | -4.652745 | 177,541 |
Cc1ccc(C)c(OCC(=O)NNC(=S)NCC(F)(F)F)c1 | C64081048_decoy | MK14 | Decoy | 0 | -6.38821 | -5.37 | -3.23 | -3.402907 | 179,167 |
Cc1cc(C)c2c(N)c(C(=O)O[C@@H](C)C(=O)Nc3ccccc3-c3ccccc3)sc2n1 | C10645082_decoy | MK14 | Decoy | 0 | -5.72179 | -6.16 | -2.01 | -3.580807 | 193,316 |
Cc1ccccc1NC(=O)[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)C(c1ccccc1)c1ccccc1 | C63182518_decoy | MK14 | Decoy | 0 | -6.37927 | -5.7 | -3.65 | -3.648637 | 189,709 |
CCOC(=O)c1c(NC(=O)CO/N=C2\C=CN=C3[C@H]2C(=O)N(C)C(=O)N3C)sc2c1CCCC2 | C39729162_decoy | MK14 | Decoy | 0 | -6.75691 | -5.52 | -3.91 | -3.71108 | 193,116 |
COc1cc2c3c(c1OC)Cc1cc(=O)c(OC)cc(c1-3)[C@H](NC(=O)C(F)(F)F)CC2 | C22067278_decoy | MK14 | Decoy | 0 | -6.48843 | -6.1 | -1.3 | -3.664077 | 174,941 |
O=C(N/N=C/c1nc(-c2ccccc2)oc1Cl)c1cc2ccccc2cc1O | C59378365_decoy | MK14 | Decoy | 0 | -8.21682 | -5.55 | -2.48 | -3.784958 | 180,465 |
NC(=O)c1c(NC(=O)CSc2nnc(N3CCCCC3)n2-c2ccccc2)sc2c1CCCC2 | C12543749_decoy | MK14 | Decoy | 0 | -6.93032 | -5.36 | -3.46 | -4.827085 | 186,635 |
CC(C)(C)NC(=O)[C@@H](c1ccc(O)cc1)N(Cc1ccco1)C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1 | C36493995_decoy | MK14 | Decoy | 0 | -6.1913 | -5.78 | -4.35 | -3.769867 | 181,948 |
C[C@@H]1NN(CC(=O)NCC2[NH+]=c3ccccc3=[NH+]2)[C@@H](C)[C@H]1Br | C63529250_decoy | CXCR4 | Decoy | 0 | -8.35992 | -8.57 | -3.11 | -8.359797 | 83,725 |
CCCCOc1c(Cl)cc([C@@H](C[NH3+])[NH+]2CCCC2)cc1OC | C32087752_decoy | CXCR4 | Decoy | 0 | -8.61423 | -6.45 | -4.13 | -8.068327 | 82,987 |
CCOC(=O)C1=C(CN2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)N[C@H]1c1cccs1 | C57416069_decoy | MK14 | Decoy | 0 | -8.86059 | -6.37 | -1.28 | -4.749826 | 181,163 |
O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCC(=O)N1CCOCC1 | CHEMBL486101_active | WEE1 | Active | 1 | -12.6906 | -13.17 | -0.56 | -14.39005 | 110,881 |
COc1ccc([C@]2(C)NC(=O)N(CC(=O)NNC(=O)[C@H](C)Oc3ccc4ccccc4c3)C2=O)cc1 | C18051050_decoy | MK14 | Decoy | 0 | -6.28265 | -5.22 | -3.51 | -3.88933 | 166,390 |
Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)NC4(C#N)CCCCC4)nnc23)c1C | C22021883_decoy | MK14 | Decoy | 0 | -9.00997 | -6.15 | -2.87 | -4.980108 | 168,249 |
COc1cc2c(c3oc(=O)c(CC(=O)Nc4cccc(F)c4)c(C)c13)CCC(C)(C)O2 | C13689773_decoy | MK14 | Decoy | 0 | -6.5287 | -6.28 | -1.24 | -3.98798 | 189,932 |
COC(=O)[C@@H]1[NH+]=c2cc(OC)ccc2=C1NC(=O)CCN1CC[NH+](C2CCCCC2)CC1 | C38664286_decoy | CXCR4 | Decoy | 0 | -8.83893 | -7.93 | -0.27 | -10.170876 | 82,792 |
CCCOc1ccc(/C=C2\S/C(=N\c3ccc(C)cc3O)NC2=O)cc1 | C16937247_decoy | MK14 | Decoy | 0 | -9.07244 | -7.99 | -1.27 | -7.216169 | 186,437 |
C[C@H](C(=O)Nc1sccc1C(N)=O)[NH+]1CCC(c2nc3ccccc3s2)CC1 | C08533047_decoy | MK14 | Decoy | 0 | -9.23538 | -5.34 | -1.17 | -5.102682 | 159,476 |
CC(=O)NC1=C(C#N)[C@H](c2ccccc2Cl)c2c(ccc3ccccc23)O1 | C36612729_decoy | MK14 | Decoy | 0 | -6.23752 | -7.28 | -4.78 | -3.651184 | 159,758 |
Cc1ccc(OC[C@H](O)C[NH2+]CCC[NH+](C)C)c(Br)c1 | C37851710_decoy | CXCR4 | Decoy | 0 | -8.65036 | -6.37 | -1.06 | -9.178292 | 85,711 |
Oc1cccc([C@@H]2c3[nH]c4ccccc4c3CCN2Cc2cccc3nccnc23)c1 | C20785381_decoy | MK14 | Decoy | 0 | -7.36532 | -5.99 | -1.73 | -3.428764 | 186,394 |
CNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)s3)ns2)o1 | C67174443_decoy | WEE1 | Decoy | 0 | -10.0226 | -8.38 | -0.21 | -8.357847 | 112,302 |
CNS(=O)(=O)c1cccc([C@H](C)NC(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)c1 | C67469723_decoy | MK14 | Decoy | 0 | -8.79136 | -2.85 | -2.6 | -4.895265 | 192,571 |
O=C1S/C(=C/c2ccccc2)C(=O)N1C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 | C06445969_decoy | MK14 | Decoy | 0 | -7.61343 | -5.66 | -1.7 | -3.615121 | 173,036 |
CC1(C)CN(I)C(=O)N1CC1(C2CCCCC2)CCN(Cl)CC1 | C39486982_decoy | MK14 | Decoy | 0 | -7.98734 | -4.39 | -3.4 | -2.596616 | 172,313 |
C[C@@H](C(=O)NC(N)=O)[NH+](C)Cc1ccc(OCc2ccc(Cl)cc2)cc1 | C12905607_decoy | CXCR4 | Decoy | 0 | -8.52366 | -7.86 | -2.15 | -7.651403 | 84,843 |
COc1cc(C)cc2oc(=O)c(CC(=O)NCC3(N4CC[NH+](C)CC4)CCCCC3)c(C)c12 | C22933392_decoy | MK14 | Decoy | 0 | -6.98085 | -5.74 | -2.28 | -3.496092 | 165,307 |
COc1ccc2c(c1)=C1CCN(C(=O)Nc3cccc(SC)c3)[C@@H](c3ccc(F)cc3)[C@H]1[NH+]=2 | C64623204_decoy | MK14 | Decoy | 0 | -7.28339 | -5.13 | -1.87 | -4.202542 | 170,470 |
c1cncc(-c2nc(Sc3ncnc4sccc34)c3c4c(sc3n2)CCC4)c1 | C13008286_decoy | MK14 | Decoy | 0 | -6.96806 | -5.36 | -4.93 | -3.133958 | 170,044 |
Cc1ccc(CN2C(=O)[C@@]3(CC(=O)Nc4[nH]ncc43)c3ccccc32)cc1 | C20744491_decoy | MK14 | Decoy | 0 | -5.9201 | -7.91 | -0.71 | -3.462862 | 170,404 |
Cc1ccc(CNC(=O)[C@H]2CN(C(=O)Cc3ccc(C)cc3)CC23CC[NH2+]CC3)cc1 | C39634443_decoy | MK14 | Decoy | 0 | -7.44884 | -4.72 | -2.16 | -3.449947 | 173,340 |
CCn1c(NCCc2ccccc2)c(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)c(C)c(C#N)c1=O | C39851329_decoy | MK14 | Decoy | 0 | -3.07311 | -5.53 | -2.98 | -2.596725 | 180,961 |
Cc1cc(S(=O)(=O)N2CCCC2)ccc1N | C11755771_decoy | WEE1 | Decoy | 0 | -6.69184 | -6.78 | -2.12 | -6.661724 | 116,959 |
Cc1cc(I)ccc1NC(=O)CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O | C36020495_decoy | MK14 | Decoy | 0 | -7.384 | -6.6 | -3.79 | -4.310054 | 162,256 |
C[C@@H](OC(=O)c1ccccc1O)C(=O)Nc1nc(-c2ccccc2)cs1 | C03301246_decoy | MK14 | Decoy | 0 | -7.78588 | -5.41 | -1.69 | -4.542876 | 165,727 |
O=C(CSc1nc2ccc(NC(=O)C(F)(F)F)cc2s1)c1ccc([N+](=O)[O-])cc1 | C59857640_decoy | MK14 | Decoy | 0 | -6.9554 | -5.57 | -0.77 | -3.803545 | 191,569 |
CC[C@@H]([NH3+])Cc1cc(Cl)ccc1OCCn1cc[nH+]c1C | C49331401_decoy | CXCR4 | Decoy | 0 | -7.80665 | -6.91 | -0.5 | -8.963072 | 83,019 |
O=C(Nc1ccc(CCC2[NH+]=c3ccccc3=[NH+]2)cc1)[C@@H]1Cc2ccccc2OC1=O | C63600656_decoy | MK14 | Decoy | 0 | -8.12668 | -5.97 | -2.65 | -4.661044 | 162,107 |
Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccc5c(c4)OCCO5)ccc3o2)cc1C | C14269416_decoy | WEE1 | Decoy | 0 | -11.3164 | -10.26 | -3.34 | -9.200467 | 113,669 |
COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(C(C)C)cc3)[nH]c2=O)cc1Cl | C20861025_decoy | MK14 | Decoy | 0 | -8.34641 | -5.29 | -2.81 | -4.413209 | 183,992 |
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O | C34657459_decoy | MK14 | Decoy | 0 | -8.27642 | -5.93 | -3.1 | -4.301587 | 180,638 |
Cc1ccc(NC(=O)[C@@H]2C(=O)C[C@](C)(O)[C@@H](C(=O)Nc3ccc(C)cc3C)[C@H]2c2ccncc2)c(C)c1 | C35074101_decoy | MK14 | Decoy | 0 | -7.33237 | -5.06 | -3.53 | -3.549128 | 177,807 |
O=S(=O)(N[C@@H]1CCCC[C@H]1O)c1ccc2c(c1)CCCN2 | C52010982_decoy | WEE1 | Decoy | 0 | -8.75393 | -8.71 | -1.52 | -7.533231 | 112,686 |
O=C(C[C@@H]1C(=O)NCC[NH+]1Cc1ccc2ccccc2c1)NCCc1cscn1 | C20514814_decoy | MK14 | Decoy | 0 | -9.15749 | -5.17 | -3.36 | -4.26055 | 192,489 |
C[C@H](NC(=O)/C(C#N)=c1\s/c(=C/c2ccc(-c3ccccc3)o2)c(=O)n1-c1ccccc1)c1ccccc1 | C08828082_decoy | MK14 | Decoy | 0 | -7.1442 | -7.17 | -3.64 | -4.366441 | 179,526 |
CCCCn1cnc2sc3c(c2c1=O)CC[C@H]([NH2+]CC1(N2CC[NH+](C)CC2)CCCCC1)C3 | C23361557_decoy | MK14 | Decoy | 0 | -9.27989 | -6.75 | -1.97 | -8.59509 | 162,094 |
Cc1ccc(C(=O)N2CCN(c3ccc(NC(=S)NC(=O)c4cc(C)cc(C)c4)cc3)CC2)cc1 | C22744656_decoy | WEE1 | Decoy | 0 | -7.95514 | -8.29 | -3.09 | -5.935879 | 115,251 |
C=CCOc1cccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C(C)(C)C)cc4)ccc32)c1 | C38684582_decoy | MK14 | Decoy | 0 | -7.88246 | -6.23 | -4.07 | -5.473788 | 181,254 |
C[C@]12C[C@H]([NH+]3CCOCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@@H]([NH+]3CCCC3)C[C@@H]12 | C22011078_decoy | MK14 | Decoy | 0 | -7.97624 | -5.22 | -2.14 | -3.143516 | 159,776 |
Cc1cc(O)c(CN2CCN(c3cccc[nH+]3)CC2)c2c1C(=O)/C(=C/c1cccc(Br)c1)O2 | C41585847_decoy | MK14 | Decoy | 0 | -7.57606 | -6.1 | -1.54 | -3.602247 | 172,911 |
CC(=O)N(CCC1=c2ccccc2=[NH+][C@@H]1C)[C@@H](C(=O)Nc1c(C)cccc1C)c1ccc(Cl)cc1 | C63506923_decoy | MK14 | Decoy | 0 | -5.58568 | -4.93 | -4.11 | -4.007099 | 161,567 |
Nc1c(Nc2ccc(Br)cc2)ncnc1Oc1ccc2ccccc2c1 | C40687825_decoy | MK14 | Decoy | 0 | -6.52834 | -5.55 | -0.69 | -3.407949 | 191,355 |
Cc1cc(C)c(NC(=O)CSCC2[NH+]=c3ccccc3=[NH+]2)c(C)c1 | C63533476_decoy | CXCR4 | Decoy | 0 | -8.46707 | -8.96 | -2.58 | -8.843314 | 83,825 |
Cc1ccc(OCCOc2ccc(Br)cc2/C=N\O)c(C)c1 | C11828215_decoy | MK14 | Decoy | 0 | -8.21062 | -5.08 | -3.04 | -4.497488 | 188,145 |
CC(C)CC(=O)NNC(=O)c1nn(-c2ccc(F)cc2)c2c1CCCCC2 | C14337510_decoy | MK14 | Decoy | 0 | -7.42166 | -4.89 | -1.74 | -4.394069 | 178,784 |
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(OCc2ccccc2)cc1 | C23411418_decoy | MK14 | Decoy | 0 | -6.82793 | -5.96 | -1.17 | -3.335398 | 186,395 |
CC(C)(C)c1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)[C@@H]2C(=O)c2cccs2)cc1 | C11024106_decoy | MK14 | Decoy | 0 | -7.29304 | -4.69 | -1.11 | -3.358036 | 177,282 |
O=C(/C=C1/CS[C@H](SCC(=O)Nc2ccc(Cl)cc2)N1)NCCC1=c2ccccc2=[NH+]C1 | C64652821_decoy | CXCR4 | Decoy | 0 | -11.3813 | -8.38 | -4.71 | -4.879737 | 82,678 |
NNC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)C12CC3CC(CC(C3)C1)C2 | C05073739_decoy | MK14 | Decoy | 0 | -6.29627 | -5.26 | -2.61 | -4.136363 | 190,673 |
CSc1nncn1-c1cccc(NS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)c1 | C12521416_decoy | MK14 | Decoy | 0 | -7.023 | -6.03 | -3.59 | -3.527917 | 172,039 |
CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)Nc1ccc(C(C)C)cc1 | C35374841_decoy | MK14 | Decoy | 0 | -8.58669 | -5.28 | -2.93 | -5.105722 | 187,353 |
CN(C)C(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccccn4)n3)[nH]2)OC1 | CHEMBL309802_active | MK14 | Active | 1 | -7.21481 | -5.83 | -3.07 | -4.57871 | 157,367 |
CCOc1cc(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)[NH2+]C3(C)C)cc(OCC)c1OCC | C38806066_decoy | MK14 | Decoy | 0 | -10.2637 | -4.92 | -2.64 | -5.924496 | 168,346 |
Nc1c[nH+]c2ccc(Br)cc2c1NC[C@@H]1CCOC1 | C61146737_decoy | MK14 | Decoy | 0 | -5.90748 | -4.54 | -0.82 | -2.732288 | 167,565 |
NC(=S)C1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(Br)cc1 | C05954980_decoy | MK14 | Decoy | 0 | -7.39743 | -6.61 | -0.44 | -3.5269 | 174,025 |
CC[C@@H](C)NC(=O)NCCc1cc2cc(OC)c(Cl)cc2[nH]c1=O | C62222594_decoy | MK14 | Decoy | 0 | -6.67933 | -4.65 | -1.53 | -3.423275 | 189,108 |
C[NH+](CCNC(=O)CC1CCN(C(=O)[C@H]2C=c3ccccc3=[NH+]2)CC1)C1CCCCC1 | C63737892_decoy | MK14 | Decoy | 0 | -8.43249 | -7.28 | -4.32 | -4.771745 | 168,151 |
CCC[C@@H](C)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccc(C)cc23)C2(CC[NH2+]CC2)C1 | C39655791_decoy | MK14 | Decoy | 0 | -6.38407 | -6.85 | -1.9 | -4.127036 | 174,396 |
Cc1cc(C)c(NC(=O)CNC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)c(C)c1 | C36727634_decoy | MK14 | Decoy | 0 | -7.66916 | -5.92 | -2.94 | -5.397191 | 168,697 |
CCOC(=O)C1=C(C)N=C2SC(/C([O-])=N/c3ccc(Cl)cc3)=CC(=O)N2[C@H]1c1cc(OC)c(OC)c(OC)c1 | C01442109_decoy | MK14 | Decoy | 0 | -7.87037 | -4.39 | -3.26 | -3.801173 | 186,117 |
CCOC(=O)c1c(/[NH+]=c2\oc3ccccc3cc2C(=O)Nc2ccccc2F)sc2c1CCCC2 | C02088698_decoy | MK14 | Decoy | 0 | -6.98949 | -5.22 | -4.33 | -3.528244 | 191,816 |
CC(C)c1ccc(O[C@@H](C)C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2cccc(Cl)c2)cc1 | C38651251_decoy | MK14 | Decoy | 0 | -7.69538 | -6.21 | -2.62 | -5.334109 | 180,645 |
CC[C@H]1CO[C@@H](C)CN1[C@@H](c1cccc(Br)c1)[C@H]([NH3+])CC | C43020720_decoy | MK14 | Decoy | 0 | -6.27025 | -3.59 | -1.26 | -2.821775 | 159,381 |
C[C@H]([NH3+])[C@@H]1CCCCN1C(=O)c1cc(Br)cn1C1CC1 | C63192800_decoy | MK14 | Decoy | 0 | -8.23451 | -5.37 | -1.97 | -3.781508 | 158,820 |
CCOC(=O)c1c(NC(=O)[C@@H]2COc3ccccc3C2)sc2c1CCCC2 | C08843833_decoy | MK14 | Decoy | 0 | -7.79191 | -4.78 | -3.61 | -4.056593 | 190,738 |
O=C(Nc1nc2c(s1)CC[C@@H]2C(=O)NCC1CCCCC1)c1ccc2c(c1)OCO2 | C09300964_decoy | WEE1 | Decoy | 0 | -8.72505 | -9.66 | -1.27 | -12.595888 | 110,911 |
Cc1cc(C(=O)[O-])cc(S(=O)(=O)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)c1C | C13078648_decoy | WEE1 | Decoy | 0 | -8.31591 | -10.57 | -1.67 | -8.717688 | 113,457 |
C=CCOc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@@H]4COc5ccccc5O4)ccc32)c1 | C38701061_decoy | MK14 | Decoy | 0 | -7.54872 | -7.01 | -2.36 | -4.522736 | 191,152 |
C[C@]12C(=O)N(CCCCCO)CC(=O)N1C[C@@H](c1ccc(Br)cc1)C1=c3ccccc3=[NH+][C@@H]12 | C63372754_decoy | MK14 | Decoy | 0 | -8.19171 | -7.06 | -1.78 | -5.795241 | 179,868 |
C=CC[NH+](CC=C)Cc1c(O)ccc2c(=O)c(Oc3ccccc3Cl)c(C(F)(F)F)oc12 | C01871080_decoy | MK14 | Decoy | 0 | -8.20128 | -5.68 | -4.16 | -3.785543 | 180,674 |
Cc1ccc(-c2csc3nc(CSc4nc(-c5ccccc5F)n[nH]4)[nH]c(=O)c23)s1 | C57781985_decoy | MK14 | Decoy | 0 | -9.05144 | -8.37 | -2.6 | -8.060128 | 177,114 |
C[C@@H](OC[C@@H](O)C[NH+](C)CC(=O)NC(C)(C)C)c1ccc(Cl)cc1 | C53402338_decoy | CXCR4 | Decoy | 0 | -8.48918 | -7.54 | -2.1 | -10.17889 | 86,010 |
C[C@H](S[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1c1ccc(Cl)cc1)C(=O)Nc1cccc(Cl)c1 | C39945691_decoy | WEE1 | Decoy | 0 | -8.87723 | -9.43 | -2.87 | -7.953338 | 111,498 |
Nc1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1Sc1cccc2cccnc12 | C40799886_decoy | MK14 | Decoy | 0 | -6.32661 | -7.55 | -1.77 | -5.353741 | 193,313 |
O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NC[C@H](c1ccccc1Cl)[NH+]1CCCC1 | C27345455_decoy | MK14 | Decoy | 0 | -6.32771 | -6.48 | -3.52 | -3.863127 | 174,333 |
CCNC(=S)NNC(=O)c1cc(-c2cc(C)ccc2C)nc2ccccc12 | C08828888_decoy | MK14 | Decoy | 0 | -6.62427 | -5.97 | -2.43 | -3.62204 | 188,193 |
Cc1nc2ccccc2nc1C[NH+]1CCOc2ccc(C3(O)CCN(c4ccccc4F)CC3)cc2C1 | C12130145_decoy | MK14 | Decoy | 0 | -7.93079 | -6.17 | -2.32 | -3.678741 | 191,827 |
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