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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC[C@@H]([NH3+])[C@H](c1ccc(Br)s1)n1cc[nH+]c1C(C)C | C43263382_decoy | MK14 | Decoy | 0 | -6.86226 | -5.98 | -1.88 | -3.790596 | 160,289 |
Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C\c1cc(Cl)c2c(c1)OCO2 | C48290880_decoy | MK14 | Decoy | 0 | -6.33994 | -5.14 | -1.41 | -2.879082 | 167,909 |
CC[C@@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(N)=O)C1 | C00995183_decoy | WEE1 | Decoy | 0 | -8.63475 | -8.56 | -2.88 | -10.391295 | 115,254 |
Cc1ccc(-c2nc3sc(N(C)CC(=O)NCC[NH+]4CCCC[C@@H]4C)nn3c2NC(C)(C)C)cc1 | C64704139_decoy | MK14 | Decoy | 0 | -10.6924 | -4.68 | -1.72 | -4.727997 | 189,769 |
CCOc1ccc2c(c1)=[NH+][C@H](SCC(=O)c1ccc(-c3ccccc3)cc1)[NH+]=2 | C63613602_decoy | CXCR4 | Decoy | 0 | -7.63395 | -9.77 | -1.3 | -7.431757 | 84,176 |
C[C@@H]1c2cccc(F)c2O[C@@H]1C(=O)N1CCC(C2[NH+]=c3ccccc3=[NH+]2)CC1 | C64040333_decoy | CXCR4 | Decoy | 0 | -7.61666 | -9.35 | -3.44 | -3.566786 | 83,630 |
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)[NH+](Cc1ccco1)Cc1cccs1 | C06149187_decoy | MK14 | Decoy | 0 | -7.07126 | -4.87 | -2.79 | -4.669961 | 181,522 |
CC(C)c1ccc(OCC(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1 | C03655630_decoy | MK14 | Decoy | 0 | -7.49192 | -5.66 | -3.1 | -4.001625 | 179,477 |
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+](C)CCOc2ccccc2C)C1=O | C21672847_decoy | MK14 | Decoy | 0 | -7.02474 | -5.28 | -0.74 | -3.994026 | 183,489 |
Cc1ccc(N(C[C@@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1 | C01834451_decoy | MK14 | Decoy | 0 | -6.26232 | -4.22 | -3.12 | -3.151158 | 175,825 |
CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(CCCC1=O)N2 | C35449414_decoy | MK14 | Decoy | 0 | -7.87775 | -5.08 | -3.12 | -3.521677 | 176,051 |
O=C(N[C@H](CC1=c2ccccc2=[NH+]C1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1 | C64220377_decoy | MK14 | Decoy | 0 | -6.77817 | -5.33 | -4.85 | -3.644806 | 189,620 |
C[NH+](C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccs1 | C04337790_decoy | CXCR4 | Decoy | 0 | -9.17719 | -6.47 | -1.35 | -7.292293 | 85,787 |
C[C@@H]1c2c(NCCC3=c4ccccc4=[NH+]C3)ncnc2S[C@@H]1C(=O)N(C)[C@@H]1CCOC1 | C64002314_decoy | MK14 | Decoy | 0 | -9.37076 | -4.51 | -2.56 | -4.130966 | 171,518 |
CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2 | C12771511_decoy | MK14 | Decoy | 0 | -6.1762 | -5.43 | -4.08 | -3.519773 | 184,934 |
O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | C12502233_decoy | MK14 | Decoy | 0 | -8.03297 | -5.87 | -1.84 | -5.337303 | 191,281 |
COc1ccnc2c1C(=O)CCc1c(-c3ccccc3O)c(C)n(Cc3ccccc3)c1-2 | C39458052_decoy | MK14 | Decoy | 0 | -6.37625 | -5.34 | -2.14 | -3.86361 | 177,057 |
O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1O | C13322126_decoy | MK14 | Decoy | 0 | -8.17335 | -6.25 | -0.61 | -4.239816 | 169,294 |
C[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | C00682320_decoy | MK14 | Decoy | 0 | -11.0553 | -5.34 | -3.34 | -5.628883 | 186,123 |
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]45)[C@@H]23)cc1 | C54652684_decoy | MK14 | Decoy | 0 | -9.02059 | -5.27 | -2.82 | -5.186797 | 170,518 |
COc1ccc2c(c1)=[NH+][C@@H](Nc1ccc(C)cc1)/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N=2 | C38994779_decoy | MK14 | Decoy | 0 | -5.22304 | -5.7 | -3.04 | -3.286608 | 170,917 |
Cc1ccc(C)c(N2CC[NH+]([C@@H]3CCCC[C@@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)c1 | C09408726_decoy | MK14 | Decoy | 0 | -10.2488 | -5.13 | -2.51 | -4.50104 | 170,425 |
O[C@@H](C[NH+]1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2)c1ccc(Cl)cc1 | C12329788_decoy | MK14 | Decoy | 0 | -8.68511 | -4.4 | -0.98 | -3.533099 | 171,878 |
CCOc1ccc2[nH]/c(=N\C(=S)NC(=O)c3cc4ccccc4c(Br)c3OC)sc2c1 | C59331514_decoy | MK14 | Decoy | 0 | -7.48982 | -5.54 | -0.84 | -3.791681 | 180,670 |
O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@H]3[C@@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1Cc1ccc(F)cc1 | C63139656_decoy | MK14 | Decoy | 0 | -5.45636 | -5.37 | -2.18 | -3.174527 | 166,811 |
Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3[C@@H]3[NH+]=NC(=S)NC3=O)c3ccccc3C2=O)c(C)c1 | C40051555_decoy | MK14 | Decoy | 0 | -6.33381 | -6.95 | -4.73 | -4.484827 | 176,866 |
O=C1Nc2c(cc(Br)cc2[N+](=O)[O-])/C1=N\N=C1/CCCC2=c3cc(Cl)ccc3=[NH+][C@H]21 | C39276894_decoy | MK14 | Decoy | 0 | -7.42771 | -5.76 | -0.75 | -3.849392 | 170,547 |
COC(=O)C1=C(CN2C[C@H](C)C[C@H](C)C2)NC(=O)N[C@@H]1c1cc(C)ccc1C | C49946941_decoy | MK14 | Decoy | 0 | -6.32974 | -6.08 | -2.31 | -3.536067 | 187,401 |
CCCOc1cccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)c1 | C38705545_decoy | MK14 | Decoy | 0 | -6.22467 | -4.8 | -1.03 | -3.23936 | 183,211 |
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(C)C)cc1 | C04510893_decoy | MK14 | Decoy | 0 | -7.84164 | -6.28 | -0.94 | -4.995869 | 188,025 |
Nc1csc(S(=O)(=O)N2CCC[C@H](c3ccn[nH]3)C2)c1 | C41068354_decoy | WEE1 | Decoy | 0 | -8.42772 | -8.13 | -1.4 | -7.619323 | 112,567 |
COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc32)c(OC)c1 | C38688441_decoy | MK14 | Decoy | 0 | -6.29658 | -7.71 | -3.72 | -4.163971 | 163,103 |
O=c1[nH]c(C[NH+](Cc2ccccc2)C[C@@H](O)COc2ccccc2)nc2sc3c(c12)CCCC3 | C36156890_decoy | MK14 | Decoy | 0 | -8.22796 | -5 | -1.64 | -4.955911 | 189,491 |
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1 | C25468289_decoy | WEE1 | Decoy | 0 | -8.85081 | -9.63 | -2.21 | -9.314681 | 113,131 |
CCCC[n+]1c(N)c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3cccc(C)c3nc21 | C02422895_decoy | MK14 | Decoy | 0 | -7.98168 | -5.17 | -0.89 | -3.858719 | 161,825 |
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(Br)s2)NC(=O)N1 | C18988138_decoy | MK14 | Decoy | 0 | -6.76937 | -4.96 | -2.25 | -3.291164 | 165,568 |
Cc1cc(C)cc(Oc2ncc(Br)cc2CO)c1 | C50043615_decoy | MK14 | Decoy | 0 | -8.52147 | -6.86 | -1.1 | -8.228763 | 158,763 |
CC[C@H](c1nnnn1C1CCCC1)[NH+](Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O | C13064585_decoy | MK14 | Decoy | 0 | -9.19973 | -6.09 | -1.69 | -5.814383 | 182,786 |
Cc1ccc(Nc2nc(C)c(CCSCc3ccccc3)c(=O)[nH]2)cc1 | C16854620_decoy | MK14 | Decoy | 0 | -7.25098 | -6.02 | -1.11 | -4.239988 | 178,147 |
Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)nc1 | C09407261_decoy | WEE1 | Decoy | 0 | -7.06381 | -5.79 | -3.21 | -4.240432 | 112,313 |
CCOc1cccc2cc(-c3cc(=O)oc4c(C[NH+]5C[C@H](C)C[C@H](C)C5)c(O)ccc34)c(=O)oc12 | C02127359_decoy | MK14 | Decoy | 0 | -7.22099 | -6.48 | -1.38 | -3.641638 | 190,207 |
CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Cl)c1 | C09271706_decoy | MK14 | Decoy | 0 | -9.47147 | -7.28 | -2.64 | -8.36618 | 163,741 |
Cc1ccc(C(=O)N2C[C@H](C(=O)NCC[NH+](C(C)C)C(C)C)C3(CC[NH2+]CC3)C2)cc1F | C39634771_decoy | CXCR4 | Decoy | 0 | -9.1029 | -8.19 | -1.58 | -8.091916 | 84,950 |
C[C@H](Nc1ccc(Br)cc1[N+](=O)[O-])c1ccc(F)cc1Cl | C37318413_decoy | MK14 | Decoy | 0 | -6.5966 | -7.55 | -1.02 | -7.09798 | 163,656 |
CC(C)Cn1ccc2cc(NC(=O)NC[C@@H](O)c3ccc(F)c(F)c3)ccc21 | C58326913_decoy | WEE1 | Decoy | 0 | -8.36473 | -8.89 | -3.63 | -7.352545 | 113,438 |
O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCCCC1)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2 | C40988783_decoy | MK14 | Decoy | 0 | -7.47451 | -5.88 | -2.89 | -3.98605 | 173,151 |
c1ccc([C@@H]2[C@H]3C[C@H]4[C@@H](c5ccccc5)N2C[NH+]([C@@H]3c2ccccc2)[C@H]4c2ccccc2)cc1 | C44544528_decoy | MK14 | Decoy | 0 | -6.30871 | -6.04 | -3.22 | -3.333228 | 172,401 |
COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccn2)cc(Br)c1O | C16346014_decoy | MK14 | Decoy | 0 | -7.34641 | -5.81 | -2.08 | -3.594905 | 168,043 |
CCN(CC)c1ccc(/C=N/c2sc(C)c(C)c2C(N)=O)cc1 | C59466571_decoy | MK14 | Decoy | 0 | -7.69632 | -4.89 | -1.93 | -4.441765 | 177,910 |
Clc1ccccc1COc1ccc(OCC2=NN3[C@@H]([C@@H]4C=C(c5ccccc5)N=N4)NN[C@H]3S2)cc1 | C38743111_decoy | MK14 | Decoy | 0 | -8.08038 | -9.58 | -3.93 | -7.837942 | 188,063 |
COc1ccccc1C[C@H](C)NC(=O)[C@@H]1CN(C(=O)c2cccc(Cl)c2Cl)CC12CC[NH2+]CC2 | C39686562_decoy | WEE1 | Decoy | 0 | -9.61255 | -7.46 | -2.27 | -7.113375 | 116,291 |
CCOC(=O)c1c(NC(=O)CSc2nc([O-])c3cnn(-c4ccccc4)c3n2)sc2c1CCCC2 | C02717791_decoy | WEE1 | Decoy | 0 | -8.66259 | -8.27 | -1.62 | -9.163975 | 115,501 |
CN1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12 | C35488882_decoy | MK14 | Decoy | 0 | -5.99011 | -7.17 | -1.95 | -3.109513 | 173,300 |
CCC[C@H](C(=O)c1ccccc1O)[C@@H](NC(=O)CC)c1ccccc1 | C39492626_decoy | MK14 | Decoy | 0 | -4.42193 | -5.61 | -3.27 | -3.024598 | 188,243 |
CCNC(=S)N1C[C@H](C(=O)NCCC(C)C)[C@@H](c2cccc(F)c2)C1 | C36055423_decoy | MK14 | Decoy | 0 | -8.31004 | -5.52 | -2.2 | -4.30769 | 178,940 |
CC[C@@H](C)NC(=O)c1ccc(NC(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)c(C)c1 | C62411912_decoy | WEE1 | Decoy | 0 | -7.00384 | -6.51 | -1.3 | -4.626399 | 116,698 |
CCCCNC(=O)C[NH+]1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(O)c(OC)c1 | C04061915_decoy | MK14 | Decoy | 0 | -6.17 | -4.26 | -5.51 | -3.210227 | 165,373 |
CC[NH+](CC)[C@@H](CNC(=O)c1cc(=O)c2ccccc2[nH]1)c1ccccc1Cl | C41800011_decoy | MK14 | Decoy | 0 | -9.33638 | -5.16 | -1.88 | -4.571812 | 160,910 |
OC12C[C@H]3C[C@@H](C1)CC([NH2+]Cc1cc(Cl)ccc1OCc1ccccc1)(C3)C2 | C13728642_decoy | MK14 | Decoy | 0 | -7.54551 | -5.78 | -4.72 | -4.641754 | 167,095 |
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CC=C(c2ccccc2)CC1 | C12777543_decoy | MK14 | Decoy | 0 | -7.62183 | -5.03 | -1.12 | -3.696055 | 185,739 |
Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccc(F)cc4)CC3)c(C(=O)[O-])c2)cc1 | C33253049_decoy | WEE1 | Decoy | 0 | -9.18231 | -9.59 | -4.47 | -8.419844 | 116,625 |
CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3ccccn3c2=O)SC1=S | C02328978_decoy | MK14 | Decoy | 0 | -7.20183 | -4.45 | -3.27 | -3.368947 | 193,074 |
Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)c(C)c2)o1 | CHEMBL495729_active | MK14 | Active | 1 | -7.89805 | -5.85 | -2.84 | -4.141936 | 157,304 |
Cc1cc(C(=O)N2C[C@@H](C(=O)NCc3ccc(-n4cccc4)cc3)C3(CC[NH2+]CC3)C2)n(C(C)(C)C)n1 | C39690270_decoy | WEE1 | Decoy | 0 | -8.27285 | -6.81 | -2.75 | -6.323165 | 111,295 |
Nn1c(SCC(=O)NNC(=O)C(F)(F)F)nnc1-c1ccccc1Br | C20830376_decoy | MK14 | Decoy | 0 | -7.08293 | -6.73 | -1.11 | -5.507136 | 190,683 |
C[C@H]1CCc2c(C(=O)OCc3ccc(C(N)=O)cc3)csc2C1 | C11517027_decoy | MK14 | Decoy | 0 | -8.62887 | -4.84 | -1.78 | -4.022782 | 177,879 |
O=S(=O)(NC1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1 | C59403256_decoy | MK14 | Decoy | 0 | -7.22366 | -5.55 | -1.73 | -3.379654 | 164,465 |
CCC(=O)Nc1ccc([C@@H](C)[NH2+][C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1 | C30498775_decoy | CXCR4 | Decoy | 0 | -8.61314 | -8 | -1.39 | -10.036729 | 84,848 |
O=S(=O)(NC1=CC=C2N=NC(Cl)=C2C1)c1ccc(Cl)cc1 | C39565307_decoy | MK14 | Decoy | 0 | -6.02318 | -5 | -0.76 | -3.193061 | 177,496 |
O=C(CCS[C@H]1CCc2ccccc2N=C1O)NCCC1=c2cc(Cl)ccc2=[NH+]C1 | C63302896_decoy | MK14 | Decoy | 0 | -9.4624 | -5.7 | -2.06 | -5.072757 | 189,569 |
O=C1CC[C@@H]2C[NH+](C[C@H]3C=c4ccccc4=[NH+]3)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1 | C64040328_decoy | CXCR4 | Decoy | 0 | -7.9198 | -10 | -2.07 | -8.427429 | 85,331 |
CC[C@@H](CO)CNc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 | C28286083_decoy | WEE1 | Decoy | 0 | -10.5526 | -8.59 | -1.75 | -9.153733 | 114,824 |
O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1 | C14276654_decoy | MK14 | Decoy | 0 | -8.28343 | -6.14 | -4.05 | -4.484571 | 163,940 |
O=C(NC(=S)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 | C08833006_decoy | WEE1 | Decoy | 0 | -8.31193 | -9.1 | -3.91 | -7.219742 | 115,958 |
Cc1cc(F)ccc1NC(=O)CC[C@H]1CCC[NH+](Cc2ccc(C#CC(C)(C)O)s2)C1 | C14980411_decoy | WEE1 | Decoy | 0 | -9.29979 | -8.5 | -2.88 | -8.468743 | 114,314 |
COc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)[NH+](C)C)cc1 | C20932298_decoy | CXCR4 | Decoy | 0 | -8.98844 | -9.29 | -2.01 | -11.039451 | 84,104 |
CC[NH+](CC)[C@@H](CNC(=O)N(C)C1CC[NH+](C2CCOCC2)CC1)CC(C)C | C66176901_decoy | CXCR4 | Decoy | 0 | -8.8397 | -7.75 | -3.12 | -9.62535 | 84,086 |
N#C[C@H]1[C@H](c2cccc(Br)c2)[C@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1 | C04832628_decoy | MK14 | Decoy | 0 | -5.8774 | -5.14 | -2.77 | -2.887025 | 180,124 |
C/C(=N\n1c(-c2cccc(Cl)c2)n[nH]c1=S)c1ccc(C)cc1 | C28352875_decoy | MK14 | Decoy | 0 | -5.19132 | -5.12 | -0.87 | -2.772852 | 188,749 |
COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CC(C)C)N[C@]12C(=O)Nc1c(Cl)cccc12 | C13592237_decoy | MK14 | Decoy | 0 | -7.35703 | -4.86 | -2.47 | -4.255437 | 176,314 |
N#C/C(=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)[C@@H]1N=C2C=C(Br)C=N[C@H]2N1 | C39963434_decoy | MK14 | Decoy | 0 | -9.54926 | -5.84 | -2.05 | -5.841642 | 168,702 |
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(O)c(OC)c1 | C09453431_decoy | MK14 | Decoy | 0 | -7.12273 | -6.13 | -2.27 | -4.201435 | 167,926 |
CC(C)[C@@H]1Cc2c(sc3nc(SC/C=C\c4ccccc4)nc(N)c23)CO1 | C05796532_decoy | MK14 | Decoy | 0 | -8.64536 | -5.1 | -3.04 | -4.469508 | 179,342 |
O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCCCC1)c1cnc(SCc2ccccc2)nc1Cl | C40985770_decoy | MK14 | Decoy | 0 | -7.61536 | -5.86 | -1.65 | -4.327826 | 170,762 |
O=C(COc1ccccc1-c1ccccc1)NNC(=O)c1cc(Cl)ccc1O | C28581339_decoy | MK14 | Decoy | 0 | -8.43419 | -5.78 | -1.53 | -4.808294 | 189,437 |
CCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc([N+](=O)[O-])cc1 | C36570247_decoy | MK14 | Decoy | 0 | -5.04931 | -3.88 | -2.28 | -2.219765 | 165,052 |
CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(C(=O)C3(C)CCCCC3)CC23CC[NH2+]CC3)cc1 | C39696070_decoy | MK14 | Decoy | 0 | -7.34856 | -5.35 | -1.88 | -4.454861 | 169,844 |
CCCOc1ccccc1N[C@H](C)c1ccc(I)cc1 | C37278166_decoy | MK14 | Decoy | 0 | -7.67255 | -3.72 | -3.5 | -3.348165 | 185,403 |
CCc1ccc2[nH]c(=O)c(C[NH+](C3CCCCC3)[C@H](CC)c3nnnn3Cc3ccc(OC)cc3)cc2c1 | C13063705_decoy | MK14 | Decoy | 0 | -6.91863 | -5.48 | -2.57 | -3.672758 | 162,672 |
O[C@H]1Cc2ccccc2[C@H]1Nc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3 | C59985135_decoy | MK14 | Decoy | 0 | -8.37958 | -5.79 | -4.13 | -3.577645 | 176,717 |
[NH3+][C@@H]1c2ccccc2C[C@@H]1Cc1ccc([N+](=O)[O-])cc1Cl | C49964187_decoy | MK14 | Decoy | 0 | -7.75116 | -4.38 | -0.93 | -3.58484 | 158,805 |
Cc1cccc(C(=O)Nc2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2c[nH]c4ccccc24)N3)c1 | C14553659_decoy | WEE1 | Decoy | 0 | -7.63121 | -10.04 | -2.08 | -6.700743 | 114,768 |
Cc1sc2nc(CSc3ccccc3)nc(NCc3ccc(N4CCN(C)CC4)[nH+]c3)c2c1C | C12916895_decoy | MK14 | Decoy | 0 | -9.59235 | -6.36 | -2.2 | -5.210979 | 173,141 |
COc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)[C@H](C(=O)Nc2ccc3c(c2)OCO3)[C@H]2CC=CCC2)cc1 | C01407948_decoy | MK14 | Decoy | 0 | -8.28567 | -6.63 | -4.92 | -5.701132 | 183,787 |
O=C1N=C(/C=C/c2ccccc2)N=C2S[C@H]3CCCCC3=C12 | C39927289_decoy | MK14 | Decoy | 0 | -8.48648 | -5.04 | -0.61 | -3.938627 | 174,893 |
CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C | C03978227_decoy | MK14 | Decoy | 0 | -6.12068 | -5.01 | -1.46 | -2.654594 | 174,813 |
CC(=O)c1ccc(NC(=O)[C@@H](C)N2CC[NH+](CCC(C)(C)C)CC2)cc1 | C55936362_decoy | CXCR4 | Decoy | 0 | -8.66355 | -7.16 | -2.35 | -7.247517 | 85,974 |
CCc1sc2nc(S[C@@H](C(=O)NC(N)=O)C(C)C)n(Cc3ccc(C)cc3)c(=O)c2c1C | C21231533_decoy | MK14 | Decoy | 0 | -7.75256 | -3.95 | -3.87 | -3.401977 | 190,047 |
O[C@H](Cn1c(Cc2cccc3ccccc23)nc2ccccc21)C[NH+](C1CCCCC1)C1CCCCC1 | C27696814_decoy | MK14 | Decoy | 0 | -7.48146 | -4.95 | -3.55 | -3.819919 | 187,941 |
Cc1[nH+]c2ccccn2c1CNc1ccccc1Br | C37203351_decoy | MK14 | Decoy | 0 | -6.03864 | -4.3 | -0.58 | -2.70156 | 192,237 |
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