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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
CSc1ccccc1NC(=O)C[NH+](C)CCC(=O)Nc1ccccc1[N+](=O)[O-] | C31040444_decoy | MK14 | Decoy | 0 | -7.38312 | -5.45 | -2.42 | -4.567184 | 183,511 |
Cc1cc(O)oc2c/c(=[NH+]\C(=O)/C=C/c3ccc(N4CCCS4(=O)=O)cc3)ccc1-2 | C45866158_decoy | MK14 | Decoy | 0 | -7.02197 | -6.27 | -1.55 | -3.972704 | 161,204 |
Cc1cccc(C)c1NC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C)CC1 | C34933642_decoy | MK14 | Decoy | 0 | -6.29565 | -4.91 | -3.57 | -3.337121 | 169,351 |
CCC[C@@]1(C2CCN(C(=O)C(=O)c3ccccc3)CC2)NC(=O)N(CC[C@H]2CCC[NH+]2C)C1=O | C15070430_decoy | MK14 | Decoy | 0 | -5.67416 | -5.37 | -2.76 | -3.376244 | 183,141 |
NS(=O)(=O)c1ccc(/[NH+]=c2\oc3ccccc3cc2C(=O)Nc2ccccc2Br)cc1 | C59170581_decoy | MK14 | Decoy | 0 | -7.12491 | -5.05 | -4.47 | -3.764836 | 159,309 |
CC[C@H](C)NC(=O)NC(=O)CSc1nc2cc(C(=O)[O-])ccc2c(=O)n1-c1ccc(F)cc1 | C13265990_decoy | WEE1 | Decoy | 0 | -8.45527 | -9.02 | -3.05 | -9.769993 | 112,867 |
COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccc(Cl)s3)CC2)cc1 | C11900589_decoy | CXCR4 | Decoy | 0 | -10.0048 | -8.15 | -1.18 | -7.225254 | 84,094 |
Cc1c(N)cccc1S(=O)(=O)N[C@@H]1CCCc2sccc21 | C61360370_decoy | WEE1 | Decoy | 0 | -9.20381 | -5.08 | -0.9 | -5.511313 | 112,795 |
Cc1cc(=O)oc2c(C[NH+]3C[C@@H](C)C[C@H](C)C3)c(O)c(CCC(=O)OC(C)C)cc12 | C41583877_decoy | MK14 | Decoy | 0 | -8.65082 | -5.61 | -3.82 | -4.499924 | 187,812 |
C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(F)c(F)c2)C1=O)c1cccc2ccccc12 | C16464328_decoy | MK14 | Decoy | 0 | -4.54066 | -6.36 | -1.99 | -3.092354 | 177,089 |
COc1cc(CCNC(=O)[C@H]2CN(C(=O)[C@H](Oc3ccccc3)C(C)C)CC23CC[NH2+]CC3)cc(OC)c1 | C39653153_decoy | MK14 | Decoy | 0 | -9.05698 | -6.23 | -4.24 | -4.77553 | 167,944 |
CCc1c(C)sc2nc(SCC(=O)Nc3ccc(C)cc3)nc(N3CC[NH+](CC(C)C)CC3)c12 | C34762809_decoy | MK14 | Decoy | 0 | -9.24097 | -5.5 | -4.09 | -4.192317 | 175,690 |
COc1ccc(NC(=O)CSC2=NN[C@H](CC3=c4ccccc4=[NH+]C3)N2Cc2ccccc2)cc1 | C63323716_decoy | WEE1 | Decoy | 0 | -8.84976 | -9.35 | -2.07 | -11.838529 | 113,948 |
Cc1cc(C(=O)Nc2ccccc2C(C)C)c2nc3n(c2n1)CCCCC3 | C39553626_decoy | MK14 | Decoy | 0 | -8.58437 | -6.5 | -1.46 | -4.362504 | 188,705 |
Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSC[NH+]21 | C09088073_decoy | MK14 | Decoy | 0 | -6.52363 | -4.89 | -4.1 | -3.800527 | 172,628 |
CC[NH+]1CCN(c2ccc(NC(=O)N3CC[NH+](CC4CC4)CC3)c(C)c2)CC1 | C47373768_decoy | CXCR4 | Decoy | 0 | -8.23635 | -5.56 | -2.14 | -3.029173 | 85,514 |
COc1ccc(C(=O)NNC(=O)COc2c(C)cc(Br)cc2C)cc1Br | C12490061_decoy | WEE1 | Decoy | 0 | -9.21716 | -8.57 | -2.99 | -7.796168 | 115,216 |
Cc1ccc(OC[C@@H](O)C[NH2+]C[C@H]2CC[NH+](C)C2)c(Br)c1 | C37894263_decoy | CXCR4 | Decoy | 0 | -9.06921 | -7.04 | -1.86 | -8.207025 | 85,048 |
CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccc(Cl)cc1 | C04724384_decoy | MK14 | Decoy | 0 | -8.51823 | -4.47 | -2.84 | -4.270236 | 188,126 |
Cc1ccc(-n2c(SCC(=O)NC(N)=O)nc3ccccc3c2=O)cc1C | C03572484_decoy | MK14 | Decoy | 0 | -5.27154 | -5.77 | -2.58 | -3.251339 | 166,481 |
Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccs3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)c(C)c1 | C08934253_decoy | MK14 | Decoy | 0 | -7.62905 | -5.2 | -1.45 | -3.283932 | 172,279 |
CCOCCn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2cc(S(N)(=O)=O)ccc21 | C12629603_decoy | MK14 | Decoy | 0 | -9.32786 | -4.72 | -3.63 | -4.215736 | 180,038 |
OCCC#Cc1csc(COc2c(Cl)cccc2Cl)c1 | C43699358_decoy | MK14 | Decoy | 0 | -9.30225 | -4.4 | -1.13 | -3.71881 | 171,108 |
Cc1cccc2oc3c/c(=[NH+]\CCC[NH+]4CCC[C@H](C)C4)c4c(O)c5ccccc5c(O)c4c-3nc12 | C20263440_decoy | MK14 | Decoy | 0 | -8.6938 | -6.86 | -4.04 | -4.64381 | 189,376 |
O=C1O[C@@H](NC[C@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)c2ccccc21 | C47136594_decoy | MK14 | Decoy | 0 | -6.5068 | -5.08 | -0.77 | -3.436035 | 169,214 |
COc1ccc(/N=C2\S/C(=C\c3cc(C)c(O)c(C)c3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 | C10128233_decoy | MK14 | Decoy | 0 | -8.12207 | -7.28 | -3.38 | -5.234503 | 180,576 |
COc1ccc([C@@H](C[NH2+]C[C@H](O)c2ccccc2)C2=c3ccccc3=[NH+]C2)cc1 | C63801442_decoy | MK14 | Decoy | 0 | -5.57169 | -6.18 | -1.61 | -3.165689 | 157,864 |
O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NC[C@@H](c1ccccc1Cl)[NH+]1CCCCCC1 | C41022170_decoy | MK14 | Decoy | 0 | -8.52481 | -5.64 | -2.56 | -4.369807 | 175,706 |
COc1cc(C(=O)N2C[C@H](C(=O)NCCc3cc(C)ccc3C)C3(CC[NH2+]CC3)C2)cc(OC)c1OC | C39676951_decoy | WEE1 | Decoy | 0 | -7.95605 | -8.97 | -2.62 | -7.949075 | 111,289 |
O=C(C[NH2+]CCc1c[nH]c2ccccc12)Nc1c2c(nc3ccccc13)CCC2 | C02468787_decoy | MK14 | Decoy | 0 | -6.55794 | -6.37 | -2.96 | -4.491318 | 166,972 |
CC[NH+](CCOc1cccc(Br)c1)C[C@@H](C)/C(N)=N/O | C42445269_decoy | CXCR4 | Decoy | 0 | -7.34488 | -7.03 | -1.75 | -7.295281 | 84,350 |
CC1=NN([C@H]2Nc3ccccc3S2)C(=O)/C1=C(\C)NCCC1=c2cc(Cl)ccc2=[NH+]C1 | C63491191_decoy | MK14 | Decoy | 0 | -8.22746 | -5.79 | -1.91 | -4.98794 | 192,314 |
C1=NN(C2CCCCC2)[C@H]2N[C@@H](c3ccccc3Cn3cccn3)N=C12 | C63868635_decoy | MK14 | Decoy | 0 | -6.21011 | -5.46 | -1.21 | -3.051357 | 188,412 |
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 | C16044445_decoy | MK14 | Decoy | 0 | -8.48539 | -4.64 | -2.66 | -3.920082 | 190,636 |
Cc1nc(C)c2c(C)c(C(=O)NNC(=O)[C@@H]3COc4ccccc4O3)sc2n1 | C25596978_decoy | WEE1 | Decoy | 0 | -9.30901 | -9.69 | -1.01 | -14.421067 | 112,419 |
Cc1ccc(C)c(CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c1 | C36663472_decoy | MK14 | Decoy | 0 | -6.41136 | -4.87 | -0.96 | -2.968381 | 171,699 |
Cc1ccc(NC(=S)/N=C(/NCc2ccc(F)cc2)Nc2nc(C)cc(C)n2)c(Cl)c1 | C14156873_decoy | MK14 | Decoy | 0 | -5.33258 | -5.21 | -1.53 | -3.112395 | 168,853 |
[NH3+][C@H](Cc1ccccc1[N+](=O)[O-])c1cccc(Br)c1 | C38128272_decoy | MK14 | Decoy | 0 | -4.33345 | -6.84 | -1.15 | -3.203579 | 158,793 |
O=C(/C=C/c1cccc(Br)c1)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1 | C14907932_decoy | WEE1 | Decoy | 0 | -8.82146 | -9.65 | -2.18 | -9.089192 | 113,317 |
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)C1=O | C09092817_decoy | MK14 | Decoy | 0 | -9.00005 | -5.71 | -2.01 | -4.028267 | 162,972 |
C[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)[C@@H]2C1 | C15134489_decoy | MK14 | Decoy | 0 | -6.0181 | -5.54 | 0.01 | -2.22324 | 187,491 |
O=C1/C(=C/c2ccccc2)CCC[C@@H]1[C@]1(O)C(=O)Nc2ccccc21 | C55175160_decoy | MK14 | Decoy | 0 | -7.64874 | -5.26 | -1.57 | -3.410854 | 159,062 |
CC(=O)N1CCN(c2[nH+]cccc2C[NH2+]C[C@H](C)CCC=C(C)C)CC1 | C12478585_decoy | CXCR4 | Decoy | 0 | -8.56947 | -7.73 | -1.6 | -8.181009 | 85,190 |
CC(C)(C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S | C05371492_decoy | MK14 | Decoy | 0 | -8.56918 | -4.63 | -0.6 | -3.991978 | 170,084 |
N#Cc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc1 | C05130177_decoy | MK14 | Decoy | 0 | -7.34184 | -4.61 | -2.52 | -3.148585 | 188,483 |
Cc1ccc2cc3c([nH+]c2c1)N(c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)CC3 | C39881451_decoy | WEE1 | Decoy | 0 | -8.00328 | -10.62 | -2.13 | -7.380343 | 116,881 |
O=C(Nc1cccs1)Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1 | C35590110_decoy | MK14 | Decoy | 0 | -7.89673 | -7.02 | -2.13 | -5.617848 | 174,001 |
CCN(CC)c1ccc([C@H]2Nc3ccc(S(=O)(=O)NCc4ccccc4)cc3[C@H]3C=CC[C@@H]32)cc1 | C14461756_decoy | MK14 | Decoy | 0 | -9.69876 | -5.98 | -0.77 | -4.977863 | 177,732 |
N#CC1(c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)CCCC1 | C30829189_decoy | MK14 | Decoy | 0 | -8.77571 | -5.94 | -2.43 | -5.456172 | 178,895 |
NS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2cc(F)cc(F)c2)c1 | C22411091_decoy | WEE1 | Decoy | 0 | -7.66829 | -8.87 | -0.73 | -7.797665 | 112,508 |
O=C(NCCC1=c2ccccc2=[NH+]C1)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1 | C63227190_decoy | MK14 | Decoy | 0 | -8.28046 | -5.39 | -3.38 | -3.961109 | 160,658 |
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c[nH+]c1N1CCC([NH+]2CCCCC2)CC1 | C35397563_decoy | WEE1 | Decoy | 0 | -8.50262 | -8.65 | -2.08 | -6.90914 | 114,152 |
CCCC[NH+](C)[C@H](C[NH3+])c1ccc(OC)c(Br)c1 | C32071445_decoy | CXCR4 | Decoy | 0 | -8.53129 | -6.45 | -0.7 | -8.673151 | 83,135 |
C[NH+]1CCN(CCNC(=O)[C@H]2[NH+]=c3ccccc3=C2Sc2ccc(Cl)cc2)CC1 | C63530458_decoy | MK14 | Decoy | 0 | -8.6636 | -4.96 | -2.18 | -3.509089 | 168,149 |
COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1c(C)cccc1O | C05375271_decoy | MK14 | Decoy | 0 | -7.53367 | -7.8 | -1.1 | -7.488032 | 193,576 |
CCCC1=C2[C@H](c3ccc(OCc4ccc(Cl)cc4)cc3)C(C#N)=C(N)O[C@H]2N=N1 | C38612876_decoy | MK14 | Decoy | 0 | -6.20564 | -5.76 | -0.02 | -3.412921 | 168,956 |
Cc1ccc2c(c1)[C@@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]31)C(=O)N2 | C15972856_decoy | WEE1 | Decoy | 0 | -8.09216 | -7.09 | -1.18 | -4.903256 | 111,342 |
C[C@H]1CCN(c2ccc(S(N)(=O)=O)cc2N)[C@H](C)C1 | C51730211_decoy | WEE1 | Decoy | 0 | -8.41544 | -8 | -1.75 | -8.79219 | 115,588 |
CCc1n[nH]c2c1[C@H](c1cc(Cl)cc(Cl)c1OC)C(C#N)=C(N)O2 | C04997683_decoy | MK14 | Decoy | 0 | -5.13278 | -4.98 | -1.94 | -2.620861 | 160,478 |
COc1cc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)ccc1O | C36495520_decoy | MK14 | Decoy | 0 | -5.96933 | -4.42 | -4.86 | -3.159809 | 184,054 |
Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F | C13124514_decoy | MK14 | Decoy | 0 | -7.16765 | -4.84 | -1.86 | -3.444147 | 189,214 |
CC[C@@](C)(O)CNc1ncnc2sc3c(c12)CCCC3 | C60349531_decoy | MK14 | Decoy | 0 | -6.89674 | -4.54 | -1.13 | -2.993443 | 184,164 |
CC[C@@H](C)[C@H](NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)N[C@H](CO)C(C)C | C44594709_decoy | MK14 | Decoy | 0 | -8.20305 | -5.03 | -2.99 | -5.021059 | 159,557 |
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1 | C21722396_decoy | MK14 | Decoy | 0 | -5.13054 | -4.8 | -0.83 | -2.768391 | 159,750 |
CC[C@@H](C)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 | C08831265_decoy | MK14 | Decoy | 0 | -9.31958 | -1.52 | -2.36 | -4.036156 | 177,931 |
COc1cc([C@H](C(=O)NCS(=O)(=O)c2ccc(C)cc2)N(C(=O)c2ccco2)C(C)(C)C)ccc1O | C36585056_decoy | MK14 | Decoy | 0 | -5.02199 | -6.07 | -4.16 | -4.354519 | 164,049 |
CCc1ccc(-c2csc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc(F)cc4)C3=O)n2)cc1 | C14857020_decoy | WEE1 | Decoy | 0 | -8.59736 | -8.26 | -1.66 | -9.659178 | 110,973 |
COc1cc(S(=O)(=O)NCCC2=c3cc(Br)ccc3=[NH+][C@H]2C)c(OC)cc1Cl | C63515515_decoy | MK14 | Decoy | 0 | -6.68708 | -4.79 | -4.48 | -3.243012 | 191,864 |
COc1cc(OC)c(OC)cc1/C=[NH+]\CC1(c2ccccc2)CCCC1 | C13155015_decoy | MK14 | Decoy | 0 | -5.69733 | -5.35 | -2.26 | -3.93652 | 161,065 |
CC(C)[C@H](C#N)C(=O)Nc1c(Cl)cc(Br)cc1Cl | C44814425_decoy | MK14 | Decoy | 0 | -7.6689 | -6.41 | -0.26 | -7.412895 | 158,013 |
C1=C(c2ccccc2)N=N[C@@H]1[C@@H]1NN[C@H]2SC(C[C@@H]3COc4ccccc4O3)=NN21 | C38743174_decoy | MK14 | Decoy | 0 | -8.05008 | -8.17 | -1.62 | -5.669589 | 182,146 |
CC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccc(Br)cc2)nc2cc3ccccc3cc12 | C38200830_decoy | MK14 | Decoy | 0 | -10.3888 | -4.67 | -1.71 | -4.883361 | 175,803 |
O=C1Nc2cc(Cl)ccc2[C@@H]1[NH2+][C@@H]1CCN2CCCC[C@H]12 | C42072303_decoy | MK14 | Decoy | 0 | -6.22427 | -4.78 | 0.36 | -2.662966 | 158,798 |
C[C@@H](/C(=N/Nc1ccccc1)c1ccc(O)cc1)[C@@H]1C(=O)Oc2ccccc21 | C16958049_decoy | MK14 | Decoy | 0 | -5.36606 | -4.72 | -1.49 | -2.951654 | 186,438 |
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C)CC1 | C12652046_decoy | MK14 | Decoy | 0 | -6.33879 | -5.22 | -3.21 | -3.12899 | 168,185 |
CC1(C)CC(=O)C=C(Nc2ccc([N+](=O)[O-])cc2Br)C1 | C05174319_decoy | MK14 | Decoy | 0 | -7.34975 | -4.83 | -0.69 | -3.212862 | 177,477 |
O=C(COc1ccc(I)cc1)N/N=C/c1cccc(Cl)c1 | C01444179_decoy | MK14 | Decoy | 0 | -8.16011 | -5.47 | -1.04 | -4.151386 | 185,535 |
Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3CCC3)CC2)c(C)c1C | C07671661_decoy | MK14 | Decoy | 0 | -5.67242 | -4.8 | -5.15 | -2.746836 | 192,075 |
C[C@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccccc4)cc(C(F)(F)F)n3)c2C#N)C1 | C02074535_decoy | MK14 | Decoy | 0 | -8.03421 | -5.98 | -2.75 | -4.288359 | 172,976 |
COc1cccc([C@H](CNS(=O)(=O)c2ccc3c(c2)CC(=O)N3)C2=c3ccccc3=[NH+]C2)c1OC | C63135204_decoy | MK14 | Decoy | 0 | -5.75588 | -5.73 | -3.72 | -3.657329 | 182,564 |
Cc1cc(NC(=O)COC(=O)CCCC2=c3ccccc3=[NH+]C2)ccc1Br | C63256763_decoy | MK14 | Decoy | 0 | -7.97859 | -5.25 | -1.3 | -4.749116 | 188,863 |
Cc1cc(C)c(C(=O)CSc2nnc(C3CCCCC3)n2N)cc1C | C02639948_decoy | MK14 | Decoy | 0 | -7.74216 | -5.57 | -0.62 | -5.74615 | 178,829 |
CCOc1ccccc1/C=N/NC(=O)c1n[nH]c(=O)c2ccccc12 | C06648326_decoy | MK14 | Decoy | 0 | -7.8023 | -6.71 | -1.74 | -4.162941 | 182,279 |
CC(C)=CCC[C@@]1(C)OC(=O)N(CCC2=c3ccccc3=[NH+][C@@H]2C)[C@]1(C)O | C63515173_decoy | MK14 | Decoy | 0 | -7.61131 | -7.63 | -1.9 | -7.137954 | 164,611 |
CN(C(=O)c1c(Cl)nc2sccn12)c1nc2ccccc2s1 | C12822196_decoy | MK14 | Decoy | 0 | -8.34243 | -4.08 | -0.75 | -3.331344 | 188,433 |
C[C@H]([NH3+])[C@@H](c1ccc(Br)s1)N1CC[NH+](CC2CC2)CC1 | C43261930_decoy | CXCR4 | Decoy | 0 | -8.92642 | -6.1 | -0.94 | -7.291193 | 85,059 |
CC[NH2+][C@@H](C[NH3+])c1cc(Br)c2c(c1)OCCCO2 | C50270288_decoy | CXCR4 | Decoy | 0 | -9.29953 | -7.59 | -0.06 | -11.409615 | 85,368 |
O=C(Cc1cccc(O)c1)NCC1(c2cccc(Cl)c2)CCOCC1 | C60358780_decoy | MK14 | Decoy | 0 | -8.16569 | -5.61 | -1.69 | -4.17104 | 177,911 |
CCN1C(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)SC1=Nc1ccc(C(=O)[O-])cc1 | C09296035_decoy | MK14 | Decoy | 0 | -7.77382 | -5.52 | -3.9 | -4.52397 | 160,373 |
O=C(COc1ccccc1)Nc1c(C(=O)N2CCCCCC2)oc2ccccc12 | C09265669_decoy | MK14 | Decoy | 0 | -5.85506 | -5.26 | -2.27 | -3.11238 | 190,782 |
Cn1nc(-c2ccc(Br)o2)c(-c2ccc(F)cc2)c1N | C37351700_decoy | WEE1 | Decoy | 0 | -7.26377 | -8.23 | -0.44 | -8.823536 | 114,672 |
Cc1[nH]c2ccccc2c1C(=O)C(=O)N[C@H]1C[C@H](C)CC(C)(C)C1 | C04163521_decoy | MK14 | Decoy | 0 | -7.87852 | -5.22 | -1.35 | -4.354239 | 184,172 |
Cc1ccc(-c2nc(CN3C(=O)N[C@@](C)(c4ccc(C(C)C)cc4)C3=O)cs2)o1 | C59010269_decoy | MK14 | Decoy | 0 | -6.23334 | -7.34 | -3.05 | -4.055814 | 189,961 |
CC(=O)NCc1ccc(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)s1 | C67131009_decoy | MK14 | Decoy | 0 | -8.65534 | -5.01 | -3.55 | -4.336368 | 158,470 |
COc1ccc(Br)c(C(=O)N2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)C3(CC[NH2+]CC3)C2)c1 | C39636005_decoy | MK14 | Decoy | 0 | -7.16423 | -5.06 | -2.07 | -3.575529 | 161,736 |
CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)[NH+]2CCCC2)cc1 | C28290106_decoy | MK14 | Decoy | 0 | -8.68728 | -5.63 | -2.67 | -4.049395 | 175,685 |
C[C@@H]1CCC[C@H](Oc2nc3ccccc3cc2CO)C1 | C20517474_decoy | MK14 | Decoy | 0 | -4.70582 | -5.29 | -0.67 | -3.353268 | 185,780 |
COc1c(Br)cc(Cl)cc1[C@@H](O)CC(C)(C)C | C40241950_decoy | MK14 | Decoy | 0 | -7.06376 | -3.8 | -1.94 | -3.807099 | 171,098 |
O=C(Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12)c1cc(-c2cc(Cl)ccc2O)n[nH]1 | C08845182_decoy | MK14 | Decoy | 0 | -5.17582 | -6.07 | -2.03 | -3.471272 | 183,364 |
Cc1ccc(CN2C(=O)/C(=C/C(=O)N[C@H]3CCCC[C@@H]3C)Sc3ccccc32)cc1 | C04931640_decoy | MK14 | Decoy | 0 | -5.47596 | -6.38 | -2.99 | -4.644957 | 185,477 |
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