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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
CCOc1cccc2cc([C@@H](C)[NH2+]Cc3ccc(OC)c(O)c3)oc12 | C66236778_decoy | MK14 | Decoy | 0 | -8.62098 | -7.12 | -2.09 | -10.200864 | 188,360 |
Cc1ccc2c(C)c(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)[C@H]4c3ccc(C(C)C)cc3)oc2c1 | C38687066_decoy | MK14 | Decoy | 0 | -6.74749 | -6.23 | -2.14 | -3.964504 | 187,703 |
COC(=O)COc1ccc(Br)cc1/C=C(/C#N)[C@H]1[NH+]=c2ccc(OC)cc2=[NH+]1 | C39369807_decoy | MK14 | Decoy | 0 | -6.74431 | -4.75 | -4.02 | -3.302543 | 158,135 |
O=[N+]([O-])c1ccc(O)c([C@H]2Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3[C@@H]3C=CC[C@@H]23)c1 | C20709209_decoy | WEE1 | Decoy | 0 | -8.07202 | -8.01 | -2.64 | -5.914563 | 115,029 |
CC[NH+]1CCC(N(C)[C@H]2C[C@H](C)CC[C@@H]2C#N)CC1 | C42679761_decoy | MK14 | Decoy | 0 | -5.97236 | -3.65 | -0.39 | -2.65356 | 158,534 |
CCN(C(=O)[C@H](C)OC(=O)c1c(NC(C)=O)sc2c1CCCC2)[C@H]1CCS(=O)(=O)C1 | C21602468_decoy | MK14 | Decoy | 0 | -6.62451 | -6.2 | -1.86 | -3.740904 | 193,044 |
COc1cc2c(cc1CN(C)C[C@H]1CC[NH+](C)C1)CCCC2 | C13995769_decoy | MK14 | Decoy | 0 | -7.76431 | -5.12 | -3.51 | -3.265006 | 158,649 |
CCC(=C/c1sc2ccc(C)cc2[n+]1CC)/C=C1\Sc2ccc(/C=C/c3ccccc3)cc2N1CC | C39795747_decoy | MK14 | Decoy | 0 | -9.40711 | -5.42 | -3.17 | -5.928779 | 187,961 |
CCCC1=NN=C2OC(N)=C(C#N)[C@]3(C(=O)N(Cc4ccc(Cl)cc4)c4ccccc43)[C@H]12 | C09210270_decoy | WEE1 | Decoy | 0 | -6.37447 | -5.08 | -3.12 | -2.908159 | 113,601 |
COC(=O)[C@@H]1C(=O)NC(SCc2ccc3ccccc3c2)=C(C#N)[C@@H]1c1ccc(OC)cc1 | C00639172_decoy | MK14 | Decoy | 0 | -6.37068 | -7.22 | -2.42 | -4.949735 | 166,226 |
CCc1ccccc1NC(=O)c1cc2ccc(N(CC)CC)cc2o/c1=[NH+]\c1ccc(S(N)(=O)=O)cc1 | C59170649_decoy | MK14 | Decoy | 0 | -7.86775 | -5.73 | -3.16 | -4.002038 | 188,312 |
C[C@@H](NC(=O)NCc1cccnc1N1CC[NH+](C)CC1)c1ccc(F)cc1 | C66888435_decoy | WEE1 | Decoy | 0 | -7.59869 | -8.93 | -4.49 | -7.391862 | 112,245 |
CCCNc1ncc(C(=O)Nc2cc(C(=O)NCC)ccc2C)s1 | CHEMBL255482_active | MK14 | Active | 1 | -8.5617 | -6.1 | -1.65 | -5.274576 | 157,326 |
C[C@H](C(=O)Nc1ccc(Cl)c(N)c1)[NH+](C)Cc1cccs1 | C35716617_decoy | CXCR4 | Decoy | 0 | -8.28677 | -7.55 | -1.42 | -7.844809 | 84,495 |
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]4CC[C@H](OC(C)=O)[C@@]4(C)CC[C@@H]32)C1(C)C | C43759669_decoy | MK14 | Decoy | 0 | -7.57442 | -5.17 | -1.45 | -4.29533 | 185,107 |
C[C@@H](Sc1nc(-c2ccccc2)n[nH]1)C(=O)Nc1ccc(F)c(F)c1 | C07633469_decoy | MK14 | Decoy | 0 | -7.75509 | -5.69 | -1.99 | -4.284827 | 178,843 |
Cc1ccc(S(=O)(=O)NCc2nnc(S(=O)(=O)Cc3ccccc3Cl)o2)s1 | C08972540_decoy | MK14 | Decoy | 0 | -9.38126 | -4.96 | -2.33 | -4.932579 | 193,026 |
C1CCc2nnc([C@@H]3CCCN3c3nc(CN4CCOCC4)nc4sc5c(c34)CCC5)n2CC1 | C36735540_decoy | MK14 | Decoy | 0 | -6.96407 | -5.01 | -1.65 | -3.230862 | 189,351 |
CN1CCc2cc([C@H](CNC(=O)c3ccc([N+](=O)[O-])cc3Cl)[NH+]3CCCCC3)ccc21 | C11613048_decoy | MK14 | Decoy | 0 | -9.30287 | -5.99 | -1.99 | -5.578174 | 165,277 |
O=C(Nc1ccc2oc(C3CC3)nc2c1)N1CCC[C@H]1c1ccsc1 | C46008469_decoy | MK14 | Decoy | 0 | -9.62411 | -6.25 | -1.37 | -5.24949 | 188,710 |
COc1ccc([C@@H](CNC(=O)[C@H](NC(=O)c2c(F)cccc2F)C(C)C)[NH+]2CCCCC2)cc1 | C27667695_decoy | MK14 | Decoy | 0 | -7.00177 | -4.7 | -1.21 | -4.503964 | 190,083 |
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 | C03659733_decoy | MK14 | Decoy | 0 | -8.65121 | -7.53 | -0.93 | -10.839143 | 167,724 |
O=C(N/N=C/c1ccccc1O)c1cc(-c2cc(Cl)cc(Cl)c2)n[nH]1 | C17015914_decoy | MK14 | Decoy | 0 | -8.13669 | -5.81 | -0.3 | -4.548916 | 186,339 |
CC[NH+](Cc1ccccc1)Cc1c(O)ccc2c(=O)c(Oc3ccccc3C(C)C)c(C(F)(F)F)oc12 | C01939550_decoy | MK14 | Decoy | 0 | -8.2313 | -4.56 | -3.1 | -3.843884 | 170,727 |
Cn1c2cc(CCCCN3CCCC3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O | CHEMBL271084_active | WEE1 | Active | 1 | -11.7937 | -12.11 | -0 | -19.031975 | 110,838 |
CC(C)(C)[C@H]1CCc2[nH+]c3sc(C(=O)[O-])c(N)c3cc2C1 | C35681271_decoy | MK14 | Decoy | 0 | -5.94764 | -4.23 | -0.86 | -2.575623 | 165,154 |
CC(=O)O/N=C(/C)[C@@]12O[C@@H]1C[C@@H]1[C@H]3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@@]4(C)[C@@H]3CC[C@]12C | C43736000_decoy | MK14 | Decoy | 0 | -6.4267 | -6.13 | -3.29 | -3.891407 | 170,365 |
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NCc3ccco3)c2)[nH]1 | CHEMBL481882_active | MK14 | Active | 1 | -7.05569 | -6.44 | 0.25 | -4.136271 | 157,711 |
CCCc1cc(-c2[nH+]c(C)[nH]c2-c2ccc3c(c2)OCCO3)c(O)cc1O | C39550409_decoy | CXCR4 | Decoy | 0 | -9.19076 | -9.44 | -3.45 | -10.415095 | 84,268 |
O=C1C[C@@H](C(F)(F)F)N(C(=O)COc2ccc(C(=O)c3ccc(F)cc3)cc2)c2ccccc2N1 | C22242634_decoy | MK14 | Decoy | 0 | -7.22047 | -7.75 | -3.73 | -3.861477 | 184,549 |
CC(C)CN(CC(C)C)S(=O)(=O)c1cc(Cl)cc(N)c1Br | C61881907_decoy | MK14 | Decoy | 0 | -6.44202 | -3.88 | -2.88 | -3.067637 | 178,912 |
COc1ccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 | C23374181_decoy | CXCR4 | Decoy | 0 | -9.6022 | -7.79 | -1.71 | -9.918991 | 82,800 |
COc1cc2c(cc1S(=O)(=O)C(C)C)CCN1N[P@@](=O)(S(=O)(=O)c3ccccc3)OC[C@@H]21 | C39465839_decoy | MK14 | Decoy | 0 | -6.50584 | -4.3 | -3.7 | -3.465721 | 193,197 |
C[NH+]1CC[C@@H](NS(=O)(=O)c2sccc2Br)C1 | C42375410_decoy | MK14 | Decoy | 0 | -6.58541 | -4.05 | -2.25 | -3.72823 | 171,448 |
Cc1cc(NC(=O)N[C@H]2CC[NH+](C3CCCC3)C2)ccc1C(=O)NC(C)C | C66682370_decoy | CXCR4 | Decoy | 0 | -9.69519 | -7.31 | -2.94 | -4.06287 | 84,882 |
Cc1ccc([C@]2(O)NC(=O)N[C@@H](c3ccc(-c4cccc([N+](=O)[O-])c4)o3)[C@H]2C(=O)C(F)(F)F)cc1 | C08767668_decoy | MK14 | Decoy | 0 | -7.11017 | -6.03 | -2.09 | -3.85584 | 162,222 |
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N[C@@H](C)c3ccc4c(c3)OCO4)cc2)cc1C | C14484610_decoy | WEE1 | Decoy | 0 | -9.37382 | -9.93 | -3.87 | -7.500517 | 110,972 |
Cc1cccc(/[NH+]=c2/oc3c(C)ncc(CO)c3cc2C(=O)Nc2ccc(Br)cc2)c1 | C02955706_decoy | MK14 | Decoy | 0 | -6.32874 | -5.3 | -3.1 | -3.471871 | 189,565 |
C[C@]1(C(=O)N2CCCc3ccccc32)Cc2ccc(Br)cc2C(=O)O1 | C05033468_decoy | MK14 | Decoy | 0 | -5.51411 | -5.95 | -1.9 | -2.995264 | 173,177 |
CCCCOc1cccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C(C)(C)C)cc4)ccc32)c1 | C38685042_decoy | MK14 | Decoy | 0 | -7.50209 | -7.04 | -3.16 | -5.486164 | 180,651 |
CC[C@@H]([NH3+])[C@H](c1ccsc1)N1CCC(C[NH+](C)C)CC1 | C43123697_decoy | CXCR4 | Decoy | 0 | -8.10595 | -6.33 | -1.98 | -7.419838 | 83,100 |
CNC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2)sc2c1CC[C@H](C)C2 | C12064259_decoy | MK14 | Decoy | 0 | -8.48356 | -5.92 | -1.95 | -4.137564 | 170,580 |
N#CC1=C(N)Oc2cc(OC(=O)COc3c(F)c(F)c(F)c(F)c3F)ccc2[C@H]1c1ccccc1F | C38652310_decoy | MK14 | Decoy | 0 | -8.2485 | -5.87 | -4.4 | -5.413862 | 163,058 |
N#C/C(=C\c1cc([N+](=O)[O-])ccc1OCC(=O)Nc1nccs1)c1nc([O-])c2cc(Cl)ccc2n1 | C35519520_decoy | MK14 | Decoy | 0 | -6.43756 | -5.64 | -3.79 | -3.514548 | 186,193 |
CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCC[C@@H](C[NH+]4CCCC4)C3)c(C(=O)[O-])c2)cc1 | C33253743_decoy | MK14 | Decoy | 0 | -6.64798 | -5.36 | -4.08 | -3.723344 | 181,243 |
CCc1nc(NC(=O)C[NH+]2CCC[C@@H](Cc3nc4ccc(F)cc4[nH]3)C2)sc1C | C19715495_decoy | MK14 | Decoy | 0 | -7.29243 | -5.84 | -2.5 | -4.082267 | 174,508 |
CN(C(=O)c1cccc(O)c1O)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc(Cl)cc1 | C36531474_decoy | MK14 | Decoy | 0 | -6.17488 | -4.78 | -1.92 | -4.065797 | 193,306 |
CC[NH+](Cc1ccccc1)Cc1cc(I)cc(I)c1O | C16662871_decoy | MK14 | Decoy | 0 | -8.34847 | -3.52 | -1.48 | -3.422099 | 172,608 |
CCCCCCN/C(=N/C1CCCCC1)SCC1=CSC2=NCCN12 | CHEMBL461358_active | CXCR4 | Active | 1 | -8.36124 | -6.21 | -1.18 | -8.057091 | 82,613 |
CCc1c(C(=O)OC)sc2nc(C[NH+](Cc3ccccc3)C[C@H](O)COC(C)C)[nH]c(=O)c12 | C36206723_decoy | MK14 | Decoy | 0 | -10.0591 | -5.77 | -2.5 | -6.117192 | 182,852 |
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@H]2[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)N3)cc1C | C14470534_decoy | MK14 | Decoy | 0 | -8.73859 | -5.99 | -3.45 | -3.985658 | 186,031 |
C[C@H](/[NH+]=C/c1ccc(N(C)C)cc1)[C@H](C)/[NH+]=C/c1ccc(N(C)C)cc1 | C02252306_decoy | CXCR4 | Decoy | 0 | -8.16013 | -7.54 | -1.54 | -4.390111 | 84,141 |
CC[C@@H]1C(=O)NCC[NH+]1Cc1ccc2c(c1)C[NH+](Cc1ccc(F)c(OC)c1)CCO2 | C11995440_decoy | MK14 | Decoy | 0 | -8.8043 | -4.68 | -4.63 | -3.86955 | 167,678 |
Cc1c(NC(=O)CSC2=[NH+]C3(CCCCC3)NN2c2ccccc2)c(=O)n(-c2ccccc2)n1C | C59564713_decoy | WEE1 | Decoy | 0 | -8.32941 | -7.88 | -1.53 | -7.108809 | 113,799 |
CC(C)C[NH2+]CC(=O)Nc1ccc(-c2ccc(NC(=O)C[NH2+]CC(C)C)cc2)cc1 | C04792051_decoy | CXCR4 | Decoy | 0 | -8.51611 | -6.36 | -2.27 | -7.494237 | 82,832 |
CCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2cccc(F)c2)cc1Cl | C38700492_decoy | MK14 | Decoy | 0 | -7.6716 | -5.72 | -4.64 | -4.147472 | 180,654 |
CN(c1cccc2ccccc12)S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 | C57007998_decoy | MK14 | Decoy | 0 | -6.58149 | -4.96 | -2.09 | -3.966266 | 173,754 |
C[NH+](C)CCCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1nc2ccc(Cl)cc2s1 | C36660347_decoy | WEE1 | Decoy | 0 | -9.65644 | -5.7 | -3.79 | -6.481706 | 116,538 |
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)C(=O)Nc1ccccc1 | C04330466_decoy | MK14 | Decoy | 0 | -6.90554 | -5.74 | -1.22 | -3.723363 | 163,024 |
C[C@@H](NC(=O)CSc1nc2cc(C(=O)[O-])ccc2c(=O)n1-c1ccccc1F)c1cccs1 | C13266642_decoy | WEE1 | Decoy | 0 | -9.62836 | -9.07 | -1.68 | -15.206133 | 116,765 |
C[C@@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1sc2ccccc2c1Cl | C06586398_decoy | MK14 | Decoy | 0 | -6.25531 | -5.26 | -1.47 | -3.652889 | 185,461 |
CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(Cl)cc2)n2c(s/c(=C\C3=c4ccccc4=[NH+]C3)c2=O)=N1 | C39345392_decoy | MK14 | Decoy | 0 | -6.85847 | -5.79 | -2.78 | -3.854624 | 172,460 |
O=C(N[C@@H](O)C(Cl)(Cl)Cl)N[C@H](O)C(Cl)(Cl)Cl | C18271950_decoy | MK14 | Decoy | 0 | -7.17017 | -3.67 | -3.27 | -2.632438 | 158,052 |
CCc1c(C)sc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccc(OC)cc2)N3)c1C(=O)OC | C18210519_decoy | WEE1 | Decoy | 0 | -8.57502 | -8.16 | -4.6 | -8.472586 | 111,945 |
Cc1cc(C2=NN=C(N[C@@H]3CCCC[C@@H]3C)SC2)c(C)n1CCc1ccccc1 | C06280707_decoy | MK14 | Decoy | 0 | -8.92362 | -5.31 | -3.39 | -5.218557 | 185,175 |
C[NH+]1CCN(CCC[NH2+]Cc2cc(Br)c(Br)o2)CC1 | C50358788_decoy | MK14 | Decoy | 0 | -7.894 | -3.87 | -2.03 | -3.49096 | 160,443 |
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 | C13113358_decoy | MK14 | Decoy | 0 | -3.4415 | -7.28 | -1.41 | -3.26897 | 168,231 |
CCCc1[nH]nc2c1[C@H](c1cccc(Cl)c1Cl)C(C#N)=C(N)O2 | C08973100_decoy | MK14 | Decoy | 0 | -4.96492 | -4.51 | -1.08 | -2.46954 | 184,332 |
Cc1ccc(Cl)cc1NC(=O)N1Cc2c(sc3c2CC[NH+](C)C3)-n2cccc2[C@H]1C | C35426949_decoy | MK14 | Decoy | 0 | -5.54416 | -5.21 | -3.21 | -2.813646 | 170,921 |
Cc1c(C(=O)N(Cc2ccccc2)Cc2ccccc2)oc2c1/C(=N/NC(N)=O)CC(C)(C)C2 | C39856313_decoy | MK14 | Decoy | 0 | -7.29906 | -5.57 | -2.09 | -3.775803 | 166,611 |
NC(=[NH2+])NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(Br)cc2)cc1 | C09199409_decoy | CXCR4 | Decoy | 0 | -10.4391 | -7.66 | -2.56 | -8.565467 | 84,807 |
CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@@H](C)Oc4ccccc4F)ccc32)cc1 | C38685842_decoy | MK14 | Decoy | 0 | -6.4066 | -6.47 | -2.1 | -4.437579 | 169,056 |
CC[C@@H](c1nnnn1C[C@@H]1CCCO1)[NH+](Cc1cc2cc(C)c(C)cc2[nH]c1=O)C1CCCC1 | C13064630_decoy | MK14 | Decoy | 0 | -6.98738 | -5.15 | -1.75 | -3.602613 | 182,691 |
CN1CCN(CCCn2c3ccc(O)cc3c3c4c(c(-c5ccccc5Cl)cc32)C(=O)NC4=O)CC1 | CHEMBL508412_active | WEE1 | Active | 1 | -12.3053 | -12.72 | 0.09 | -15.620925 | 110,870 |
N#CC1(NC(=O)CNc2ccccc2[NH+]2CCC(O)CC2)CCCC1 | C55888040_decoy | MK14 | Decoy | 0 | -6.83927 | -6.84 | -1.56 | -6.183801 | 160,262 |
Nc1nc(SCCOc2ccc(S(N)(=O)=O)cc2)nc2sccc12 | C32841120_decoy | MK14 | Decoy | 0 | -8.28924 | -4.95 | -3.95 | -3.641597 | 180,140 |
CCOc1ccc(N2C(=O)c3cc4occc4n3C[C@]2(C)C(=O)NC2CCCCCC2)cc1 | C21526487_decoy | MK14 | Decoy | 0 | -5.90951 | -5.69 | -1.24 | -3.232307 | 177,446 |
COc1ccc(N2C[C@H]([C@H]3[NH+]=c4ccc(C)cc4=[NH+]3)CC2=O)cc1 | C63221925_decoy | CXCR4 | Decoy | 0 | -7.89481 | -7.64 | -1.73 | -3.194859 | 84,170 |
CCCOc1c(Br)cc(/C=C(\C#N)C2[NH+]=c3ccccc3=[NH+]2)cc1OCC | C39934648_decoy | CXCR4 | Decoy | 0 | -9.89387 | -6.85 | -1.73 | -7.997102 | 83,804 |
C[C@]1(c2cc3ccccc3o2)NC(=O)N(Cc2ccc(Cl)cc2)C1=O | C30344807_decoy | MK14 | Decoy | 0 | -4.97375 | -5.45 | -0.89 | -3.491175 | 167,911 |
C[C@H](O)[C@]1(O)CC[C@H]2[C@H]3CC[C@@]4(C)C[C@H](O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C | C43722182_decoy | MK14 | Decoy | 0 | -8.23118 | -5.39 | -1.99 | -2.355662 | 171,195 |
[NH3+][C@@H](Cc1c[nH]c2ccccc12)[C@H]1NN[C@H](SCc2ccc(Cl)c(Cl)c2)O1 | C38965849_decoy | MK14 | Decoy | 0 | -8.43877 | -5.24 | -1.21 | -3.712421 | 160,697 |
C[C@H](S[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)O1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 | C39938924_decoy | MK14 | Decoy | 0 | -6.52915 | -6.11 | -2.91 | -4.706351 | 168,667 |
CC(C)Oc1ccc(/C=C(\C#N)C2[NH+]=c3ccccc3=[NH+]2)c(OC(C)C)c1 | C39370759_decoy | CXCR4 | Decoy | 0 | -8.23628 | -8.27 | -2.77 | -7.638321 | 84,145 |
COc1cc([C@@H](C)[NH2+]Cc2sc3ccccc3c2Cl)ccc1OCCO | C67449474_decoy | MK14 | Decoy | 0 | -7.59503 | -4.44 | -2.16 | -3.792826 | 168,521 |
Cc1nc2ccc3nc(NC(=O)/C=C/c4cccs4)sc3c2s1 | C04167566_decoy | MK14 | Decoy | 0 | -9.26773 | -4.49 | -0.89 | -3.836677 | 171,676 |
COc1ccc(CC[C@H](C)NC(=O)[C@H]2CN(C(=O)c3sccc3C)CC23CC[NH2+]CC3)cc1 | C39675490_decoy | MK14 | Decoy | 0 | -8.92838 | -5.37 | -3.41 | -4.67365 | 176,897 |
C=CCN(Cc1ccc(Cl)s1)C(=O)c1csc(Br)c1 | C37499213_decoy | MK14 | Decoy | 0 | -9.09932 | -6.36 | -1.57 | -7.956555 | 174,701 |
CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2OC(C)C)NC(=O)N1 | C00666399_decoy | MK14 | Decoy | 0 | -4.95737 | -5.77 | -1.54 | -2.663992 | 165,722 |
Cc1ccc(N)c(NC(=O)C2CCOCC2)c1C | C61671015_decoy | WEE1 | Decoy | 0 | -6.85785 | -8.67 | -2.36 | -10.966544 | 112,651 |
COc1ccc([C@@H]2NC[C@@H](c3ccccc3Cl)C3=c4ccccc4=[NH+][C@H]32)cc1OC | C63778169_decoy | MK14 | Decoy | 0 | -6.2536 | -4.68 | -1.69 | -2.938065 | 187,669 |
CCC1CC[NH+]([C@@H](C[NH3+])c2cc(Br)c3c(c2)OCO3)CC1 | C48907438_decoy | MK14 | Decoy | 0 | -8.38225 | -4.04 | -2.22 | -3.377302 | 162,044 |
COC[C@@H]1CCC[NH+]1CCC1=c2cc(F)ccc2=[NH+][C@@H]1C | C64110979_decoy | CXCR4 | Decoy | 0 | -7.65775 | -7.04 | -2.1 | -7.956593 | 83,882 |
O=C(NC1CCCCC1)c1c(NC(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)[O-])sc2c1CCCC2 | C19641836_decoy | MK14 | Decoy | 0 | -6.92417 | -5.65 | -3.12 | -3.771029 | 186,229 |
Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(C(C)C)cc2)sc1C | C02249529_decoy | MK14 | Decoy | 0 | -5.65311 | -5.64 | -3.81 | -3.812156 | 181,273 |
Cc1ccccc1CSC1[NH+]=c2cc3ccccc3cc2=[NH+]1 | C39370777_decoy | CXCR4 | Decoy | 0 | -7.51207 | -7.12 | -1.23 | -4.87465 | 83,847 |
COc1cc(C[NH2+]CCCC[NH+](C)C)cc(Br)c1OC | C45598427_decoy | CXCR4 | Decoy | 0 | -7.60891 | -6.78 | -2.32 | -7.73405 | 85,719 |
CC(C)(C)c1ccc(C[NH+](CCc2c[nH]c3ccccc23)Cc2[nH+]c(C(=O)[O-])co2)cc1 | C36054049_decoy | MK14 | Decoy | 0 | -6.59994 | -5.5 | -1.16 | -3.525598 | 169,001 |
O=C(COc1ccc2ccccc2c1Br)NNC(=O)c1cccc([N+](=O)[O-])c1 | C12576118_decoy | MK14 | Decoy | 0 | -5.82421 | -5.14 | -1.37 | -3.119056 | 182,634 |
COc1ccccc1[C@H]1[C@H]2CCCC[C@@]2(O)CC[NH+]1C/C=C/c1ccccc1 | C15953824_decoy | MK14 | Decoy | 0 | -5.13124 | -4.83 | -1.65 | -2.846101 | 167,235 |
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