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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)NS(=O)(=O)Cc1ccccc1CNc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-] | C24717688_decoy | MK14 | Decoy | 0 | -4.93463 | -4.85 | -1.4 | -3.862048 | 184,995 |
CCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1 | C35742469_decoy | MK14 | Decoy | 0 | -6.0919 | -6.61 | -4.35 | -5.397469 | 174,248 |
Cc1ccc2[nH]c(C(=O)N3CCC([C@@H](Cc4ccccc4)[NH+](C)CC4=CN(C)N[C@@H]4C)CC3)cc2c1 | C39531942_decoy | WEE1 | Decoy | 0 | -8.98845 | -5.6 | -4.74 | -5.08902 | 114,922 |
CC[C@H]([NH3+])Cc1cc(Br)ccc1O[C@@H](C)C(=O)NC(C)C | C37725530_decoy | MK14 | Decoy | 0 | -9.14698 | -6.47 | -0.93 | -8.165032 | 166,126 |
C/C(=N\Nc1ncnc2sc(C)c(C)c12)c1ccc(Br)cc1 | C08284603_decoy | MK14 | Decoy | 0 | -6.99874 | -4.7 | -0.14 | -2.756375 | 188,631 |
O=C(Cc1csc(-c2ccco2)n1)NC[C@@H]1CC2c3ccccc3C1c1ccccc12 | C25531780_decoy | MK14 | Decoy | 0 | -6.84647 | -7.53 | -5.5 | -5.427058 | 185,553 |
C[C@@]1(c2cccc(Br)c2)NC(=O)N(CC(=O)NCCc2ccc(Cl)cc2Cl)C1=O | C02651461_decoy | MK14 | Decoy | 0 | -9.18689 | -6.11 | -1.75 | -4.673453 | 183,727 |
Cc1ccc(Cc2nc3ncc(Br)cc3[nH]2)cc1 | C43461099_decoy | MK14 | Decoy | 0 | -8.08713 | -7.6 | -0.58 | -12.865263 | 158,759 |
Clc1cccc(N[C@@H]2CCCSC2)c1-n1cccn1 | C61588475_decoy | MK14 | Decoy | 0 | -7.78169 | -6.39 | -2.7 | -10.161845 | 185,860 |
CC(C)CN(CC[NH+](C)C)[C@H](C[NH3+])c1ccc(Br)cc1 | C42744956_decoy | CXCR4 | Decoy | 0 | -8.60501 | -6.47 | -1.25 | -9.293804 | 82,952 |
CCOC(=O)C1=C(C)N=c2s/c(=C\C3=c4ccccc4=[NH+]C3)c(=O)n2[C@H]1c1cccc2ccccc12 | C39280211_decoy | MK14 | Decoy | 0 | -7.47501 | -7.08 | -3.55 | -3.910971 | 187,907 |
COc1ccc([C@@H]2C(C#N)=C(SCC(=O)Nc3c(C)cc(C)cc3C)NC3=C2C(=O)CC(C)(C)C3)cc1 | C13297914_decoy | MK14 | Decoy | 0 | -6.67448 | -1.85 | -3.45 | -2.635441 | 183,718 |
C/C=C\CN1C(=O)[C@@H]2[C@@H](C1=O)[C@](Cc1c[nH]c3ccccc13)(C(=O)[O-])[NH2+][C@H]2c1ccccc1OC | C34261835_decoy | MK14 | Decoy | 0 | -6.01748 | -6.86 | -2.6 | -3.811269 | 179,201 |
Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+](Cc3ccccc3)Cc3ccco3)cc2c1 | C06300791_decoy | MK14 | Decoy | 0 | -6.9934 | -4.95 | -2.8 | -3.573337 | 181,437 |
CC(C)n1cc(N[C@H]2CCSc3ccc(Cl)cc32)cn1 | C61683069_decoy | MK14 | Decoy | 0 | -8.00724 | -4.52 | -1.21 | -3.748983 | 185,861 |
CCOC(=O)c1c(NC(=O)[C@@H](C)Oc2coc(C[NH+]3CCc4ccccc4C3)cc2=O)sc2c1CCC2 | C09286440_decoy | MK14 | Decoy | 0 | -10.5457 | -8.33 | -3.75 | -7.904469 | 181,423 |
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1Nc1ccnc(N(C)C2CCN(C)CC2)n1 | CHEMBL366080_active | MK14 | Active | 1 | -9.98415 | -5.95 | -2.65 | -5.398462 | 157,746 |
CC(C)[C@H](C)[NH+](C)[C@@H](C)C(=O)Nc1c(N)cc(Cl)cc1Cl | C36786486_decoy | MK14 | Decoy | 0 | -6.70325 | -4.31 | -2.43 | -3.167541 | 167,587 |
C[C@@]1(C(=O)NC2CCCC2)COc2c(oc3ccccc23)C(=O)N1Cc1ccccc1 | C33315206_decoy | MK14 | Decoy | 0 | -4.87984 | -7.29 | -2.09 | -3.192949 | 189,950 |
N#C[C@H]1C2=C(CCCCCC2)S[C@@H]1NC(=O)CSc1nc(N)cc(=O)[nH]1 | C39962495_decoy | MK14 | Decoy | 0 | -7.93685 | -5.22 | -1.87 | -4.110903 | 179,750 |
CCCCCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@]1(C)[C@@H]2CC(=O)Nc1ccccc1 | C43554326_decoy | MK14 | Decoy | 0 | -9.16323 | -4.76 | -3.24 | -5.162218 | 167,463 |
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccs3)c2=O)=C(C(N)=O)[C@H]1c1cccs1 | C09695275_decoy | MK14 | Decoy | 0 | -10.1848 | -5.61 | -1.36 | -5.860579 | 159,531 |
CC(C)CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C | C33939837_decoy | MK14 | Decoy | 0 | -6.87176 | -5.07 | -2.39 | -3.556573 | 178,506 |
CC(C)CNC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1CCc1ccc(S(N)(=O)=O)cc1 | C16828578_decoy | MK14 | Decoy | 0 | -7.43414 | -5.34 | -2.79 | -4.132199 | 186,758 |
COc1ccccc1NC(=O)C1=C(C)[NH+]=C2SCCCN2[C@@H]1c1cccc(NC(=O)C2CCCC2)c1 | C40368181_decoy | WEE1 | Decoy | 0 | -10.0382 | -9.32 | -2.88 | -9.635656 | 116,389 |
CCc1ccccc1NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 | C14710609_decoy | MK14 | Decoy | 0 | -9.17446 | -5.57 | -1.54 | -6.140825 | 177,940 |
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(Br)cc1 | C00648047_decoy | MK14 | Decoy | 0 | -6.77608 | -4.49 | -1.86 | -3.257526 | 179,293 |
CCN1CCN(C(=O)CCN2CC3=C(C2=O)[C@@H](c2ccc(C(F)(F)F)cc2)NC(=O)N3C)CC1 | C35967105_decoy | MK14 | Decoy | 0 | -6.46063 | -6.05 | -2.81 | -3.874798 | 192,904 |
O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F | C36187387_decoy | MK14 | Decoy | 0 | -6.67977 | -6.08 | -3.47 | -4.770726 | 181,192 |
O=C1C2=C(Nc3[nH]n(-c4ccccc4)c(=O)c3[C@@H]2c2ccc(Br)cc2)c2ccccc21 | C18195575_decoy | MK14 | Decoy | 0 | -7.40859 | -5.23 | -2.89 | -3.141163 | 172,770 |
Cc1ccc(OC[C@@H](C)NC(=O)c2cc3c([nH]c2=O)CCCC3=O)cc1 | C67330948_decoy | MK14 | Decoy | 0 | -6.801 | -5.14 | -1.96 | -3.998953 | 166,321 |
C1=C(c2ccccc2)N=N[C@H]1[C@@H]1Nn2c(nnc2C(c2ccccc2)c2ccccc2)S1 | C38745143_decoy | MK14 | Decoy | 0 | -6.65575 | -7.64 | -2.8 | -4.156108 | 173,304 |
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2F)N2C(/C=C(\[O-])NC[C@@H]3CCCO3)=CSC2=N1 | C35703712_decoy | WEE1 | Decoy | 0 | -8.65052 | -8.73 | -2.04 | -7.743652 | 115,473 |
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)NC(=O)N1 | C00634866_decoy | MK14 | Decoy | 0 | -5.10454 | -4.85 | -0.99 | -2.819398 | 178,272 |
Cc1ccc(Cl)cc1NC(=O)CSc1nnc2n(CCC(C)C)c(=O)c3sccc3n12 | C35531720_decoy | MK14 | Decoy | 0 | -8.34035 | -4.23 | -2.1 | -4.706788 | 185,970 |
O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)NC1=O)Nc1ccccc1 | C39887814_decoy | MK14 | Decoy | 0 | -10.1481 | -6.01 | -4.26 | -6.208881 | 191,648 |
Brc1ccc(-c2nnc3n2CN(Cc2ccccn2)CS3)cc1 | C30825290_decoy | MK14 | Decoy | 0 | -7.75951 | -6.88 | -0.22 | -6.545848 | 192,090 |
Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C([O-])C(=O)N2CCO)o1 | C40112198_decoy | WEE1 | Decoy | 0 | -8.72662 | -6.33 | -3.54 | -6.46064 | 114,192 |
CSCC[C@@H](NC(=O)c1csc2c1CCCC2)c1nnc2ccccn12 | C53334946_decoy | MK14 | Decoy | 0 | -5.97233 | -4.58 | -2.12 | -3.240418 | 173,858 |
O[C@@H](CCN1CCCc2ccccc21)c1ccc2c(c1)CCCC2 | C41145494_decoy | MK14 | Decoy | 0 | -8.5447 | -6.27 | -4.18 | -4.771944 | 171,101 |
Cc1csc(NC(=O)CS[C@@H]2N=N[C@H](Cc3cc(=O)[nH]c(=O)[nH]3)N2c2ccc(Cl)cc2)n1 | C39363125_decoy | MK14 | Decoy | 0 | -6.87851 | -6.37 | -3.05 | -4.154301 | 191,212 |
CCC[NH2+][C@H](C)c1sc(N2CCNC(=O)CC2)nc1C | C62101899_decoy | MK14 | Decoy | 0 | -7.31888 | -4.2 | -3.24 | -3.199283 | 158,709 |
Cc1cc(NC(=S)NC(=O)c2cccs2)cc(-c2nc3cc(C(C)C)ccc3o2)c1O | C30826268_decoy | WEE1 | Decoy | 0 | -9.76274 | -9.16 | -1.6 | -10.166055 | 114,276 |
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]1C/C=C1/C=COC1=O | C55161798_decoy | MK14 | Decoy | 0 | -7.7216 | -8.99 | -2.64 | -3.885939 | 159,061 |
O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1O)Nc1ccc([N+](=O)[O-])cc1 | C09980702_decoy | MK14 | Decoy | 0 | -7.46809 | -5.6 | -1.34 | -4.588054 | 191,183 |
N[C@@H]1Oc2ccc(Cl)cc2C(=O)[C@H]1C1[NH+]=c2ccccc2=[NH+]1 | C63929405_decoy | MK14 | Decoy | 0 | -5.21008 | -8.22 | -1.72 | -4.09451 | 161,260 |
O=C1Nc2ccc(Br)cc2/C1=C1/S/C(=N/c2ccccn2)N(C2CCCCC2)C1=O | C39863070_decoy | MK14 | Decoy | 0 | -6.93006 | -5.52 | -1.25 | -2.890803 | 158,103 |
COc1ccc(Cl)cc1C(=O)NNC(=O)[C@@H]1CCC[C@@H](C(F)(F)F)C1 | C40140384_decoy | MK14 | Decoy | 0 | -7.68533 | -7.58 | -2.19 | -4.192224 | 178,299 |
CC1(C)CCCN1c1ccc(/C(N)=N/O)c(C(F)(F)F)c1 | C63067335_decoy | WEE1 | Decoy | 0 | -6.14938 | -9.12 | -0.88 | -9.759753 | 112,801 |
Cc1c(C)n(C[C@@H](O)Cn2c(C(F)(F)F)nc3ccccc32)c2c(Cl)cccc12 | C28297128_decoy | MK14 | Decoy | 0 | -5.99544 | -6.24 | -1.78 | -4.154122 | 185,202 |
CCC[NH+](CC(=O)Nc1ccc(Cl)cc1Cl)CN1C(=O)NC2(CCCC2)C1=O | C09442278_decoy | MK14 | Decoy | 0 | -6.97617 | -6.82 | -2.01 | -4.067845 | 165,328 |
Clc1ccccc1C[NH2+]Cc1cc2cc3c(cc2nc1N1CC[NH+]2CCC[C@@H]2C1)OCO3 | C20909794_decoy | MK14 | Decoy | 0 | -6.89823 | -5.82 | -1.79 | -3.411983 | 161,683 |
CC(C)[C@H](C[NH2+]C1CCS(=O)(=O)CC1)N1CC[NH+](C)CC1 | C40770246_decoy | CXCR4 | Decoy | 0 | -8.31828 | -6.49 | -1.13 | -7.088182 | 85,007 |
COc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl | C02177980_decoy | MK14 | Decoy | 0 | -9.66076 | -5.5 | -1.98 | -5.958611 | 166,924 |
Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccc(F)cc3)=NC2=O)c(C)c1 | C28160554_decoy | MK14 | Decoy | 0 | -8.34708 | -5.8 | -2.7 | -4.084895 | 179,601 |
Nc1ccc(-c2nc(-c3cccc(Br)c3)no2)cc1F | C63010001_decoy | WEE1 | Decoy | 0 | -7.8232 | -8.9 | -0.95 | -7.122933 | 114,702 |
O=C(Cc1ccc2c(c1)CCCC2)N1CCO[C@H]2CCCC[C@H]21 | C59309581_decoy | MK14 | Decoy | 0 | -7.93307 | -4.73 | -1.86 | -3.03885 | 174,915 |
CC[C@@H]([NH3+])[C@@H](c1cc(Br)cs1)n1nc(C)c(Br)c1C | C50588931_decoy | MK14 | Decoy | 0 | -6.53089 | -6.25 | -1.32 | -3.548036 | 171,913 |
N#C/C(=C\c1ccc(-c2cccc(Br)c2)o1)C(=O)N[C@@H]1CCS(=O)(=O)C1 | C01462164_decoy | MK14 | Decoy | 0 | -8.14566 | -5.29 | -0.77 | -4.219284 | 174,923 |
COc1ccc(C2=N[C@@H](c3ccc(C(F)(F)F)cc3)[NH2+][C@@H](c3cc(Cl)ccc3O)C2)cc1 | C20764560_decoy | MK14 | Decoy | 0 | -7.75197 | -5.06 | -2.03 | -3.526926 | 189,594 |
CC(C)(C)c1ccc(-c2nnc(SCC3=NC(=O)[C@@H]4SC=CC4=N3)n2N)cc1 | C39779855_decoy | WEE1 | Decoy | 0 | -9.53692 | -8.83 | -0.3 | -8.563874 | 113,548 |
CCCCCOc1cccc([C@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)c1 | C39914637_decoy | MK14 | Decoy | 0 | -5.81075 | -4.81 | -3.99 | -4.165081 | 180,512 |
CC1=C(C(=O)N(C)C)[C@H](c2ccc(Cl)cc2)N2C(/C=C(\[O-])NCc3ccco3)=CSC2=N1 | C36072039_decoy | WEE1 | Decoy | 0 | -8.12931 | -5 | -2.02 | -5.17822 | 116,736 |
CCCCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2cc(OC(=O)COc3cc(C)cc(C)c3)ccc21 | C38682984_decoy | MK14 | Decoy | 0 | -6.68897 | -6.37 | -2.36 | -3.778493 | 180,852 |
[H]/N=c1\cc(C)sn1/C(=N\c1ccc(Cl)cc1)Nc1ccc(OC)cc1 | C20343992_decoy | MK14 | Decoy | 0 | -5.56363 | -4.79 | -0.84 | -2.721749 | 169,589 |
CC(C)(C)c1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3-c2ccc(F)cc2)cc1 | C03105576_decoy | MK14 | Decoy | 0 | -7.36209 | -5.31 | -1.09 | -3.680412 | 181,973 |
O=C(C[NH+]1CCc2sccc2[C@@H]1c1ccccc1)Nc1ccccc1I | C12758957_decoy | MK14 | Decoy | 0 | -8.30109 | -5.04 | -3.47 | -4.036177 | 172,683 |
C=CCN1C(SCC2[NH+]=c3ccccc3=[NH+]2)=NN[C@@H]1c1cccc(Cl)c1 | C63165318_decoy | MK14 | Decoy | 0 | -8.57211 | -6.62 | -2.19 | -8.159286 | 160,950 |
C[C@H]1CCC[C@H](N(C)C(=O)Nc2ccc([C@@H](C)O)cc2)C1 | C48997137_decoy | MK14 | Decoy | 0 | -8.021 | -4.8 | -1.12 | -3.432819 | 184,152 |
CC(C)c1nn2c(=O)cc(N3CCN(c4ccc([N+](=O)[O-])c(NCCc5ccccc5)c4)CC3)[nH+]c2s1 | C05945209_decoy | MK14 | Decoy | 0 | -7.88953 | -6.14 | -3.97 | -4.541069 | 162,469 |
Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)c1 | C01884960_decoy | MK14 | Decoy | 0 | -6.66806 | -5.85 | -0.91 | -3.479165 | 181,129 |
CC(C)[NH+](CCNC(=O)[C@@H]1CN(C(=O)c2ccccc2C(F)(F)F)CC12CC[NH2+]CC2)C(C)C | C39634703_decoy | CXCR4 | Decoy | 0 | -9.29891 | -9.13 | -3.33 | -4.46188 | 83,344 |
CONC[C@@H](c1ccc(S(=O)(=O)C(C)C)cc1)N1CC[NH2+][C@H](S(=O)(=O)Oc2ccccc2)C1 | C39540247_decoy | MK14 | Decoy | 0 | -7.65006 | -5.85 | -3.6 | -3.977524 | 163,255 |
C[C@@H]1CN/C(=N\c2ccc3c(c2)OC(F)(F)O3)S1 | C35057418_decoy | MK14 | Decoy | 0 | -6.65873 | -5.12 | -0.76 | -3.212102 | 163,686 |
CC1=C(C(=O)Nc2ccc(C)c(C)c2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)NC(=S)N1 | C08843886_decoy | MK14 | Decoy | 0 | -5.27422 | -5.35 | -3.16 | -2.920831 | 168,826 |
Cc1ccc(N(C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]2C=CS(=O)(=O)C2)cc1C | C04165426_decoy | MK14 | Decoy | 0 | -6.38579 | -4.73 | -3.34 | -2.886396 | 179,389 |
CC(C)(C)c1cc(CCC(=O)N/N=C/c2cccc(I)c2)cc(C(C)(C)C)c1O | C09846056_decoy | MK14 | Decoy | 0 | -8.74804 | -4.49 | -1.67 | -4.868422 | 165,676 |
CCN1C(=O)N(Cc2cccc3ccccc23)C(=O)C12CC[NH+](CC1=c3ccccc3=[NH+]C1)CC2 | C63985828_decoy | MK14 | Decoy | 0 | -6.38319 | -5.22 | -3.58 | -3.092908 | 158,165 |
Cc1ccc(C(=O)Nc2ccon2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O | CHEMBL1092012_active | MK14 | Active | 1 | -7.05579 | -10.65 | 0.33 | -5.628621 | 157,275 |
Cc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccccc32)s1 | C00565330_decoy | MK14 | Decoy | 0 | -7.46074 | -4.38 | -0.63 | -3.090836 | 158,939 |
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NC(=S)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 | C09229697_decoy | MK14 | Decoy | 0 | -5.18291 | -6.24 | -3.64 | -3.116126 | 190,173 |
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)C1=O | C24002958_decoy | MK14 | Decoy | 0 | -8.79715 | -6.63 | -3.13 | -5.330114 | 187,143 |
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)OCc2nc(N)c3ccccc3n2)c(C)c1 | C45795731_decoy | MK14 | Decoy | 0 | -6.12716 | -7.81 | -3.6 | -3.99234 | 183,262 |
O=C([O-])c1cc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)ccc1O | C13197819_decoy | WEE1 | Decoy | 0 | -7.45478 | -8.7 | -1.37 | -6.389634 | 114,158 |
NS(=O)(=O)c1ccc(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)s1 | C25134779_decoy | MK14 | Decoy | 0 | -7.23442 | -4.93 | -3.34 | -3.523045 | 178,598 |
NS(=O)(=O)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1 | CHEMBL1089520_active | MK14 | Active | 1 | -9.80449 | -7.8 | -0.51 | -10.58796 | 157,517 |
COc1cc(OC)c(N[C@H]2[NH+]=c3ccccc3=N/C2=N\S(=O)(=O)c2ccc(F)cc2)cc1Cl | C38980367_decoy2 | MK14 | Decoy | 0 | -6.41357 | -5.79 | null | -4.672904 | 172,921 |
O=C1C[C@@H](c2ccccc2Cl)CC2=C1[C@@H](c1coc3ccc(Cl)cc3c1=O)Nc1ccccc1N2 | C21258942_decoy | MK14 | Decoy | 0 | -7.67289 | -5.42 | -1.32 | -2.866377 | 175,102 |
C[C@@](CC1=c2ccccc2=[NH+]C1)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccn1 | C52603393_decoy | MK14 | Decoy | 0 | -7.00768 | -5.55 | -1.07 | -3.727863 | 170,710 |
Cc1ccc(S(=O)(=O)N[C@H]2Nc3ccc(NC(=O)[C@@H]4C=C(c5cccs5)N=N4)cc3S2)cc1 | C63600832_decoy | MK14 | Decoy | 0 | -7.44897 | -5.84 | -3.04 | -3.876529 | 182,021 |
CC(C)[C@H]([NH2+][C@@H](C)C(=O)Nc1ccc(Br)cc1F)c1ccc2c(c1)OCCO2 | C11093892_decoy | MK14 | Decoy | 0 | -8.87066 | -4.98 | -2.9 | -4.16127 | 169,081 |
COc1cc([C@@H]2C(C#N)=C(SCC(=O)NC3CCCCC3)N=C3CCCC([O-])=C32)ccc1O | C01144568_decoy | MK14 | Decoy | 0 | -9.35457 | -5.51 | -2.23 | -4.46848 | 186,518 |
COc1ccccc1NC(=O)c1ccc(NC(=O)[C@H](C)[NH2+][C@H](C)C(C)C)cc1 | C16518688_decoy | CXCR4 | Decoy | 0 | -7.46631 | -8.55 | -3.75 | -7.129019 | 84,359 |
CC(C)CCNC(=O)CSc1nc(Cl)cc(N2CCN(C(=O)CC(C)(C)C)[C@H](C)C2)n1 | C35294158_decoy | MK14 | Decoy | 0 | -8.44755 | -4.69 | -3.78 | -3.931734 | 166,346 |
O=C(CSc1n[nH]c(N/N=C/c2ccccc2OCc2ccccc2)n1)Nc1nccs1 | C59019246_decoy | MK14 | Decoy | 0 | -9.61486 | -5.79 | -2.14 | -5.216558 | 182,117 |
N#CC1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)s1 | C08809648_decoy | WEE1 | Decoy | 0 | -7.65176 | -5.18 | -0.83 | -4.466333 | 113,557 |
O=C(NCCC1=c2ccccc2=[NH+]C1)c1csc(Nc2ccccc2)n1 | C64409181_decoy | MK14 | Decoy | 0 | -7.83147 | -5.91 | -1.72 | -4.401173 | 169,558 |
COc1cc(-c2nc(C[NH+]3CCCC[C@@H]3c3nccs3)c(C)o2)ccc1F | C14971111_decoy | CXCR4 | Decoy | 0 | -9.645 | -8.05 | -3.6 | -10.180312 | 85,796 |
C=CCNC(=O)c1ccc(N2CCOc3ccc(Cl)cc32)s1 | C21163381_decoy | MK14 | Decoy | 0 | -9.53108 | -4.51 | -0.93 | -4.043421 | 185,591 |
CCCCCCC(=O)NN=c1c2ccccc2[nH]c2ccccc12 | C06386579_decoy | MK14 | Decoy | 0 | -8.02625 | -4.81 | -2.2 | -4.567916 | 180,998 |
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