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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
O=C([O-])c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCCO3)ccc1Br | C33048506_decoy | WEE1 | Decoy | 0 | -8.38345 | -9.29 | -1.04 | -9.631859 | 112,832 |
CCC[NH+]1CC[C@@H](CNC(=O)C(=O)Nc2ccc(C(=O)NC(C)C)cc2C)C1 | C67393139_decoy | WEE1 | Decoy | 0 | -7.87266 | -7.82 | -2.45 | -7.100864 | 117,050 |
O=C(Nc1cccc(S(=O)(=O)NC2=[NH+]CCC2)c1)[C@H](Sc1ccccc1)c1ccccc1 | C09245847_decoy | WEE1 | Decoy | 0 | -9.44585 | -9.94 | -1 | -12.369826 | 111,504 |
C=CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc(S(N)(=O)=O)ccc21 | C12309225_decoy | WEE1 | Decoy | 0 | -10.5872 | -7.35 | -2.62 | -7.567892 | 114,149 |
C[C@@H](S[C@@H]1[NH+]=c2ccc(Cl)cc2=[NH+]1)C(=O)N1CCCCCC1 | C63730994_decoy | CXCR4 | Decoy | 0 | -8.22071 | -7.55 | -2.91 | -3.672923 | 83,581 |
CN(C)c1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4Cl)c32)cc1 | C36618838_decoy | MK14 | Decoy | 0 | -5.53351 | -4.81 | 0.2 | -2.579841 | 177,009 |
Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3ccc(F)cc3)C[C@@H]2C)c1 | C32971158_decoy | WEE1 | Decoy | 0 | -9.49768 | -7.73 | -3.84 | -8.155457 | 116,726 |
O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2 | C38563338_decoy | MK14 | Decoy | 0 | -8.21018 | -5.16 | -3.18 | -3.903597 | 192,606 |
CC[C@@H]1CCCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)C1 | C37404937_decoy | MK14 | Decoy | 0 | -8.77199 | -4.61 | -2.29 | -4.368862 | 170,106 |
CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCC[NH+]3CC)C(=O)Nc3ccc(Cl)cc3)cc2c1 | C12708929_decoy | MK14 | Decoy | 0 | -8.13992 | -5.05 | -2.88 | -4.348925 | 176,129 |
CN(C(=O)CC[C@@H]1CCC[NH+](Cc2ccc(OCCO)cc2)C1)C1CC[NH+](C)CC1 | C12021507_decoy | MK14 | Decoy | 0 | -8.50918 | -4.47 | -3.22 | -3.390337 | 161,677 |
CC1=C2[C@H](c3cccc(C(F)(F)F)c3)CC(=O)N[C@@H]2N(C2=NC=NC3=NC=N[C@@H]32)N1 | C38598972_decoy | WEE1 | Decoy | 0 | -7.30213 | -8.3 | -3.97 | -6.291776 | 112,337 |
O=C(/C=C/c1ccc2ccccc2n1)N1CCc2sccc2[C@H]1c1cccs1 | C08162099_decoy | MK14 | Decoy | 0 | -8.85713 | -5.3 | -2.84 | -3.902819 | 170,092 |
O=C(Cc1ccccc1[N+](=O)[O-])N1CCC[C@@H]1c1ccc2c(c1)OCCO2 | C15541780_decoy | MK14 | Decoy | 0 | -6.56794 | -6.62 | -3.08 | -4.807206 | 171,790 |
C[C@H](Nc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2 | C32512453_decoy | MK14 | Decoy | 0 | -7.43382 | -4.42 | -1.38 | -3.572973 | 177,721 |
Cc1ccc2c(C)c(C(=O)N(Cc3ccc(Cl)cc3Cl)[C@H]3CCS(=O)(=O)C3)oc2c1 | C39909326_decoy | MK14 | Decoy | 0 | -6.65031 | -4.68 | -2.29 | -2.937493 | 185,055 |
Cc1sc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(C#N)c1C | C02757266_decoy | MK14 | Decoy | 0 | -9.24454 | -4.42 | -0.49 | -4.742299 | 157,987 |
CC[C@@H]([NH3+])Cc1ccc(OCCc2scnc2C)c(Br)c1 | C62704833_decoy | MK14 | Decoy | 0 | -8.56284 | -6.48 | -1.55 | -7.157684 | 169,816 |
O=C(NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc2c(c1)OCO2 | C32126266_decoy | WEE1 | Decoy | 0 | -9.55647 | -8.37 | -3.58 | -7.459593 | 115,777 |
CC(=O)c1cc2c(cc1NC(=O)COC(=O)/C=C/c1sc3ccccc3c1Cl)OCO2 | C19298502_decoy | MK14 | Decoy | 0 | -6.17397 | -5.28 | -1.77 | -3.366644 | 184,794 |
O=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN(C(=O)Nc3ccccc3C(F)(F)F)C2)s1 | C33113028_decoy | WEE1 | Decoy | 0 | -8.697 | -9.31 | -1.57 | -8.072797 | 112,992 |
O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1nnc(SCc2ccc(Cl)cc2)s1 | C32699884_decoy | MK14 | Decoy | 0 | -8.99717 | -5.82 | -2.02 | -5.06794 | 188,049 |
COc1ccc(NC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1Cl | C07955999_decoy | CXCR4 | Decoy | 0 | -7.76274 | -8.21 | -1.64 | -10.253012 | 84,398 |
Cn1c(=O)c(-c2c(Cl)ccc(O)c2Cl)cc2cnc(Nc3ccccc3)nc21 | CHEMBL181233_active | WEE1 | Active | 1 | -10.3313 | -10.56 | 0.19 | -16.829567 | 110,864 |
Cn1cc(/C=C2\Cc3ccccc3C2=O)c(-c2ccc([N+](=O)[O-])cc2)n1 | C66405352_decoy | MK14 | Decoy | 0 | -6.87283 | -5.42 | -2.85 | -4.093978 | 171,769 |
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1 | C01085011_decoy | MK14 | Decoy | 0 | -7.03658 | -5.1 | -0.81 | -3.444399 | 183,674 |
CC(=O)c1ccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)cc1 | C39879736_decoy | MK14 | Decoy | 0 | -7.09479 | -5.58 | -3.32 | -3.084342 | 181,311 |
CCCCn1c(C[NH+]2CCc3ccccc3C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 | C09793566_decoy | MK14 | Decoy | 0 | -9.00947 | -5.67 | -2.67 | -4.912512 | 166,828 |
CC[C@@H]1CCCC[NH+]1CC(=O)c1cc(C)n(CC)c1C | C35018577_decoy | MK14 | Decoy | 0 | -7.33621 | -4.38 | -4.38 | -2.896373 | 158,629 |
OC[C@H](Nc1ccc(Br)cc1)c1ccc(O)c(Cl)c1 | C43490054_decoy | MK14 | Decoy | 0 | -8.98932 | -4.48 | -4.58 | -2.995566 | 165,900 |
CC(C)(C)c1ccc(C(=O)NNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 | C10891557_decoy | WEE1 | Decoy | 0 | -9.54287 | -9.6 | -3.01 | -7.608744 | 114,223 |
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)C2=O)cc1 | C14266456_decoy | MK14 | Decoy | 0 | -8.54825 | -5.25 | -2.03 | -3.733198 | 163,885 |
CCOc1ccccc1/C=N/NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1 | C59443913_decoy | MK14 | Decoy | 0 | -7.07366 | -6.16 | -4.97 | -4.420576 | 186,020 |
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[NH+]2CCC(O)CC2)cc1 | C06300843_decoy | MK14 | Decoy | 0 | -6.62886 | -6.2 | -2.66 | -4.417143 | 162,884 |
CCOc1cc(/C=C2\C(=O)N(c3ccc(F)cc3)C(=O)N=C2[O-])ccc1OCc1ccc2c(c1)OCO2 | C59135278_decoy | WEE1 | Decoy | 0 | -8.98218 | -9.85 | -0.67 | -8.961907 | 111,893 |
COc1ccc2c(c1)=C[C@@H](CN(C(=O)CCc1ccccc1)c1cccc(C)c1)C(=O)[NH+]=2 | C63428322_decoy | CXCR4 | Decoy | 0 | -8.83195 | -7.49 | -1.93 | -6.807883 | 85,781 |
CN1/C(=C/C=C2CCCC(/C=C/C3=[N+](C)c4ccc([N+](=O)[O-])cc4C3(C)C)=C2Cl)C(C)(C)c2cc([N+](=O)[O-])ccc21 | C04235333_decoy | MK14 | Decoy | 0 | -5.88949 | -5.59 | -3.57 | -3.09116 | 172,822 |
COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)OCc2ccc(C#N)cc2)c1 | C23454061_decoy | MK14 | Decoy | 0 | -8.02754 | -6.08 | -5.07 | -4.436745 | 172,833 |
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)c3c(C)[nH]c4ccccc34)C2=O)cc1 | C04304358_decoy | MK14 | Decoy | 0 | -6.35421 | -5.47 | -1.28 | -3.120303 | 175,324 |
CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12 | C40892959_decoy | MK14 | Decoy | 0 | -7.99636 | -6.44 | -1.93 | -4.909464 | 169,210 |
Oc1cccc(-c2conc3sc(N4N[C@@H](C(F)(F)F)C[C@@H]4c4ccc5ccccc5c4)cn3[nH]2)c1 | C39940316_decoy | WEE1 | Decoy | 0 | -10.7396 | -9.3 | -1.97 | -8.079303 | 114,293 |
COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2 | C09886244_decoy | WEE1 | Decoy | 0 | -10.8816 | -10.63 | -2.4 | -10.295664 | 114,064 |
CC[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2c(OC)ccc4ccccc24)N3)C1 | C22635970_decoy | MK14 | Decoy | 0 | -9.21 | -5.33 | -2.93 | -3.813093 | 158,493 |
CCc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=[NH+]\c1cc(OC)cc(OC)c1 | C02953173_decoy | WEE1 | Decoy | 0 | -10.1151 | -8.89 | -0.92 | -10.102645 | 115,917 |
O=C(CSc1n/c(=N\S(=O)(=O)c2ccccc2)cc([O-])[nH]1)Nc1ccccc1C(F)(F)F | C06089020_decoy1 | MK14 | Decoy | 0 | -9.32263 | -7.61 | null | -4.516065 | 186,568 |
C[C@H](O)c1nc2ccccc2n1C[C@H](O)COc1ccc(I)cc1 | C13566921_decoy | MK14 | Decoy | 0 | -7.22129 | -5.01 | -1.41 | -3.485331 | 184,683 |
O=C1[NH+]=c2ccc(Cl)cc2=C(c2ccccc2)[C@@H]1C1=NN(C(=O)c2ccccc2F)[C@H](c2ccco2)C1 | C39988950_decoy | MK14 | Decoy | 0 | -6.368 | -5.65 | -4.87 | -3.218346 | 172,499 |
CN(C)c1ccc([C@H](CNS(=O)(=O)N2CCCCCC2)c2c[nH]c3ccccc23)cc1 | C29079324_decoy | MK14 | Decoy | 0 | -6.49877 | -5.48 | -2.45 | -3.665963 | 178,399 |
C1=C(CS/C(=N\C2CCCC2)NC2CCCC2)N2CCN=C2S1 | CHEMBL454689_active | CXCR4 | Active | 1 | -8.57491 | -7.04 | -1.21 | -11.026709 | 82,627 |
CC(C)c1ccc2c(c1)CCCN2C(=O)[C@@H]1CCCN1C(=O)c1ccco1 | C40157449_decoy | MK14 | Decoy | 0 | -5.36382 | -5.54 | -1.81 | -3.123911 | 191,397 |
COc1cc(/C=C(\C#N)C2[NH+]=c3ccccc3=[NH+]2)cc(Cl)c1OCc1ccccc1 | C39934652_decoy | CXCR4 | Decoy | 0 | -8.39588 | -6.82 | -1.5 | -6.042858 | 83,563 |
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)cc1OC | C00866080_decoy | WEE1 | Decoy | 0 | -9.20196 | -7.64 | -2.1 | -7.401988 | 115,999 |
COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)ccc1OCC(C)C | C38684143_decoy | MK14 | Decoy | 0 | -7.65955 | -5.62 | -1.23 | -4.257432 | 184,660 |
CCCCC1(C)OC(=O)C(=Cc2cc(I)c(OCC(=O)[O-])c(OC)c2)C(=O)O1 | C59337003_decoy | WEE1 | Decoy | 0 | -8.82334 | -5.08 | -0.91 | -4.929561 | 111,895 |
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C | C03846860_decoy | MK14 | Decoy | 0 | -6.66653 | -4.49 | -3.33 | -3.027524 | 157,972 |
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)c2ccccc2)cc1 | C22343501_decoy | MK14 | Decoy | 0 | -6.13302 | -5.2 | -3.7 | -4.137102 | 184,746 |
CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(C(=O)c3ccc(OC)cc3OC)CC23CC[NH2+]CC3)cc1 | C39695994_decoy | WEE1 | Decoy | 0 | -8.82593 | -8.11 | -2.78 | -7.060743 | 111,081 |
COc1c2c(cc3c1[C@@H](C#C[C@@]1(O)C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C1)N(C)CC3)OCO2 | C35498281_decoy | MK14 | Decoy | 0 | -9.20658 | -2.45 | -3.29 | -2.700147 | 158,095 |
C[NH+]1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(Cl)cc12 | C08971880_decoy | MK14 | Decoy | 0 | -8.3092 | -5.01 | -1.46 | -3.42349 | 170,824 |
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/c3c[nH]c4ccccc34)CC2)cc1 | C27500571_decoy | WEE1 | Decoy | 0 | -8.24198 | -6.23 | -1.97 | -5.495625 | 113,625 |
Cc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CCC(C)C)C3)cc1 | C05116995_decoy | MK14 | Decoy | 0 | -6.69442 | -4.43 | -1.27 | -2.983214 | 167,882 |
Fc1ccccc1COc1cccc(C[NH2+]CCCCn2cc[nH+]c2)c1 | C67216283_decoy | CXCR4 | Decoy | 0 | -7.60444 | -8.34 | -1.84 | -7.717859 | 83,985 |
COc1ccc2c(c1)=C1CCN(C(=O)C34CC5CC(CC(C5)C3)C4)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]1[NH+]=2 | C63526612_decoy | MK14 | Decoy | 0 | -5.00733 | -5.17 | -3.96 | -2.910214 | 172,516 |
C=C(C)Cn1c(N2C[C@H](C)C[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C | C02430950_decoy | MK14 | Decoy | 0 | -7.05026 | -4.39 | -1.1 | -3.009833 | 171,775 |
CC(C)c1ccc([C@@H]2C3=C(CCCC3=O)N=C(SCC(N)=O)C2C#N)cc1 | C04136156_decoy | MK14 | Decoy | 0 | -7.81809 | -4.83 | -0.93 | -3.532895 | 169,322 |
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1 | C04730281_decoy | WEE1 | Decoy | 0 | -6.43808 | -4.34 | 0.45 | -3.465852 | 112,365 |
COc1ccc(C2=C[C@H]3c4cc(Br)ccc4O[C@@]4(C(=O)Nc5ccc(C)cc54)N3N2)cc1 | C01811924_decoy | MK14 | Decoy | 0 | -8.46697 | -5.61 | -1.86 | -3.384893 | 172,766 |
CC(C)COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Br)ccc2F)cc1 | C21239563_decoy | MK14 | Decoy | 0 | -7.07934 | -5.05 | -1.65 | -3.329171 | 160,340 |
C[C@@H](NC(=O)[C@H]1CCC[NH+](Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1)c1ccc(N2CCCC2)cc1 | C31055950_decoy | MK14 | Decoy | 0 | -10.9792 | -7.29 | -2.18 | -6.324872 | 162,800 |
O[C@H](C[NH2+]C1CCCCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21 | C00758191_decoy | MK14 | Decoy | 0 | -6.90403 | -2.15 | -0.82 | -2.889957 | 166,022 |
CN1C(=O)N[C@@H](c2ccc(O)cc2)C2=C1CN(Cc1ccccc1)C2=O | C06668393_decoy | MK14 | Decoy | 0 | -5.34063 | -5.53 | -1.29 | -2.840826 | 192,724 |
Cc1c(NC(=O)CSc2nnc(-c3csc4c3CCCCC4)n2C)c(=O)n(-c2ccccc2)n1C | C39966247_decoy | MK14 | Decoy | 0 | -9.91556 | -6.6 | -3.63 | -6.163409 | 189,205 |
Cn1c(N2CC[NH+](CC(=O)N3CCOCC3)CC2)nc2sc3c(c2c1=O)CC(C)(C)OC3 | C34735092_decoy | MK14 | Decoy | 0 | -7.91924 | -5.44 | -2.4 | -3.550482 | 168,585 |
C[C@@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)[C@@H]1CCCO1 | C52430638_decoy | MK14 | Decoy | 0 | -7.68741 | -6.48 | -2.39 | -4.187371 | 169,702 |
N#Cc1nc(N2CCC(COc3ccccc3)CC2)ccc1Cl | C67369315_decoy | MK14 | Decoy | 0 | -7.97624 | -4.8 | -2.07 | -3.522643 | 191,471 |
C[C@@H]([NH2+]C[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(F)cc1 | C09703985_decoy | MK14 | Decoy | 0 | -7.56228 | -5.56 | -3.12 | -4.768432 | 182,828 |
O=C(CCNC(=O)N1CCC2=c3cc(Cl)ccc3=[NH+][C@@H]2C1)N1CCN(c2ccc(F)cc2)CC1 | C63296155_decoy | MK14 | Decoy | 0 | -8.20522 | -6.38 | -1.53 | -4.064153 | 172,669 |
C[NH+](C)[C@@H](CNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cccs1 | C36685127_decoy | MK14 | Decoy | 0 | -9.34777 | -5.27 | -1.27 | -4.576967 | 161,886 |
CCOC(=O)[C@H]1[NH+]=c2ccc(OC)cc2=C1NC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2 | C38653093_decoy | MK14 | Decoy | 0 | -8.11544 | -7.3 | -2.9 | -4.693303 | 162,746 |
COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)C1=O | C08882129_decoy | MK14 | Decoy | 0 | -7.13314 | -5.98 | -3.66 | -4.09575 | 183,825 |
COc1ccc2nc(NC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)sc2c1 | C23076270_decoy | MK14 | Decoy | 0 | -7.86016 | -7.24 | -2.69 | -10.644093 | 171,292 |
N#CC1(C#N)[C@H](c2cccs2)[C@@H](C(=O)c2cccs2)N2c3ccccc3C=C[C@H]21 | C16034378_decoy | MK14 | Decoy | 0 | -6.91065 | -5.24 | -3.1 | -3.073279 | 173,197 |
O=C(C[NH+]1CCN(Cc2cccc3ccccc23)CC1)NN1C(=O)NC2(CCCCC2)C1=O | C22782856_decoy | MK14 | Decoy | 0 | -7.46351 | -5.98 | -3.57 | -4.720194 | 161,826 |
CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)NCc3ccc(F)cc3)ccc21 | C08596056_decoy | MK14 | Decoy | 0 | -6.45357 | -7.59 | -2.15 | -6.291563 | 180,061 |
CC1(C)CC(NC(=O)C[C@H]2C(=O)NCCN2Cc2cccs2)CC(C)(C)C1 | C55576342_decoy | MK14 | Decoy | 0 | -7.45281 | -5.03 | -2.25 | -4.222367 | 178,013 |
CCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)sc2c1CC[C@@H](C)C2 | C11905509_decoy | MK14 | Decoy | 0 | -9.49124 | -5.8 | -3.68 | -4.791892 | 183,179 |
Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c1 | C02617848_decoy | MK14 | Decoy | 0 | -7.46161 | -4.44 | -2.42 | -3.527145 | 183,829 |
CCCCc1ccc(N2C([S-])=C(C#N)C(=O)N[C@H]2c2ccc3noc(-c4ccccc4)c3c2)cc1 | C39887367_decoy | MK14 | Decoy | 0 | -6.55424 | 7.53 | -3.55 | 0.270015 | 160,399 |
CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@@]12C(=O)Nc1ccccc12 | C02209860_decoy | MK14 | Decoy | 0 | -5.22067 | -4.62 | -2.59 | -3.124699 | 182,723 |
CC[NH+](CC)CCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1 | C02457780_decoy | MK14 | Decoy | 0 | -6.17046 | -4.43 | -1.2 | -3.072305 | 160,122 |
Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(C)c(C)c2)cc1 | C17886947_decoy1 | MK14 | Decoy | 0 | -7.36914 | -4.22 | null | -3.304175 | 181,670 |
Cc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1 | C02727077_decoy | WEE1 | Decoy | 0 | -7.83663 | -9.03 | -4.5 | -7.32312 | 115,368 |
CCCC[C@@H]1CN(CC2CCN(C(=O)C3=CC4=CC=N[C@@H]4C=C3)CC2)[NH2+]N1 | C63870727_decoy | MK14 | Decoy | 0 | -7.70764 | -6.53 | -3.4 | -4.909212 | 191,065 |
CSc1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2ccccc2)c1 | C21539353_decoy | MK14 | Decoy | 0 | -6.11938 | -5.01 | -4.08 | -3.159126 | 193,449 |
Cc1ccc([C@H](CNC(=O)N2CCN(c3cc[nH+]cc3)CC2)[NH+]2CCCC2)cc1 | C64237504_decoy | MK14 | Decoy | 0 | -8.10698 | -5.74 | -2.93 | -5.210224 | 161,712 |
CCCCOc1ccc([C@@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C([O-])C(=O)N2CCCOC)cc1OCC | C35484284_decoy | MK14 | Decoy | 0 | -6.12478 | -6.06 | -4.81 | -3.841042 | 186,088 |
Brc1cccc(C[NH2+]C[C@@H]2COc3ccccc3O2)c1 | C20137596_decoy | MK14 | Decoy | 0 | -7.88989 | -5.55 | -1.76 | -4.449872 | 192,227 |
CNC(=O)C1=C(C)[NH+]=C2SCCCN2[C@@H]1c1ccc(NC(=O)/C=C/c2ccccc2)cc1 | C35337739_decoy | WEE1 | Decoy | 0 | -7.06582 | -7.13 | -1.55 | -5.758446 | 114,507 |
O=C(CCN1C(=O)COc2ccccc21)NC[C@H](C1=c2ccccc2=[NH+]C1)c1cccs1 | C64137506_decoy | MK14 | Decoy | 0 | -9.05122 | -5.56 | -1.09 | -4.594667 | 192,368 |
C[C@H]([NH2+]Cc1c(OCC(=O)NC(C)(C)C)ccc2ccccc12)C12CC3CC(CC(C3)C1)C2 | C20872887_decoy | MK14 | Decoy | 0 | -6.5658 | -5.65 | -4.71 | -4.414167 | 168,483 |
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