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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(Nc1ccc(-c2nnnn2C2CC2)cc1)N[C@@H]1CCOc2ccccc21 | C44016377_decoy | WEE1 | Decoy | 0 | -8.12348 | -11.56 | -1.04 | -14.499901 | 112,373 |
COC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)c2C(N)=O)C1 | C09325321_decoy | MK14 | Decoy | 0 | -8.87787 | -5.67 | -2.15 | -4.751176 | 193,175 |
CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(C[C@H](O)COc2cccc3ccccc23)C1=O | C40034734_decoy | MK14 | Decoy | 0 | -8.42763 | -6.08 | -1.46 | -4.183519 | 178,411 |
CC(C)NC(=O)[C@H](C)N1CCN(c2ccccc2O)CC1 | C12533902_decoy | MK14 | Decoy | 0 | -8.23081 | -6.73 | -2.43 | -4.468729 | 171,609 |
O=C(NCCC1=c2ccccc2=[NH+]C1)[C@H]1CC12CCN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2 | C64143470_decoy | MK14 | Decoy | 0 | -8.92423 | -4.03 | -3.5 | -4.549909 | 164,969 |
Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])CC4=c5ccccc5=[NH+]C4)cnc3-c3ccoc3)nc12 | C52569908_decoy | MK14 | Decoy | 0 | -5.39279 | -7.82 | -1.77 | -3.740983 | 163,555 |
NC(=O)N[C@H](CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(Cl)cc1 | C07781529_decoy | MK14 | Decoy | 0 | -8.01825 | -5.51 | -1.84 | -3.967717 | 179,727 |
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@@]4(C)[C@@H]3CC[C@]21C | C43741555_decoy | WEE1 | Decoy | 0 | -10.4796 | -8.54 | -1.53 | -8.393728 | 115,191 |
CCNC(=O)COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)[O-])cc1OC | C12800687_decoy | MK14 | Decoy | 0 | -8.39327 | -6.2 | -1.86 | -4.823762 | 177,828 |
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3CSC[NH+]3[C@]23C(=O)Nc2ccccc23)cc1 | C09331345_decoy | MK14 | Decoy | 0 | -6.70773 | -5.11 | -1.77 | -3.09784 | 170,527 |
Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1 | C13008134_decoy | MK14 | Decoy | 0 | -7.26919 | -6.25 | -2.1 | -5.097517 | 190,132 |
COc1cc2c(c(OC)c1OC)-c1ccc(NCCC3=c4ccccc4=[NH+]C3)c(=O)cc1[C@H](NC(C)=O)CC2 | C63625931_decoy | WEE1 | Decoy | 0 | -9.075 | -7.51 | -1.11 | -7.529455 | 111,801 |
O=C(c1sccc1S(=O)(=O)N1CCc2ccccc2C1)N1CCCc2ccccc21 | C58481691_decoy | MK14 | Decoy | 0 | -7.61582 | -4.59 | -3.72 | -3.346976 | 192,160 |
COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C([O-])C(=O)N2CCC[NH+](C)C)cc(Br)c1O | C35443027_decoy | MK14 | Decoy | 0 | -6.14167 | -6.06 | -1.47 | -3.844531 | 180,052 |
CCOc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2ccc(Br)cc2)cc1 | C63697927_decoy | MK14 | Decoy | 0 | -6.27031 | -4.74 | -2.05 | -3.000554 | 191,768 |
C[C@H](c1ccc(F)c(F)c1)[NH+](C)CC(=O)NN1C(=O)NC2(CCCCC2)C1=O | C12942000_decoy | MK14 | Decoy | 0 | -7.10676 | -5.19 | -2.67 | -3.682821 | 188,978 |
Cc1cccc2c1=[NH+][C@H]1N=C(N/N=C\c3cccc(O)c3)[NH+]=NC=21 | C39732716_decoy2 | MK14 | Decoy | 0 | -7.86982 | -8.32 | null | -7.053237 | 161,252 |
CN(C)c1cc(Nc2ccccc2)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c2[nH+]1 | C02380567_decoy | MK14 | Decoy | 0 | -6.50167 | -5.07 | -3.79 | -3.114275 | 170,872 |
O[C@H](CN1CC[NH+](CCc2cccs2)CC1)c1ccc(OC(F)F)cc1 | C66435218_decoy | MK14 | Decoy | 0 | -8.86963 | -5.19 | -4.73 | -4.047976 | 173,516 |
Cn1c(SCC(=O)N2CCCc3ccccc32)nc2scc(-c3ccccc3)c2c1=O | C03447616_decoy | MK14 | Decoy | 0 | -6.69869 | -5.59 | -1.48 | -3.157957 | 170,043 |
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)N/N=C/c2ccc(N(C)C)cc2)ccc1O | C59384258_decoy | MK14 | Decoy | 0 | -7.74605 | -5.14 | -1.99 | -4.87873 | 190,706 |
CCOC(=O)Cc1csc(NC(=O)CSc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)n1 | C36220423_decoy | MK14 | Decoy | 0 | -9.67723 | -5.01 | -2.31 | -4.840497 | 186,648 |
CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N | C13096592_decoy | MK14 | Decoy | 0 | -6.77871 | -6.93 | -4.44 | -4.128052 | 178,430 |
COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3[C@H]3C=CC[C@H]32)cc1O | C14457453_decoy | MK14 | Decoy | 0 | -8.23158 | -6.21 | -2.41 | -5.356824 | 166,685 |
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NS(=O)(=O)N1CC[NH2+]CC1 | C40860593_decoy | MK14 | Decoy | 0 | -6.42946 | -5.66 | -3.86 | -3.339664 | 158,688 |
NC(=O)[C@@H]1CCCN(c2ccc(C(=O)Oc3ccc(C4SCCS4)cc3)cc2)C1 | C58381835_decoy | MK14 | Decoy | 0 | -8.3163 | -5.83 | -0.96 | -4.146204 | 184,716 |
CCc1ccc([C@@H](C)NC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)cc1 | C36714421_decoy | MK14 | Decoy | 0 | -6.91758 | -6.28 | -4.41 | -4.473148 | 193,359 |
COc1cc(/C=N/NC(=O)[C@H]2[C@H]3CCCC[C@]32C)cc(Br)c1O | C04322679_decoy | WEE1 | Decoy | 0 | -8.49174 | -5.25 | -2.04 | -4.459109 | 116,682 |
CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC | C21239194_decoy | MK14 | Decoy | 0 | -7.24739 | -5.13 | -2.44 | -3.335877 | 177,950 |
O=C(N/N=C/c1cc([O-])ccc1[N+](=O)[O-])/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1 | C20074935_decoy | MK14 | Decoy | 0 | -6.51567 | -5.79 | -4.38 | -4.361037 | 186,483 |
Cc1ccc([C@@H](NC2=[NH+]CCN2)c2cccc(O)c2)cc1 | C21985945_decoy | MK14 | Decoy | 0 | -6.08126 | -6.33 | -0.21 | -3.563965 | 159,172 |
Cc1cc(Br)cc(C)c1OCC(=O)Nc1sc2c(c1C#N)CCCC2 | C01930500_decoy | MK14 | Decoy | 0 | -8.24437 | -4.72 | -1.88 | -3.587207 | 185,452 |
COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3ccc(O)cc3)C2=O)cc1 | C03579548_decoy | MK14 | Decoy | 0 | -7.39593 | -4.68 | -2.36 | -3.964456 | 184,827 |
NC(=O)c1ccc(-c2cncc(OC[C@@H]([NH3+])CC3=c4ccccc4=[NH+]C3)c2)cc1 | C52627780_decoy | CXCR4 | Decoy | 0 | -9.02568 | -7.53 | -1.8 | -6.829803 | 83,277 |
C[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N3CCOCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)C1CCCCC1 | C20466570_decoy | MK14 | Decoy | 0 | -7.99947 | -4.69 | -2.77 | -3.42734 | 174,441 |
COc1ccc2oc(C)c(C(=O)NNC(=O)Cc3ccccc3F)c2c1 | C66784287_decoy | MK14 | Decoy | 0 | -5.96663 | -5.66 | -2.11 | -3.640311 | 166,319 |
CC[C@H](c1nnnn1CCc1ccccc1)[NH+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O | C13495886_decoy | MK14 | Decoy | 0 | -6.65352 | -6.44 | -2.05 | -4.161203 | 162,392 |
Cc1cc(C(=O)Nc2n[nH]c(-c3ccc(C)s3)n2)c2c(C)nn(C)c2n1 | C50006675_decoy | WEE1 | Decoy | 0 | -7.9353 | -8.9 | -0.52 | -7.142106 | 112,374 |
Nn1c(S[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nnc1C1CC1 | C09463098_decoy | MK14 | Decoy | 0 | -9.06572 | -5.56 | -2.96 | -4.285169 | 178,578 |
Cn1nc(NC(=O)C(c2ccccc2)c2ccccc2)c2c1NC(=O)C[C@@H]2c1ccccc1 | C44388712_decoy | MK14 | Decoy | 0 | -6.60748 | -7.06 | -4.62 | -3.891809 | 174,453 |
CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1([NH2+][C@@H]2CCC(=O)[O-])C(=O)Nc2c(CC)cccc21 | C20548401_decoy | MK14 | Decoy | 0 | -5.69523 | -6.15 | -1.65 | -3.336604 | 192,051 |
O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1F)NC1CCCCCCC1 | C15068829_decoy | MK14 | Decoy | 0 | -6.98168 | -4.64 | -1.78 | -3.399001 | 178,856 |
COc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)N[C@@H]1CCCC[C@H]1C | C07457596_decoy | MK14 | Decoy | 0 | -7.58924 | -7.72 | -1.2 | -13.628673 | 176,737 |
N#Cc1c(NC(=O)Cc2ccc3ccccc3c2)sc2c1CCC2 | C13972961_decoy | MK14 | Decoy | 0 | -8.44611 | -6.44 | -1.25 | -4.573286 | 173,436 |
C[C@H]1CCCC[NH+]1[C@@H](C)CNC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)o1 | C32737613_decoy | MK14 | Decoy | 0 | -6.62168 | -4.64 | -2.59 | -3.711759 | 188,987 |
C=CCOc1ccc([C@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC | C39912233_decoy | MK14 | Decoy | 0 | -6.27564 | -4.81 | -1.91 | -3.204867 | 184,663 |
CCC(CC)CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccco1 | C12731067_decoy | MK14 | Decoy | 0 | -7.05985 | -5.75 | -2.51 | -3.721169 | 184,920 |
C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]3CC[C@](O)(C[NH+](CCO)CCO)[C@]3(C)CC[C@@H]12 | C05022534_decoy | MK14 | Decoy | 0 | -10.1095 | -4.27 | -3.59 | -4.21097 | 165,374 |
COc1ccc([C@H]2[NH+]=NC=C2C[NH2+][C@@H](Cn2cc[nH+]c2)C(C)(C)C)c(F)c1 | C39371519_decoy | CXCR4 | Decoy | 0 | -8.75781 | -7.75 | -3.6 | -8.033428 | 83,739 |
C[C@H](NC(=O)c1ccccc1N1CCC(NC(=O)NC(C)(C)C)CC1)c1ccccc1 | C37525355_decoy | WEE1 | Decoy | 0 | -7.72428 | -6.78 | -2.73 | -6.358022 | 115,136 |
C[C@@]12C=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])c3ccccc3)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(C)O | C37237737_decoy | MK14 | Decoy | 0 | -5.93748 | -7.41 | -3.25 | -3.949221 | 186,546 |
O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(I)c(O)c1 | C01058661_decoy | MK14 | Decoy | 0 | -8.29829 | -4.62 | -1.72 | -3.547223 | 192,527 |
CC[C@@H]1CCCN(C(=O)NCc2ccc(Cl)s2)C1 | C46995799_decoy | MK14 | Decoy | 0 | -7.63023 | -6.84 | -1.9 | -7.915411 | 185,852 |
CCOc1ccccc1-c1cc(O)c2cc/c(=[NH+]\C(=O)CCc3cc(Cl)no3)cc-2o1 | C41358981_decoy | MK14 | Decoy | 0 | -9.95344 | -6.18 | -2.12 | -4.739881 | 192,454 |
COc1ccc2cc(C[NH+](C3CCCCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1 | C13498709_decoy | MK14 | Decoy | 0 | -6.55672 | -4.84 | -3.95 | -3.296139 | 183,434 |
C[C@@H](NC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)c1cccc(NC(=O)c2ccccc2)c1 | C58821561_decoy | WEE1 | Decoy | 0 | -9.82008 | -10.07 | -2.98 | -8.596705 | 111,347 |
CC(C)c1ccccc1/N=C/c1cc(Br)c(N2CCCC2)o1 | C59249340_decoy | MK14 | Decoy | 0 | -8.30489 | -4.38 | -1.5 | -3.369718 | 173,967 |
COc1ccccc1/C=C/C[NH+]1CCNC(=O)[C@H]1CC(=O)NC1C2CC3CC(C2)CC1C3 | C11662642_decoy | MK14 | Decoy | 0 | -8.81038 | -4.98 | -3.3 | -4.044103 | 168,734 |
O=C(Cc1cccc2ccccc12)NC(=S)Nc1ccc(N2CCCCC2)cc1 | C01126159_decoy | MK14 | Decoy | 0 | -8.56368 | -4.29 | -2.53 | -3.847716 | 178,329 |
C[C@H](NC(=O)[C@@H]1COc2ccccc2O1)[C@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 | C38595784_decoy | WEE1 | Decoy | 0 | -8.18732 | -9.1 | -1.42 | -8.595601 | 111,629 |
O=C(NC[C@H]1CC[NH+](CC(F)(F)F)C1)N[C@H]1CCOc2ccccc21 | C43165241_decoy | CXCR4 | Decoy | 0 | -7.50981 | -9.44 | -2.25 | -8.668699 | 85,923 |
Cc1cccc(C(=O)Nc2c(C(=O)NCCC(C)C)[nH]c3ccc(C)cc23)c1 | C21362164_decoy | MK14 | Decoy | 0 | -5.88757 | -5.34 | -4.61 | -3.400028 | 188,189 |
O=C(NCc1ccc(OC(F)F)cc1)[C@@H]1CN(C(=O)c2cccc(Br)c2)CC12CC[NH2+]CC2 | C39673277_decoy | WEE1 | Decoy | 0 | -8.78335 | -8.12 | -3.51 | -7.680577 | 113,937 |
N/C(=N/O)C1(NC(=O)c2cscn2)CCCCCC1 | C62361553_decoy | WEE1 | Decoy | 0 | -8.08787 | -4.22 | 0 | -4.540586 | 112,751 |
C[C@H]([NH2+][C@H]1CC(=O)N(c2ccc(/N=N\c3ccccc3)cc2)C1=O)C12CC3CC(CC(C3)C1)C2 | C27550182_decoy | MK14 | Decoy | 0 | -8.51273 | -5.41 | -1.37 | -3.952889 | 170,447 |
CC(C)(C)c1ccc([C@H]2c3sc([S-])nc3S[C@@H]3C(=O)N(C(N)=O)C(=O)[C@H]23)cc1 | C39886749_decoy | WEE1 | Decoy | 0 | -8.07545 | -5.16 | -1.76 | -4.032086 | 113,503 |
CCOC(=O)c1oc2c(C[NH+]3CCCC[C@@H]3C)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2n1C | C08740644_decoy | MK14 | Decoy | 0 | -7.38979 | -5.32 | -3.44 | -3.549409 | 188,527 |
O=C(CN1C(=O)NC2(CCCCC2)C1=O)N[C@H]1C[C@H]1c1ccccc1 | C67512281_decoy | MK14 | Decoy | 0 | -5.29354 | -7.51 | -2.13 | -3.652998 | 191,120 |
CCN(CC)c1ccc([C@@H]2Nc3c(C(N)=O)cccc3[C@H]3C=CC[C@@H]32)cc1 | C14461465_decoy | MK14 | Decoy | 0 | -8.76563 | -4.29 | -0.98 | -3.479507 | 159,427 |
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccccc1[N+](=O)[O-] | C06186955_decoy | MK14 | Decoy | 0 | -4.87621 | -5.86 | -3.29 | -3.395846 | 182,157 |
O=[N+]([O-])c1cccc(CNc2cc(Br)ccc2Br)c1 | C37121477_decoy | MK14 | Decoy | 0 | -7.19659 | -5.35 | -3.26 | -4.026552 | 192,709 |
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1 | C08416175_decoy | MK14 | Decoy | 0 | -7.658 | -5.12 | -4.66 | -3.783844 | 180,351 |
Cc1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)O)cccc1[N+](=O)[O-] | C13148731_decoy | MK14 | Decoy | 0 | -6.55676 | -6.06 | -3.76 | -3.522708 | 166,381 |
COc1cccc(/C=N/NC2=[NH+][C@@H]3[NH+]=c4c(C)cccc4=C3N=N2)c1O | C39769725_decoy | MK14 | Decoy | 0 | -5.70037 | -6.43 | -1.34 | -3.510934 | 161,240 |
Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2c1[C@H](C)CC2=O | C10663629_decoy | MK14 | Decoy | 0 | -7.38569 | -5.5 | -3.27 | -4.590575 | 171,786 |
CC1(C)[C@H]2CC[C@]1(C)/C(=N\NC(=O)COC(=O)c1c[nH]c3ccccc13)C2 | C57722583_decoy | MK14 | Decoy | 0 | -7.80108 | -6.04 | -2.02 | -4.011127 | 178,800 |
CCC(=O)Nc1cc(-c2ccc(C)cc2)nn(CC(=O)Nc2ccc(Br)c(C)c2C)c1=O | C46079323_decoy | MK14 | Decoy | 0 | -7.01991 | -6.05 | -2.82 | -3.897686 | 184,071 |
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1ccc4c(c1)nc1n4CCCCC1)(C3)C2 | C40160464_decoy | MK14 | Decoy | 0 | -7.57363 | -6.19 | -2.38 | -4.035992 | 175,502 |
CC(C)Cn1c(=O)[nH]c2sc3c(c2c1=O)CCCC3 | C32609567_decoy | MK14 | Decoy | 0 | -8.11125 | -4.54 | -2.09 | -3.193115 | 170,636 |
CSc1ccc(/C=N/NC(=O)c2nn(C)c(=O)c3ccccc23)cc1 | C08341774_decoy | MK14 | Decoy | 0 | -7.93263 | -5.5 | -0.89 | -4.09698 | 188,377 |
Cc1ccc(C)c(NCc2ccccc2OCc2ccc(Cl)cc2Cl)c1 | C02093809_decoy | MK14 | Decoy | 0 | -9.21609 | -6.15 | -1.88 | -4.670396 | 185,372 |
CC[NH+]1CCC[C@@H]1CN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C | C34849347_decoy | MK14 | Decoy | 0 | -8.24174 | -5.22 | -2.64 | -3.971665 | 179,937 |
CSc1ccccc1C[NH+]1CCC(CNS(=O)(=O)c2ccc(OCC(C)C)cc2)CC1 | C49523471_decoy | MK14 | Decoy | 0 | -10.8651 | -4.89 | -5.21 | -4.939874 | 174,358 |
CCN(CC)c1ccc([C@H]2NC(=O)c3c(sc4c3CC[NH+](Cc3ccccc3)C4)N2)cc1 | C04091837_decoy | MK14 | Decoy | 0 | -7.92171 | -5 | -0.8 | -3.43423 | 169,074 |
CC(C)c1ccc2c(c1)/C(=N\NC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1)C(=O)N2 | C59166039_decoy | MK14 | Decoy | 0 | -8.37817 | -5.41 | -3.95 | -5.437013 | 168,763 |
C[NH+]1C[C@](C)(O)[C@@](O)(C#Cc2ccccc2)C[C@@H]1c1ccccc1 | C33428853_decoy | MK14 | Decoy | 0 | -6.49481 | -5.41 | -0.84 | -2.506393 | 159,875 |
Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)no1 | C14911495_decoy | WEE1 | Decoy | 0 | -9.19227 | -8.13 | -4.67 | -8.531482 | 115,974 |
CCCCN(C(=O)Cc1c[nH]c2ccccc12)[C@H]1C(=O)N=C([O-])N(Cc2ccccc2)[C@H]1[NH3+] | C39419581_decoy | MK14 | Decoy | 0 | -4.39702 | -5.97 | -2.59 | -3.247906 | 190,651 |
CC[C@H]1C[NH+](C[C@@H]2C=c3ccccc3=[NH+]2)Cc2cc(OC)ccc2O1 | C64622258_decoy | CXCR4 | Decoy | 0 | -8.30186 | -6.24 | -1.97 | -5.39199 | 83,884 |
C[C@@]1(c2ccc(Br)cc2)NC(=O)N(CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O | C12799242_decoy | MK14 | Decoy | 0 | -6.81241 | -4.67 | -3.8 | -3.266853 | 168,192 |
O=C1CCCc2ccc(S(=O)(=O)Nc3ccc(-c4cn5c(n4)SCC5)cc3)cc21 | C10251828_decoy | MK14 | Decoy | 0 | -8.56699 | -5.77 | -2.62 | -3.808033 | 174,591 |
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@H](C1=c2ccccc2=[NH+]C1)c1ccccc1Cl | C63234405_decoy | MK14 | Decoy | 0 | -9.18707 | -7.84 | -2.73 | -7.975731 | 180,812 |
Cc1cccc(Nc2nnc(SCC(=O)N3CCc4cc(S(N)(=O)=O)ccc43)s2)c1 | C16805195_decoy | MK14 | Decoy | 0 | -9.27027 | -6.86 | -2.79 | -5.673335 | 164,136 |
CCOC(=O)c1ccc(N[C@@H]2[NH+]=c3ccccc3=N/C2=N\S(=O)(=O)c2cccc3nsnc23)cc1 | C38965602_decoy | MK14 | Decoy | 0 | -6.76006 | -5.88 | -1.83 | -3.881627 | 162,471 |
CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N\Nc1ccc(S(N)(=O)=O)cc1 | C08861105_decoy | MK14 | Decoy | 0 | -8.89767 | -6.61 | -1.3 | -5.138497 | 191,313 |
COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)n2)cc1 | C12687831_decoy | MK14 | Decoy | 0 | -7.17835 | -4.98 | -1.02 | -3.417534 | 178,440 |
CCOc1cccc([C@H]2CC(c3ccc(CC)cc3)=N[C@H](c3cccc(OC)c3)[NH2+]2)c1O | C09542629_decoy | MK14 | Decoy | 0 | -6.6499 | -5.28 | -1.19 | -3.558503 | 161,128 |
Cc1ccc(OCC(=O)Nc2ccccc2)c([C@@H](C)O)c1 | C35630388_decoy | CXCR4 | Decoy | 0 | -6.9441 | -7.71 | -1.13 | -7.787407 | 83,444 |
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(C)c(C)c1 | C16474294_decoy | WEE1 | Decoy | 0 | -8.51644 | -8.62 | -3.32 | -9.816792 | 116,416 |
CC[C@H]1NN[C@@H](NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(C)cc34)C2)S1 | C39147131_decoy | MK14 | Decoy | 0 | -8.85292 | -5.5 | -1.69 | -5.177878 | 180,197 |
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