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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(c1ccccc1O)[C@@H](c1ccccc1O)[C@H](NC(=O)S(=O)(=O)Oc1ccccc1)c1ccccc1 | C39494869_decoy | WEE1 | Decoy | 0 | -8.58706 | -6.11 | -3.04 | -5.940183 | 113,745 |
CCN(C(=O)Nc1ccc2c(c1)N(C(=O)C(C)(C)C)CCO2)[C@H](C)C(C)C | C65415101_decoy | MK14 | Decoy | 0 | -4.8765 | -5.87 | -3.14 | -3.106153 | 190,817 |
O[C@H](C[NH2+]Cc1ccc(Br)s1)COc1ccc(Br)cc1 | C37984875_decoy | MK14 | Decoy | 0 | -8.99528 | -4.49 | -1.17 | -4.17685 | 169,842 |
C[C@@H](Cc1ccccc1F)NC(=O)[C@H]1CN(C(=O)COc2cccc(Cl)c2)CC12CC[NH2+]CC2 | C39687028_decoy | MK14 | Decoy | 0 | -7.96048 | -6.85 | -2.36 | -5.124262 | 179,009 |
CC(C)[C@@H](C(=O)Nc1ccc(Cl)cc1F)C(N)=S | C44846994_decoy | MK14 | Decoy | 0 | -7.18898 | -6.54 | -0.51 | -8.81123 | 172,352 |
Cc1ccc([C@H]([C@H](O)C(=O)c2c[nH]c3ccccc23)N2CCC([NH+]3CCCCC3)CC2)cc1 | C15017787_decoy | MK14 | Decoy | 0 | -7.19858 | -4.8 | -3.28 | -4.528322 | 160,786 |
CCN(CC)c1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)Nc2ccccc2)cc1 | C28308631_decoy | WEE1 | Decoy | 0 | -8.13473 | -9.04 | -3.27 | -7.88143 | 116,031 |
C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 | C13040217_decoy | MK14 | Decoy | 0 | -10.0594 | -5.8 | -3.39 | -4.51259 | 185,906 |
COc1cccc([C@@H]2C[C@@H](c3ccc(Cl)cc3Cl)n3nc(N)nc3N2)c1 | C13131670_decoy | MK14 | Decoy | 0 | -6.94357 | -0.32 | -1.4 | -1.927786 | 177,019 |
COc1ccc(C(=O)CS[C@H]2NN[C@@H]([C@H]3C=C(C)N=N3)N2N)cc1 | C38989477_decoy | MK14 | Decoy | 0 | -7.7982 | -6.49 | -0.96 | -6.333944 | 183,040 |
C=CCc1c(O)nc(SCc2c(C)cc(C)cc2C)nc1O | C16886258_decoy | MK14 | Decoy | 0 | -8.73623 | -6.99 | -1.42 | -10.593976 | 180,994 |
COc1ccc([C@H]2[NH+]=NC=C2C[NH2+]Cc2cccc(OC)c2OC)c(F)c1 | C39430151_decoy | CXCR4 | Decoy | 0 | -7.4355 | -8.43 | -3.61 | -3.816848 | 83,949 |
Cc1ccc(S(=O)(=O)N[C@H](C)c2ccc(NC(=O)NC3CC3)cc2)c(C)c1 | C56069976_decoy | WEE1 | Decoy | 0 | -7.04031 | -7.36 | -3.6 | -6.692748 | 115,438 |
O=C(CCCNc1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O | C02996177_decoy | MK14 | Decoy | 0 | -8.73522 | -5.09 | -2.62 | -4.265312 | 177,266 |
O=S(=O)([N-]c1ccc(-c2ccccc2O)cc1N1CCN[C@H](Cl)C1)S(=O)(=O)c1ccccc1 | C39482476_decoy | MK14 | Decoy | 0 | -8.17973 | -5.79 | -1.69 | -4.594776 | 186,498 |
CCCCCCn1c([O-])c([C@H]2c3[nH]c4ccccc4c3CC[NH+]2C)c(=O)[nH]c1=O | C20757076_decoy | MK14 | Decoy | 0 | -6.71832 | -6.9 | -1.68 | -4.124657 | 189,990 |
CC(=O)/[NH+]=c1/ccc2c(CSc3nnc(-c4cccs4)n3Cc3ccccc3)cc(O)oc-2c1 | C36799235_decoy | WEE1 | Decoy | 0 | -10.9281 | -6.18 | -1.42 | -6.273998 | 112,081 |
CCC(CC)C(=O)N1C[C@H](C(=O)NC[C@@H](C)Oc2ccccc2Cl)C2(CC[NH2+]CC2)C1 | C39666469_decoy | MK14 | Decoy | 0 | -7.59192 | -4.68 | -3 | -3.738545 | 178,993 |
N#CC1=C(N)OC2=NC(=O)N(CCCn3cc[nH+]c3)C(=O)[C@@H]2[C@H]1c1cccc(Cl)c1Cl | C39938015_decoy | MK14 | Decoy | 0 | -7.08155 | -7.52 | -2.1 | -6.227024 | 168,610 |
CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccs1)N2 | C20752452_decoy | MK14 | Decoy | 0 | -7.55394 | -5.08 | -1.58 | -4.08639 | 185,198 |
Nn1c(N/N=C/c2cccc3ccccc23)nnc1SCCC(=O)N(c1ccccc1)c1ccccc1 | C20912817_decoy | MK14 | Decoy | 0 | -6.54409 | -7.28 | -1.86 | -4.951025 | 181,892 |
CCc1ccc(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2N)cc1 | C40688426_decoy | MK14 | Decoy | 0 | -7.09301 | -8.29 | -2.63 | -6.588673 | 191,356 |
CSc1nc2n(n1)[C@H](c1sccc1C)C1=C(C[C@H](C)CC1=O)N2 | C04998966_decoy | MK14 | Decoy | 0 | -9.06506 | -4.19 | -0.99 | -3.194983 | 164,654 |
CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)[NH+](Cc1ccccc1)Cc1cccs1 | C06149345_decoy | MK14 | Decoy | 0 | -5.94325 | -5.45 | -2.78 | -3.443392 | 170,724 |
CCn1c2ccccc2c2cc(SC[C@@H](NC(C)=O)C(=O)N3CCN(c4ccccc4F)CC3)ccc21 | C10002930_decoy | MK14 | Decoy | 0 | -6.88409 | -7.11 | -2.68 | -4.580646 | 180,929 |
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O | C02375764_decoy | MK14 | Decoy | 0 | -9.23755 | -6.02 | 0.03 | -4.889742 | 191,220 |
Cc1cc(O[C@H](C)C(=O)NCCCCCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c(C)c(C)c(=O)oc2c1 | C08918080_decoy | MK14 | Decoy | 0 | -7.16858 | -6.71 | -3.52 | -4.31425 | 162,127 |
COc1ccc(OC)c2[nH+]c(N(C)C)c(CN(CCCN3CCCC3=O)C(=O)c3sccc3C)cc12 | C12280027_decoy | MK14 | Decoy | 0 | -7.58015 | -4.67 | -2.14 | -3.653588 | 181,382 |
CC1=C2[C@@H](c3cccc(Br)c3)CC(=O)N[C@@H]2N(c2ccc([O-])nn2)N1 | C63823474_decoy | WEE1 | Decoy | 0 | -5.8628 | -5.34 | -3.28 | -4.144218 | 113,502 |
COc1ccc([C@H](CC[NH2+]Cc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1 | C04029208_decoy | MK14 | Decoy | 0 | -9.00353 | -3.86 | -1.93 | -4.614352 | 167,225 |
Cc1c(CN(C)C(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cnn1C | C00649125_decoy | WEE1 | Decoy | 0 | -9.36398 | -8.77 | -1.69 | -12.6066 | 114,898 |
O=C1N/C(=N/N=C/c2ccc(Cl)cc2)S[C@H]1Cc1ccc(Cl)c(Cl)c1 | C39794217_decoy | MK14 | Decoy | 0 | -9.31292 | -6.92 | -1.12 | -6.720667 | 185,463 |
Cc1ccc([C@@H]([C@H](C)[NH3+])[NH+](C)Cc2ccccc2Br)o1 | C43364666_decoy | CXCR4 | Decoy | 0 | -7.9126 | -7.32 | -0.74 | -8.234716 | 83,008 |
C[C@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)S[C@@H]1NN=C(NC2CC2)S1 | C39785404_decoy | CXCR4 | Decoy | 0 | -8.87778 | -8.83 | -2.99 | -3.97915 | 85,902 |
O=S(=O)(Nc1nc2c(F)cccc2s1)c1ccc(Cl)s1 | C08864773_decoy | MK14 | Decoy | 0 | -8.43577 | -7.26 | -0.54 | -7.186929 | 159,738 |
NC(=O)c1c(-n2cc(C(=O)[O-])nn2)sc2c1CCCC2 | C62427326_decoy | WEE1 | Decoy | 0 | -7.94607 | -9.18 | 0.44 | -15.258399 | 112,547 |
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)NC1CCCCC1)c1ccccc1N2 | C09264380_decoy | MK14 | Decoy | 0 | -5.64106 | -4.67 | -2.64 | -2.740223 | 170,585 |
C=CCOc1ccc([C@@H]2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1 | C38702245_decoy | MK14 | Decoy | 0 | -6.53211 | -5.3 | -3.84 | -3.323458 | 183,914 |
Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(Cl)c(O)c(Cl)c3)o2)cc1Cl | C14270365_decoy | MK14 | Decoy | 0 | -7.4721 | -6.03 | -2.86 | -3.81381 | 172,086 |
COc1ccc([C@@H]2COc3cc(OCC(=O)NCCC4=c5ccccc5=[NH+]C4)ccc3C2=O)cc1 | C63270486_decoy | MK14 | Decoy | 0 | -8.79175 | -6.21 | -2.5 | -5.142174 | 164,863 |
CCN1CCC[C@@H]1C[NH2+]Cc1cc(Cl)c(OCc2c(Cl)cccc2Cl)c(OC)c1 | C40720587_decoy | MK14 | Decoy | 0 | -8.60004 | -6.95 | -2.31 | -7.469313 | 160,063 |
Cn1nc(C(=O)Nc2ccccc2)c2c1CCN(C(=O)Nc1ccc(Br)cc1F)C2 | C64893868_decoy | WEE1 | Decoy | 0 | -9.6209 | -10.85 | -3.12 | -12.726422 | 113,702 |
CN1C(=O)[C@H]2[C@@H](N=C(Oc3cccc(/C=C(\C#N)C4[NH+]=c5ccccc5=[NH+]4)c3)N2C)N(C)C1=O | C39770419_decoy | MK14 | Decoy | 0 | -7.14669 | -5.73 | -2.7 | -3.380926 | 158,587 |
N#CC(CC[NH+]1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1 | C30691466_decoy | MK14 | Decoy | 0 | -8.28198 | -5.97 | -2.36 | -4.216246 | 168,793 |
O=C(CNC(=O)NCc1ccc(F)cc1)NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1 | C59332281_decoy | MK14 | Decoy | 0 | -7.82839 | -5.31 | -3.35 | -4.035964 | 183,404 |
Cc1noc(C)c1S(=O)(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 | C09579538_decoy | MK14 | Decoy | 0 | -9.44182 | -5.53 | -2.98 | -4.577379 | 164,076 |
Cc1cc(F)ccc1N1C(=S)N[C@@H]2C[C@@]1(C)Oc1c(O)cc(C(C)(C)C)cc12 | C20849390_decoy | MK14 | Decoy | 0 | -6.92616 | -5.17 | -0.73 | -2.875469 | 179,350 |
COc1cc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)ccc1OCc1ccccc1 | C38705320_decoy | MK14 | Decoy | 0 | -6.4026 | -4.53 | -3.16 | -3.197714 | 184,965 |
CCc1ccc2[nH]c(=O)c(C[NH+](C3CCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1 | C13498438_decoy | MK14 | Decoy | 0 | -6.97994 | -5.24 | -2.82 | -3.942111 | 163,841 |
CCCC[NH+](C)Cc1c(-c2ccc3c(c2)N(C)C(=O)CO3)nc2ccc(N)cn12 | C36273482_decoy | MK14 | Decoy | 0 | -5.585 | -4.54 | -3.19 | -2.902902 | 188,986 |
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(Cl)c2Cl)cc1 | C08418001_decoy | MK14 | Decoy | 0 | -6.46754 | -6.63 | -1.79 | -3.381091 | 188,324 |
Cc1ccc(CC2(C[NH+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)s1 | C16035955_decoy | MK14 | Decoy | 0 | -6.65962 | -5.69 | -1.53 | -4.848999 | 168,531 |
[NH3+][C@H]1CCCCC[C@@H]1Nc1ccc(Br)cc1[N+](=O)[O-] | C63214470_decoy | MK14 | Decoy | 0 | -6.84288 | -7.21 | -0.44 | -8.208831 | 167,615 |
COC(=O)CC[C@H]1C[NH+](CC2=c3ccccc3=[NH+]C2)CC[C@H]1N1CCOCC1 | C64110579_decoy | CXCR4 | Decoy | 0 | -8.25717 | -7.59 | -2.65 | -8.31823 | 85,528 |
Cc1cc2c(c3c1C(=O)/C(=C/c1ccc(C(C)(C)C)cc1)O3)CN(Cc1ccco1)CO2 | C41648293_decoy | MK14 | Decoy | 0 | -8.13838 | -5.96 | -1.06 | -3.677818 | 181,321 |
O=C([C@H]1C[C@H]1c1ccccc1)N1CCCc2ccc([N+](=O)[O-])cc21 | C62508849_decoy | MK14 | Decoy | 0 | -3.5745 | -5.18 | -0.99 | -2.761527 | 185,764 |
CCCCSC1(SCCCC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)[NH2+]C3=C(CCC3)[C@]12C#N | C09041041_decoy | MK14 | Decoy | 0 | -5.94494 | -4.54 | -2.51 | -3.10507 | 167,027 |
Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH+]1CC=C(C2=c3ccccc3=[NH+]C2)CC1 | C64212782_decoy | CXCR4 | Decoy | 0 | -7.60007 | -11.31 | -1.85 | -8.839284 | 84,981 |
CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)[C@H]13 | C13540445_decoy | WEE1 | Decoy | 0 | -6.74723 | -5.3 | -2.81 | -4.813622 | 111,858 |
Cc1ccc(C)c(S(=O)(=O)NCCc2ccc3[nH]c(=O)c(C)cc3c2)c1 | C62578586_decoy | MK14 | Decoy | 0 | -5.96547 | -4.02 | -2.15 | -3.056933 | 180,257 |
O=C(c1cccnc1)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1cccs1 | C01339798_decoy | MK14 | Decoy | 0 | -8.75103 | -5.15 | -3.23 | -3.777737 | 174,922 |
CCCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccccc4Cl)ccc32)cc1 | C38650785_decoy | MK14 | Decoy | 0 | -8.77514 | -5.61 | -2.39 | -4.592811 | 180,591 |
Cc1ccc(C)c(NC(=O)C[NH+]2CCC[C@@H](C(=O)Nc3ccc(Br)cn3)C2)c1 | C40149602_decoy | WEE1 | Decoy | 0 | -8.77235 | -8.04 | -2.8 | -7.117174 | 111,039 |
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(Cl)c(Cl)c2)C3)ccc1OCc1ccccc1 | C21219419_decoy | MK14 | Decoy | 0 | -7.10936 | -5.12 | -1.43 | -3.584597 | 179,448 |
CCCC[NH+](CC(N)=O)[C@H](c1ccc(Cl)cc1)[C@H]([NH3+])CC | C42947070_decoy | CXCR4 | Decoy | 0 | -8.40536 | -6.68 | -1.44 | -8.817984 | 85,356 |
CC(C)OCc1cccc(C[NH2+][C@@H](C(N)=O)c2ccc(F)cc2)c1 | C66939679_decoy | CXCR4 | Decoy | 0 | -8.27973 | -7.51 | -3.7 | -8.063103 | 84,483 |
N#CC(C#N)=c1s/c(=C\c2ccccc2Cl)c(=O)n1C[C@H]1CCCO1 | C28747967_decoy | MK14 | Decoy | 0 | -9.27072 | -7.38 | 0.4 | -13.254605 | 192,089 |
O=C(CN1c2ccccc2N[C@@H]1Cc1ccccc1)NCCC1=c2ccccc2=[NH+]C1 | C63281457_decoy | MK14 | Decoy | 0 | -8.38382 | -5.4 | -4.25 | -4.868022 | 169,266 |
C[C@@]12CC[C@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@]43C)[C@@H]1CC[C@@H]2O | C09046541_decoy | MK14 | Decoy | 0 | -6.7516 | -1.58 | -2.53 | -2.537993 | 186,473 |
CCOc1cc(C[NH2+]CCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1 | C40744808_decoy | MK14 | Decoy | 0 | -8.67061 | -7.62 | -2.06 | -5.315181 | 161,958 |
C=CCc1cc(/C=C(/C#N)[C@@H]2[NH+]=c3ccc(C)cc3=[NH+]2)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 | C39964811_decoy | MK14 | Decoy | 0 | -7.08569 | -5.22 | -2.24 | -3.790619 | 167,351 |
Cc1nc(CC[NH2+]Cc2ccccc2OC[C@H](O)C[NH+]2CCCCC2)sc1C | C11933669_decoy | MK14 | Decoy | 0 | -6.40551 | -5.43 | -3.38 | -3.021042 | 160,182 |
C[C@@H]1C[NH+](Cc2ccoc2)Cc2cc(Cl)ccc2O1 | C11868180_decoy | MK14 | Decoy | 0 | -6.92993 | -3.8 | -0.35 | -2.626257 | 158,523 |
Cc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)N[C@@H](C)c3ccccc3)CC2)s1 | C24947918_decoy | MK14 | Decoy | 0 | -9.2835 | -5.25 | -3.64 | -4.925708 | 158,291 |
CCCNC(=O)C[NH+]1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(OC)cc1 | C04062675_decoy | MK14 | Decoy | 0 | -5.79836 | -5.72 | -4.17 | -4.076571 | 169,523 |
CCc1ccc(-c2cc(C(=O)NN)c3cccc(CC)c3n2)s1 | C02569036_decoy | MK14 | Decoy | 0 | -8.15299 | -5.69 | -2.08 | -4.006662 | 184,328 |
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3F)c2=O)=C(C(=O)OCC)[C@H]1c1ccccc1F | C02056377_decoy | MK14 | Decoy | 0 | -7.2519 | -5.24 | -4.17 | -3.505301 | 183,998 |
CCCC[NH+](CC)[C@H](C[NH3+])c1cc(Cl)c(OC)c(OC)c1 | C32071336_decoy | CXCR4 | Decoy | 0 | -8.17757 | -5.96 | -2.06 | -3.76151 | 83,134 |
COc1ccc(Br)cc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 | C14273341_decoy | MK14 | Decoy | 0 | -8.93229 | -4.7 | -1.6 | -3.865171 | 171,234 |
O=S(=O)(Cc1ccccc1)N1CCCC[C@H]1[C@@H]1CCC[NH2+]1 | C63189915_decoy | MK14 | Decoy | 0 | -6.71597 | -4.54 | -4.14 | -2.991261 | 171,467 |
CCCC[C@@H](C)C(=O)N1C[C@@H](C(=O)N[C@@H]2CCSC2=O)C2(CC[NH2+]CC2)C1 | C39661326_decoy | MK14 | Decoy | 0 | -7.18613 | -4.71 | -4.6 | -3.11808 | 158,345 |
CCC[C@@]1(C2CC[NH+](C/C(Cl)=C/c3ccccc3)CC2)NC(=O)N(CC[C@@H]2CCC[NH+]2C)C1=O | C12037318_decoy | MK14 | Decoy | 0 | -9.58838 | -5.41 | -3 | -5.589324 | 167,373 |
O=C(NCCOc1ccccc1F)[C@@H]1CN(C(=O)CCCc2ccccc2)CC12CC[NH2+]CC2 | C39685156_decoy | MK14 | Decoy | 0 | -9.02025 | -5.95 | -3.52 | -4.714857 | 180,010 |
O=C(Nc1ccc(S(=O)(=O)NC2=[NH+]CCCCC2)cc1)c1sc2cc(Cl)ccc2c1Cl | C09452772_decoy | MK14 | Decoy | 0 | -9.3407 | -5.19 | -1.44 | -5.26569 | 189,673 |
COc1ccc2c(c1)=C1CCN(C(=O)Nc3ccccc3)[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]1[NH+]=2 | C63529291_decoy | MK14 | Decoy | 0 | -4.87523 | -4.91 | -2.81 | -3.364245 | 190,217 |
COc1cc(/C=N/NC(=O)c2cc(Br)ccc2O)ccc1OCc1ccc([N+](=O)[O-])cc1 | C59186816_decoy | MK14 | Decoy | 0 | -7.4573 | -5.61 | -3.01 | -3.886326 | 176,116 |
CC1=C(C)C[C@@H](C(=O)Nc2sc(C)c(C)c2C(=O)NC2CCCCC2)[C@@H](C(=O)[O-])C1 | C17098090_decoy | WEE1 | Decoy | 0 | -8.18697 | -5.03 | -2.52 | -5.214872 | 113,476 |
COC(=O)Cn1/c(=N/C(=O)C(C)C)sc2cc(S(N)(=O)=O)ccc21 | C04233954_decoy | WEE1 | Decoy | 0 | -9.34269 | -5.61 | -1.75 | -7.114135 | 112,258 |
CCCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1 | C33271582_decoy | MK14 | Decoy | 0 | -8.57226 | -5.22 | -1.18 | -4.171606 | 177,396 |
CCOC(=O)c1c(-c2ccc3c4c(cccc24)CC3)csc1NC(=O)c1ccccc1Br | C03350303_decoy | MK14 | Decoy | 0 | -5.61665 | -6.16 | -0.79 | -3.476105 | 172,922 |
N#CC1=C(N)C(C#N)(C#N)[C@H](c2cccc(C(F)(F)F)c2)[C@H]2CN(C(=O)OCc3ccccc3)CC=C12 | C34944385_decoy | WEE1 | Decoy | 0 | -9.07616 | -9.43 | -1.28 | -9.774459 | 115,879 |
Cc1ccc(C)c(OCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c1 | C23156468_decoy | CXCR4 | Decoy | 0 | -7.75644 | -8.98 | -1.15 | -7.77436 | 84,408 |
O[C@H](CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1 | C20218798_decoy | MK14 | Decoy | 0 | -8.50276 | -4.67 | -2.47 | -3.843727 | 170,437 |
COc1ccc([C@@H]2NN=C(SCc3nc4cc(C(=O)[O-])ccc4c(=O)[nH]3)N2CC(C)C)cc1 | C39722267_decoy | MK14 | Decoy | 0 | -7.55942 | -5.03 | -5 | -4.769391 | 186,500 |
CCOC(=O)N1CCN(C(=O)CSC2=NN[C@H](Cc3cc(=O)[nH]c(=O)[nH]3)N2c2ccccc2)CC1 | C39361509_decoy | MK14 | Decoy | 0 | -5.43908 | -5.95 | -2.86 | -3.678077 | 181,859 |
OCC1CCN([C@H]2CCC[NH+](C3C4CC5CC(C4)CC3C5)C2)CC1 | C23372884_decoy | MK14 | Decoy | 0 | -8.36685 | -1.6 | -2.95 | -1.966058 | 192,246 |
C[C@H]1[C@@H](NC(=O)[C@@H]2CN(C(=O)c3ccc(Oc4ccccc4)nc3)CC23CC[NH2+]CC3)CCC[C@@H]1C | C39637454_decoy | WEE1 | Decoy | 0 | -9.2676 | -6.31 | -2.5 | -5.155598 | 111,675 |
N#C[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1 | C01582436_decoy | MK14 | Decoy | 0 | -7.37471 | -5.04 | -0.33 | -3.461672 | 158,032 |
COc1cc(CCC(=O)Nc2cccc([C@@]3(C)NC(=O)NC3=O)c2)cc(OC)c1 | C40111188_decoy | MK14 | Decoy | 0 | -6.72635 | -5.18 | -1.87 | -3.67514 | 184,300 |
CCOC(=O)CSc1nnc(N)n1[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 | C40174252_decoy | MK14 | Decoy | 0 | -7.65612 | -7.41 | -3.59 | -4.559921 | 166,455 |
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