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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccnc3ccccc23)cc1OC | C18200582_decoy | MK14 | Decoy | 0 | -6.27087 | -5.35 | -2.17 | -3.103597 | 168,712 |
CC1CCC(NC(=O)[C@@]2(C)Cn3c(cc4sccc43)C(=O)N2CCC[NH+]2C[C@@H](C)C[C@H](C)C2)CC1 | C37442806_decoy | MK14 | Decoy | 0 | -7.66285 | -5.04 | -3.97 | -3.829586 | 191,871 |
COc1cc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2nc(C)cc(C)n2)ccc1OCC(N)=O | C09486157_decoy | MK14 | Decoy | 0 | -8.5183 | -5.42 | -1.2 | -4.447006 | 181,870 |
COc1cc(OC)c(CNc2ccc3cn[nH]c3c2)cc1Br | C08565632_decoy | MK14 | Decoy | 0 | -8.26835 | -4.11 | -2 | -3.491844 | 169,588 |
Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)cc1 | C12659136_decoy | MK14 | Decoy | 0 | -8.36276 | -5.71 | -4.03 | -4.100362 | 172,290 |
Cc1nc(N[C@@H](C)CCc2ccccc2)c2sc3nc4c(cc3c2n1)COC(C)(C)C4 | C01833070_decoy | MK14 | Decoy | 0 | -6.89894 | -7.43 | -1.91 | -3.949683 | 165,480 |
C1=C(CS/C(=N\C2CCCCC2)NC2CCCCC2)N2CCN=C2S1 | CHEMBL452864_active | CXCR4 | Active | 1 | -9.07129 | -7.15 | -2.4 | -3.766489 | 82,604 |
CCC[C@@]1(C(=O)OCC)[NH2+][C@@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 | C12498158_decoy | MK14 | Decoy | 0 | -6.08485 | -6.08 | -2.32 | -4.352316 | 163,830 |
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+](C)C4CC[NH+](C)CC4)[C@H]3C=C12 | C12659844_decoy | CXCR4 | Decoy | 0 | -9.6678 | -7.34 | -3.66 | -3.34605 | 83,594 |
CCC[NH+](CC(=O)Nc1ccc(F)c(F)c1F)Cc1nc([O-])c2ccc(Cl)cc2n1 | C23777693_decoy | MK14 | Decoy | 0 | -6.61443 | -5.38 | -2.5 | -3.507773 | 178,397 |
O=[N+]([O-])c1ccc(NCCO)c([N-]S(=O)(=O)c2cc(Br)ccc2Br)c1 | C26540641_decoy | MK14 | Decoy | 0 | -6.8278 | -2.37 | -2.38 | -2.482951 | 186,593 |
CC1=NC2=NC(NCCc3c[nH]c4ccccc34)=[NH+][C@H]([C@@H]3CC=CCC3)N2C([O-])=C1 | C20344167_decoy | MK14 | Decoy | 0 | -6.5661 | -6.75 | -5.11 | -3.958734 | 190,006 |
Cc1ccsc1[C@H](c1sc2ncnn2c1[O-])N1CC[NH+](C)CC1 | C41636430_decoy | MK14 | Decoy | 0 | -6.3736 | -5.14 | -1.29 | -2.761245 | 171,297 |
CCOC(=O)C1CC[NH+](CC(=O)Nc2oc3ccc(Cl)cc3c(=O)c2-c2ccccc2)CC1 | C11691992_decoy | MK14 | Decoy | 0 | -9.67333 | -5.68 | -3.09 | -4.866284 | 164,824 |
C=CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC([NH+]2CCCC2)CC1 | C51952849_decoy | CXCR4 | Decoy | 0 | -8.24594 | -7.8 | -1.58 | -7.661859 | 84,764 |
CCc1cccc2c1NC(=O)[C@]21[NH+]2CCC[C@@H]2[C@@H](C(=O)c2cccc(OC)c2)[C@]12C(=O)Nc1ccccc12 | C35806896_decoy | MK14 | Decoy | 0 | -6.08237 | -5.46 | -3.08 | -3.101564 | 176,837 |
C[C@H](NC(=O)c1ccc(Br)o1)C12CC3CC(CC(C3)C1)C2 | C05443997_decoy | MK14 | Decoy | 0 | -8.88576 | -5.47 | -1.19 | -3.599497 | 157,985 |
CCc1ccc2c(c1)/C(=N/c1ccc3nc(SC)sc3c1)C(=O)N2 | C59392522_decoy | MK14 | Decoy | 0 | -6.33021 | -5.46 | -1.33 | -3.028462 | 188,817 |
COCCCN(Cc1cc(=O)n2cc(Cl)ccc2n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C22406557_decoy | MK14 | Decoy | 0 | -7.25622 | -6.12 | -3.71 | -3.898809 | 191,293 |
CCn1/c(=N/C(=O)c2ccn(C)n2)sc2cccc(Br)c21 | C13668131_decoy | MK14 | Decoy | 0 | -8.12789 | -4.33 | -1.51 | -3.782896 | 188,434 |
COc1cc(C[NH2+]CC2CC[NH2+]CC2)cc(Cl)c1OCc1ccc(Cl)cc1Cl | C40719348_decoy | MK14 | Decoy | 0 | -8.01004 | -4.65 | -1.31 | -4.748346 | 158,144 |
COC(=O)c1ccoc1CN(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C25152848_decoy | MK14 | Decoy | 0 | -6.19561 | -6.39 | -1.08 | -3.700272 | 182,100 |
CC(C)(C)CC(C)(C)NC(=O)[C@@H](c1ccco1)N(C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(C)(C)C | C36579528_decoy | MK14 | Decoy | 0 | -5.78564 | -4.18 | -3.17 | -3.036338 | 165,009 |
CCOc1cccc2c1O[C@@]1(C)C[C@@H]2NC(=S)N1c1ccc(CC)cc1 | C02963397_decoy | MK14 | Decoy | 0 | -5.89127 | -4.35 | -1.47 | -2.729794 | 158,872 |
O=S(=O)(c1cccc(S(=O)(=O)N2CCCC2)c1)c1cccc(S(=O)(=O)N2CCCC2)c1 | C01230530_decoy | MK14 | Decoy | 0 | -8.90826 | -5.42 | -5.13 | -4.321155 | 189,354 |
CN(C[C@@H](CC[NH+]1CC[C@@H]2[C@H](CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1 | C38152417_decoy | WEE1 | Decoy | 0 | -8.94011 | -7.83 | -3.52 | -7.769799 | 111,980 |
CC1(C)CNC(NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)=[NH+]C1 | C08655619_decoy | MK14 | Decoy | 0 | -9.18578 | -5.84 | -2.59 | -4.817912 | 172,523 |
O=C(NCCc1ccc(Cl)cc1)[C@@H]1CSC[C@H](c2ccc(Cl)cc2)[NH2+]1 | C44164205_decoy | MK14 | Decoy | 0 | -8.50015 | -4.82 | -1.09 | -3.916976 | 169,107 |
C=C1N=C([O-])[C@@H](c2ccccc2)[C@@H](C)[NH+]1CCc1c[nH]c2ccc(OC)cc12 | C39232743_decoy | MK14 | Decoy | 0 | -6.36802 | -5.01 | -1.35 | -3.167379 | 169,599 |
C[NH+](C)[C@@H](CNC(=O)NNC(=O)Cc1ccc(Cl)cc1)c1ccsc1 | C46347485_decoy | CXCR4 | Decoy | 0 | -9.30201 | -8.26 | -1.94 | -4.613761 | 84,354 |
O=C(Nc1ccccc1SC(F)(F)F)N1CCN(c2cccc[nH+]2)CC1 | C47863184_decoy | MK14 | Decoy | 0 | -7.67427 | -6.77 | -3.32 | -3.566859 | 167,257 |
CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@@H](c2cccc(C)c2O)N3)C1 | C04553445_decoy | WEE1 | Decoy | 0 | -7.93644 | -7.52 | -0.79 | -6.148126 | 114,799 |
Cc1ccc(-c2nnc3n2N=C(c2ccc(OC(F)F)cc2)CS3)cc1 | C01432470_decoy | MK14 | Decoy | 0 | -8.14054 | -7.48 | -3.12 | -3.646474 | 187,524 |
O=[P@@]1(Cc2ccccc2)N[NH+]2C[C@@H]3C=C(Br)C(Cc4ccccc4)=C[C@H]3C[C@H]2CO1 | C39466500_decoy | MK14 | Decoy | 0 | -8.64272 | -5.44 | -1.41 | -4.613489 | 172,902 |
CCCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Br)cc2)C(C#N)=C(N)O3)cc1 | C09242496_decoy | WEE1 | Decoy | 0 | -8.9417 | -5.48 | 0.25 | -5.879906 | 114,485 |
O=C(CCSc1nc2ccccc2c2ncnn12)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 | C48229488_decoy | MK14 | Decoy | 0 | -7.60709 | -8.23 | -3.32 | -5.734071 | 184,564 |
COc1ccc(-c2nc3n(c(=[NH2+])c2C#N)NC(=[NH2+])/C3=N\Nc2ccc3c(c2)OCO3)cc1 | C17173069_decoy | CXCR4 | Decoy | 0 | -10.5343 | -7.5 | -2.98 | -6.851302 | 83,258 |
Nc1c(-c2nnc(SCC(=O)Nc3ccccc3)n2-c2ccccc2)sc2ncccc12 | C64793880_decoy | MK14 | Decoy | 0 | -8.31401 | -8.8 | -2.06 | -8.06632 | 168,920 |
O=C(Nn1c(=S)[nH]c2sc(-c3ccccc3)cc2c1=O)c1ccc(Br)o1 | C19646858_decoy | MK14 | Decoy | 0 | -8.21573 | -5 | -1.39 | -4.191362 | 192,538 |
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)[NH+](Cc1cccs1)C[C@@H]1CCCO1 | C06149188_decoy | MK14 | Decoy | 0 | -7.32585 | -4.49 | -4.12 | -4.376011 | 164,872 |
O=C(Oc1ccc(I)cc1)c1ccc([N+](=O)[O-])cc1 | C01509549_decoy | MK14 | Decoy | 0 | -6.3101 | -4.53 | -1.12 | -3.217951 | 187,530 |
O=c1[nH]c(C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2sc3c(c12)CCC3 | C22801539_decoy | MK14 | Decoy | 0 | -10.0216 | -8.61 | -2.9 | -7.297314 | 171,504 |
CCc1ccc2c(c1)=C[C@@H]([C@H]([C@@H]1N=NNN1C(C)(C)C)[NH+]1CCN(c3ccccc3F)CC1)C(=O)[NH+]=2 | C39710450_decoy | MK14 | Decoy | 0 | -5.80476 | -4.82 | -1.85 | -2.964157 | 167,395 |
Cc1cc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)ccc1Br | C20574743_decoy | MK14 | Decoy | 0 | -8.28908 | -4.57 | -1.9 | -3.567342 | 177,149 |
C[C@@H]1CCc2c(sc(NC(=O)c3ccccc3C(F)(F)F)c2C(N)=O)C1 | C14250121_decoy | MK14 | Decoy | 0 | -9.22232 | -8.32 | -4.88 | -4.563518 | 165,879 |
CCOc1cc(C[NH2+]CCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)cc1Cl | C16688577_decoy | MK14 | Decoy | 0 | -10.5808 | -4.63 | -5.04 | -4.023609 | 161,935 |
O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1 | C05033447_decoy | WEE1 | Decoy | 0 | -8.67944 | -9.24 | -1.52 | -7.672444 | 114,757 |
NC(=O)CSC1=Nc2ccccc2C2=N[C@@H](CC3=c4ccccc4=[NH+]C3)C(=O)N12 | C63707979_decoy | MK14 | Decoy | 0 | -7.53153 | -6.54 | -1.9 | -4.944794 | 189,011 |
NS(=O)(=O)c1ccc(CCNc2ncnc3sc4c(c23)CCCC4)cc1 | C03290694_decoy | MK14 | Decoy | 0 | -7.60689 | -5.21 | -4.05 | -4.621271 | 158,424 |
Oc1ccc(CNc2cccc(I)c2)cc1O | C20479141_decoy | MK14 | Decoy | 0 | -8.30757 | -4.49 | -0.39 | -3.628534 | 172,334 |
Cc1ccc(C)c(OCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)c1 | C06029048_decoy | MK14 | Decoy | 0 | -9.47145 | -7.05 | -1.74 | -5.666237 | 186,888 |
CCN(C)S(=O)(=O)c1c(Cl)cc(C#CC[NH3+])cc1Cl | C37581960_decoy | MK14 | Decoy | 0 | -8.17149 | -3.74 | -2.72 | -2.572062 | 158,788 |
Nn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | C59046330_decoy | MK14 | Decoy | 0 | -6.99464 | -5.53 | -0.72 | -4.288056 | 191,316 |
COCc1nc(N2CCc3c(sc(N)c3C#N)C2)c2c(-c3ccccc3)csc2n1 | C60277629_decoy | MK14 | Decoy | 0 | -8.96173 | -5.17 | -1.35 | -3.911774 | 174,463 |
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H](C(=O)n2nnc4ccccc42)N2c4ccccc4C=C[C@H]32)cc1 | C08738587_decoy | MK14 | Decoy | 0 | -8.22322 | -5.96 | -2.65 | -4.221183 | 189,220 |
COc1ccc([C@H]2NCCC3=c4cc(OCc5ccccc5)ccc4=[NH+][C@H]32)cc1COc1c(C)cccc1C | C63349897_decoy | WEE1 | Decoy | 0 | -9.6557 | -6.92 | -3.35 | -6.205989 | 116,550 |
C[NH+]1CCN(C(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc(Cl)cc2)CC1 | C09483347_decoy | MK14 | Decoy | 0 | -6.6159 | -5.28 | -1.93 | -3.178595 | 173,128 |
O=C1/C(=C/c2ccccc2O)S/C(=N/N=C/c2ccccc2O)N1c1ccc(O)cc1 | C15932097_decoy | MK14 | Decoy | 0 | -10.6354 | -7.44 | -2.68 | -6.137023 | 168,846 |
CC[C@@H](C)[C@H]1[NH2+]C2(CCN(S(=O)(=O)c3cccc4cccnc34)CC2)N(CCCOC)C1=O | C36028158_decoy | MK14 | Decoy | 0 | -5.87602 | -4.78 | -2.73 | -3.242278 | 183,163 |
Cc1cc2nc[nH]c2c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1C | C45221965_decoy | MK14 | Decoy | 0 | -8.58084 | -5.42 | -1.7 | -4.437892 | 187,460 |
CCc1cccc2c1NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]2[C@H]2CCC[NH+]21 | C35855242_decoy | MK14 | Decoy | 0 | -8.16878 | -4.79 | -1.36 | -2.947638 | 192,405 |
O=C(NCCCC(=O)N1CCN(c2cccc(Cl)c2)CC1)[C@H]1C=c2ccccc2=[NH+]1 | C63282028_decoy | MK14 | Decoy | 0 | -6.8439 | -4.8 | -1.83 | -3.355701 | 190,608 |
CCn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CO[C@](C)(CC)C3 | C04791733_decoy | MK14 | Decoy | 0 | -7.25961 | -4.75 | -1.13 | -3.052071 | 191,373 |
CCOc1ccc2nc(N(CCC[NH+](C)C)C(=O)CCCS(=O)(=O)c3ccc(OC)cc3)sc2c1 | C36718315_decoy | MK14 | Decoy | 0 | -9.2094 | -5.73 | -3.06 | -5.577304 | 181,445 |
CC1(C)C[C@@H]2C[C@@](C)(C[NH+]2CN2C(=O)/C(=N\NC(=O)c3ccc(C(C)(C)C)cc3)c3ccccc32)C1 | C39939200_decoy | MK14 | Decoy | 0 | -9.16091 | -5.66 | -2.13 | -4.18991 | 191,801 |
CC[NH+]1CCN(CC[NH2+]Cc2cn(C)nc2-c2ccncc2)CC1 | C67187698_decoy | CXCR4 | Decoy | 0 | -8.90428 | -7.61 | -1.76 | -11.465889 | 85,035 |
C[NH2+][C@H](c1ccc(Cl)s1)c1cc2c(cc1Cl)OCCCO2 | C51171570_decoy | MK14 | Decoy | 0 | -8.64011 | -7.02 | -1.45 | -10.29994 | 165,958 |
CC[C@H](C)NC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 | C36211566_decoy | WEE1 | Decoy | 0 | -8.91253 | -10.41 | -4.14 | -8.288929 | 114,243 |
COC(=O)[C@H]1[NH+]=c2ccc(Cl)cc2=C1NC(=O)c1cc(C)c(C)cc1C | C38612383_decoy | MK14 | Decoy | 0 | -7.33455 | -6.95 | -2.16 | -4.183925 | 164,588 |
CCO[C@H]1C[NH+]([C@@H](CNSC)c2ccc(Cc3ccccc3)cc2)CCN1 | C39531386_decoy | MK14 | Decoy | 0 | -8.01577 | -4.03 | -4.06 | -3.723651 | 168,491 |
O=C(CN1CCSc2ccccc21)N[C@@H]1CCCCNC1=O | C51320145_decoy | MK14 | Decoy | 0 | -7.71324 | -4.7 | -1.04 | -3.469394 | 171,604 |
CCCCCCC(=O)N1C[C@H](C(=O)NC[C@@H](C)Oc2ccc(C)cc2)C2(CC[NH2+]CC2)C1 | C39666152_decoy | WEE1 | Decoy | 0 | -8.80939 | -7.31 | -3.94 | -6.354139 | 115,734 |
CCCOc1nc(Oc2ccc(Br)cc2Cl)ccc1N | C37077402_decoy | MK14 | Decoy | 0 | -8.38715 | -4.17 | -0.05 | -3.768734 | 181,003 |
CCc1cccc(CC)c1NS(=O)(=O)c1ccc(N)[nH+]c1 | C50632976_decoy | MK14 | Decoy | 0 | -10.0569 | -6.51 | -3.18 | -4.990113 | 167,557 |
O=C(CCNC(=O)c1n[nH]c2ccccc12)NC[C@]1(O)CCCc2ccccc21 | C66929391_decoy | MK14 | Decoy | 0 | -8.06871 | -5.48 | -2.12 | -3.981116 | 180,165 |
C[C@@H]1C[NH+]=C(c2ccc(NC(=O)Nc3ccc(NC(=O)c4ccc(C5=[NH+]C[C@H](C)N5)cc4)cc3)cc2)N1 | C17353362_decoy | CXCR4 | Decoy | 0 | -8.78027 | -6.68 | -2.24 | -4.602921 | 82,693 |
COc1ccc(C(=O)N[C@H](c2ccccc2)C2[NH+]=c3ccccc3=[NH+]2)cc1OC | C63478222_decoy | CXCR4 | Decoy | 0 | -8.15337 | -7.73 | -1.54 | -7.237501 | 85,562 |
O=C(N/N=C/c1cccc(OC(=O)c2cccc(F)c2)c1)/C(=C\c1cccs1)NC(=O)c1ccccc1 | C08861164_decoy | MK14 | Decoy | 0 | -9.98033 | -5.92 | -1.75 | -4.946172 | 162,523 |
Cc1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)sc2[nH]cnc(=O)c12 | C33073362_decoy | MK14 | Decoy | 0 | -8.56966 | -5.14 | -1.25 | -4.923821 | 191,034 |
CCN1C[C@@H](C(=O)N[C@@H](C)C(=O)NCCc2c[nH]c3ccc(OC)cc23)C(=O)c2cc3c(cc21)OCO3 | C39041405_decoy | MK14 | Decoy | 0 | -7.58053 | -7.29 | -2.27 | -4.642731 | 191,303 |
CC(=O)Oc1ccc(N2C(=O)[C@H]3[C@H](ON(c4ccc(Cl)cc4)[C@H]3c3cc[nH+]cc3)C2=O)cc1 | C11582553_decoy | MK14 | Decoy | 0 | -6.77324 | -4.54 | -3.73 | -3.147486 | 166,864 |
COc1ccc([C@H](NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)C(C)C)cc1 | C45630265_decoy | MK14 | Decoy | 0 | -7.55498 | -6.08 | -3.98 | -5.490788 | 175,901 |
CCn1ncc(/C=C2/C[C@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c1C | C04178725_decoy | MK14 | Decoy | 0 | -8.404 | -4.88 | -1.8 | -3.856803 | 173,925 |
CC(C)(C)[C@H]1CCc2sc(C(=O)N3CCC[C@H](c4nnc5n4CCCCC5)C3)cc2C1 | C58648413_decoy | MK14 | Decoy | 0 | -8.15988 | -5.47 | -3.09 | -3.559161 | 185,066 |
CCOC(=O)c1c(NC(=O)C(c2ccccc2)c2ccccc2)sc2c1CC[C@@H](C)C2 | C02737440_decoy | MK14 | Decoy | 0 | -9.34908 | -6.88 | -2.09 | -5.005986 | 185,628 |
Cc1ccc(C)c(N[C@@H]2c3cccc4cccc(c34)[C@@H]2NS(=O)(=O)c2ccccc2)c1 | C39856917_decoy | MK14 | Decoy | 0 | -6.28823 | -8.47 | -2.97 | -4.166351 | 166,108 |
CC[NH+](CC)C1CCN(C(=O)c2sc(S(N)(=O)=O)cc2C)CC1 | C66395275_decoy | WEE1 | Decoy | 0 | -8.99275 | -6.91 | -2.06 | -9.604855 | 112,244 |
Cc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=[NH+]\c2cc(F)ccc2F)nc1 | C67294318_decoy | MK14 | Decoy | 0 | -6.75287 | -7.19 | -1.28 | -4.417271 | 171,968 |
N#CC1=C(N)OC2=NN=C(CSc3ccccc3)[C@H]2[C@@H]1Cc1ccccc1 | C00804029_decoy | MK14 | Decoy | 0 | -6.28855 | -4.39 | -0.48 | -3.134273 | 178,868 |
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc(Cl)ccc2O)cc1OC | C18197750_decoy | MK14 | Decoy | 0 | -8.16629 | -4.97 | -1.14 | -3.558036 | 176,586 |
Cc1ccc(C)c(C(=O)N2CCC[C@@H](Cn3cc(C(C)(C)[NH3+])nn3)C2)c1 | C48196064_decoy | MK14 | Decoy | 0 | -7.34102 | -8.74 | -2.3 | -5.676649 | 168,391 |
O=S1(=O)CC[C@H]([NH2+][C@H]2CCOc3c(Cl)cc(Cl)cc32)C1 | C37188023_decoy | MK14 | Decoy | 0 | -6.81063 | -4.61 | -0.47 | -2.914929 | 171,437 |
COc1c(F)cc(NC(=O)C[C@H](C)NC(=O)C2CCCCC2)cc1F | C66331263_decoy | MK14 | Decoy | 0 | -7.44096 | -6.54 | -2.21 | -4.344858 | 187,016 |
NCc1cc(N2CCN(c3ccc(Cl)cc3)CC2)cc[nH+]1 | C51396566_decoy | MK14 | Decoy | 0 | -8.48982 | -4.49 | -1.46 | -3.589494 | 158,214 |
CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1 | C26062032_decoy | WEE1 | Decoy | 0 | -9.90059 | -9.35 | -4.42 | -6.100546 | 114,580 |
C[C@H]1Oc2cc(OC(=O)[C@H](N)CC3=c4ccccc4=[NH+]C3)ccc2C(=O)[C@@H]1c1ccc2c(c1)OCCCO2 | C64428108_decoy | MK14 | Decoy | 0 | -8.25943 | -7.94 | -2.56 | -4.359498 | 179,969 |
CCCOc1ccccc1C(=O)NNC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl | C14026368_decoy | MK14 | Decoy | 0 | -8.17532 | -5.98 | -1.73 | -4.442176 | 179,630 |
O[C@@H](C[NH+]1CCC(O)(c2ccccc2F)CC1)c1ccc(Cl)c(Cl)c1 | C12292330_decoy | MK14 | Decoy | 0 | -7.44638 | -5.09 | -0.95 | -3.499204 | 169,773 |
CC(C)OC(=O)c1sc2[nH+]c(N3CCCCC3)c3c(c2c1N)CC(C)(C)OC3 | C04825570_decoy | MK14 | Decoy | 0 | -9.67003 | -5.64 | -3.78 | -4.337602 | 171,926 |
Cc1csc2c(NCc3ccc[nH+]c3N3CCC[C@@H](O)C3)ncnc12 | C67561117_decoy | MK14 | Decoy | 0 | -8.39677 | -6.18 | -2.31 | -3.95906 | 168,420 |
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