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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1ccccc1C1=NC(C(=O)NC[C@H](O)c2ccccc2)=CC2=c3ccccc3=[NH+][C@H]12 | C38564332_decoy | MK14 | Decoy | 0 | -6.13471 | -6.33 | -3.71 | -3.809049 | 169,843 |
CCNc1c(F)cc(C(=O)N[C@@H](C)c2ccco2)cc1F | C63005364_decoy | CXCR4 | Decoy | 0 | -6.86223 | -7.55 | -3.24 | -7.205214 | 83,483 |
C[C@H]1[NH+]=c2ccccc2=C1CCNC(=O)NC(=O)c1ccc(Cl)cc1Cl | C63506416_decoy | MK14 | Decoy | 0 | -6.5646 | -6.38 | -2.73 | -4.836249 | 171,959 |
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12 | C58581701_decoy | MK14 | Decoy | 0 | -7.74678 | -7.67 | -2.34 | -4.790674 | 178,618 |
O=C(NCC1=NN=C(C2CC2)C1)c1ccc2c(c1)N[C@@H](c1cccc(F)c1)O2 | C39360366_decoy | MK14 | Decoy | 0 | -8.6466 | -5.53 | -3.67 | -4.866012 | 178,036 |
C[C@H](C/N=C1/N=C([N-]c2ccc(F)cc2)S1)NC1CC(C)(C)[NH2+]C(C)(C)C1 | C20285829_decoy | MK14 | Decoy | 0 | -6.49683 | -5.52 | -1.89 | -3.662906 | 186,368 |
O=S(=O)(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(O)cc1O)N2)N1CCc2ccccc21 | C20681692_decoy | MK14 | Decoy | 0 | -7.07083 | -6.55 | -1.65 | -3.422823 | 177,240 |
NC(=O)N[C@@H](CC(=O)NCc1ccc(Cl)s1)c1ccccc1 | C25912299_decoy | MK14 | Decoy | 0 | -5.9632 | -5.6 | -1.46 | -3.529597 | 171,625 |
C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)C1=O | C09876795_decoy | MK14 | Decoy | 0 | -7.00563 | -5.75 | -3.74 | -4.545794 | 192,910 |
Cc1ccc(CCNC(=O)[C@H]2CN(C(=O)c3ccc(OC(F)(F)F)cc3)CC23CC[NH2+]CC3)cc1C | C39609211_decoy | CXCR4 | Decoy | 0 | -8.57613 | -7.57 | -1.96 | -6.82017 | 84,314 |
COc1ccc([C@@H]2CCC[NH+]2Cc2csc(-c3ccsc3)n2)c(OC)c1 | C32759688_decoy | MK14 | Decoy | 0 | -6.43793 | -4.27 | -1.01 | -2.979886 | 161,041 |
Cn1cc[nH+]c1CCNC(=O)N[C@H](Cc1ccccc1Cl)c1ccccc1 | C66233892_decoy | MK14 | Decoy | 0 | -8.78407 | -5.06 | -3.1 | -4.520016 | 169,565 |
O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl | CHEMBL119385_active | MK14 | Active | 1 | -9.7826 | -5.44 | -0.01 | -4.453966 | 157,259 |
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1sc2c(c1C(N)=O)CCC2 | C13137740_decoy | WEE1 | Decoy | 0 | -9.05257 | -8.32 | -1.07 | -11.683537 | 111,367 |
Cc1ccc(C)c(N2C(SCC(=O)N3CCC(C)CC3)=NN[C@H]2Cc2cc(=O)[nH]c(=O)[nH]2)c1 | C39361841_decoy | MK14 | Decoy | 0 | -6.70843 | -5.95 | -3.01 | -3.627469 | 182,109 |
COc1ccc(S(=O)(=O)N2CCC(C(=O)N(CC[NH+](C)C)c3nc4ccc(C)cc4s3)CC2)cc1 | C38847429_decoy | WEE1 | Decoy | 0 | -8.71843 | -9 | -4.13 | -7.899333 | 111,986 |
Cc1ccc(C(=O)NC(=S)/N=c2/[nH]c(-c3cccc([N+](=O)[O-])c3)cs2)cc1 | C09087979_decoy | MK14 | Decoy | 0 | -6.02821 | -5.6 | -3.78 | -3.334901 | 182,359 |
C=C1C=C(O)[C@@H](C(=O)O[C@H](C)C(=O)C2=c3ccccc3=[NH+]C2)NN1c1ccc(Cl)cc1 | C63399421_decoy | WEE1 | Decoy | 0 | -9.51623 | -5.75 | -1.81 | -6.084464 | 113,095 |
C#CCn1/c(=N\C(=O)c2cnccn2)sc2cc(OC)c(OC)cc21 | C38875987_decoy | MK14 | Decoy | 0 | -7.60076 | -4.25 | -0.66 | -3.258195 | 171,811 |
Cc1sc2nc(S[C@H](C)C(=O)NC(=O)NC(C)(C)C)n(C3CCCC3)c(=O)c2c1C | C12747267_decoy | WEE1 | Decoy | 0 | -7.51774 | -6.81 | -3.01 | -7.029178 | 113,566 |
COc1ccc(N2C(=O)[C@H]3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)C(C)(C)[C@H]3C2=O)cc1 | C18152749_decoy | MK14 | Decoy | 0 | -6.77183 | -4.95 | -2.39 | -4.306157 | 189,271 |
C=C1[C@@H](C)S[C@H]([C@H]2SC(=S)N(CC)C2=O)N1CC | C57304844_decoy | MK14 | Decoy | 0 | -8.22463 | -5.25 | -1.95 | -8.976231 | 171,561 |
COC(=O)[C@H]1[C@H](NC(C)=O)c2cc(NCCC(C)C)c[nH+]c2N1CCc1c[nH]c2ccccc12 | C39344711_decoy | MK14 | Decoy | 0 | -8.50492 | -7.53 | -3.11 | -5.116753 | 174,390 |
Brc1ccccc1-c1noc([C@@H]2NCCc3sccc32)n1 | C44593005_decoy | MK14 | Decoy | 0 | -8.13389 | -4.48 | -0.32 | -3.306967 | 171,703 |
[NH3+]C[C@]1(N2CCCC2)CCCOc2ccc(-c3ccccc3)cc21 | C62565259_decoy | MK14 | Decoy | 0 | -6.78816 | -8.17 | -0.47 | -9.106909 | 159,417 |
CCN1C(=O)/C(=C/c2ccc(OC)cc2)SC1=S | C01668536_decoy | MK14 | Decoy | 0 | -7.47796 | -6.43 | -0.44 | -6.321478 | 171,374 |
Cc1ccc(-n2nc(C(F)(F)F)c3cc(C(=O)NCC[NH3+])sc32)cc1 | C06770079_decoy | CXCR4 | Decoy | 0 | -8.10298 | -8.94 | -2.75 | -4.185465 | 84,489 |
C[C@H](Sc1nc(-c2ccccc2)c[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | C45915318_decoy | MK14 | Decoy | 0 | -7.7663 | -4.92 | -1.21 | -3.837715 | 180,206 |
CCC[C@@H]1CC[C@@H]([NH3+])[C@H](CN2CC[NH+](CC(C)C)CC2)C1 | C55081944_decoy | CXCR4 | Decoy | 0 | -9.64794 | -7.02 | -2.32 | -8.753922 | 83,111 |
CCc1cc([C@@H](C[NH3+])Cc2ccc(OC)c(Cl)c2)ccc1OC | C57762960_decoy | MK14 | Decoy | 0 | -9.15257 | -7.73 | -2.31 | -11.926782 | 165,866 |
CCC[NH+]1CCN([C@@H](c2ccc(Cl)s2)[C@H]([NH3+])CC)CC1 | C43251922_decoy | CXCR4 | Decoy | 0 | -9.36194 | -6.48 | -0.64 | -9.946215 | 82,970 |
Cc1ccc([C@H](C)NC(=O)Nc2cc(C(=O)NCC(F)(F)F)ccc2C)s1 | C54430854_decoy | WEE1 | Decoy | 0 | -6.93444 | -8.11 | -1.78 | -6.966935 | 113,433 |
CCCn1/c(=N/C(=O)CCC2=c3ccccc3=[NH+]C2)[nH]c2ccccc21 | C63791157_decoy | MK14 | Decoy | 0 | -8.5427 | -5.35 | -3.5 | -4.65915 | 166,009 |
CCCCCCN(C(=O)C1CCCCC1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)[C@H](C)c1ccccc1 | C36508389_decoy | MK14 | Decoy | 0 | -5.63029 | -4.4 | -4.97 | -2.61991 | 180,541 |
CC1CCN(S(=O)(=O)c2ccc(NCC[NH+]3CCN(c4ccccc4)CC3)c([N+](=O)[O-])c2)CC1 | C31576825_decoy | MK14 | Decoy | 0 | -9.23053 | -4.93 | -1.88 | -4.116182 | 164,102 |
Nc1c(C(=O)NCc2ccccc2Cl)nsc1C(=O)NCc1ccc2c(c1)OCO2 | C33171873_decoy | MK14 | Decoy | 0 | -7.5795 | -5.31 | -2.48 | -3.569511 | 190,687 |
COc1cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc(Br)c1OCc1cccc(C)c1 | C58890022_decoy | WEE1 | Decoy | 0 | -8.37624 | -8.83 | -3.11 | -8.437388 | 113,850 |
C[C@H]1CCCC[C@H]1NC(=O)CN1c2ccc(S(N)(=O)=O)cc2C[C@@H]1C | C08778226_decoy | MK14 | Decoy | 0 | -9.48238 | -4.88 | -1.9 | -4.020885 | 160,487 |
Cc1ccc(-c2cn(-c3ccc(C)cc3)/c(=N/C(=O)CN(CC[NH+](C)C)C(=O)c3ccccc3C)[nH]2)cc1 | C35694835_decoy | MK14 | Decoy | 0 | -7.66288 | -6.1 | -2.06 | -5.119556 | 162,455 |
O=C([O-])c1cc(I)ccc1NC(=O)[C@@H]1C[C@H](O)C[NH2+]1 | C62824495_decoy | MK14 | Decoy | 0 | -6.6826 | -6.3 | -0.37 | -6.157893 | 171,660 |
O=C(/C=C/c1ccc(-c2ccccc2)s1)NCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 | C39559549_decoy | MK14 | Decoy | 0 | -8.68272 | -5.49 | -2.05 | -4.965661 | 180,144 |
CC(C)CN(C(=O)COC(=O)COc1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C62572072_decoy | MK14 | Decoy | 0 | -6.72285 | -5.71 | -2.2 | -4.373446 | 166,470 |
CCC1=NN2C(=[NH2+])/C(=C/c3cc(Cl)c(OCCOc4ccc(OC)cc4)c(OC)c3)C(=O)N=C2S1 | C27549792_decoy | MK14 | Decoy | 0 | -8.3301 | -5.77 | -2.05 | -4.146427 | 181,559 |
O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)c3ccccc3)cc1N2 | C09434888_decoy | MK14 | Decoy | 0 | -5.96643 | -5.63 | -1.96 | -3.151606 | 187,676 |
C[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)NC(N)=O)o3)cc2C1 | C07130540_decoy | MK14 | Decoy | 0 | -8.77942 | -5.82 | -2.39 | -5.195325 | 166,479 |
C[C@H](CC[NH+](C)C)[NH2+]C[C@@H](O)COc1ccc(Cl)cc1 | C49557154_decoy | CXCR4 | Decoy | 0 | -8.11017 | -6.18 | -1.75 | -7.764309 | 83,157 |
CCS(=O)(=O)N1CCc2cc(C(=O)CN3C(=O)N[C@@](C)(c4ccc5c(c4)OCCO5)C3=O)ccc21 | C09314347_decoy | MK14 | Decoy | 0 | -8.24992 | -6.01 | -1.83 | -4.988767 | 192,978 |
CNC(=O)Nc1ccc(N[C@H]2CCCc3sccc32)cc1 | C61327823_decoy | WEE1 | Decoy | 0 | -8.09115 | -8.82 | -0.88 | -13.587802 | 112,794 |
CC(C)[C@H](C)NC(=O)COc1ccc(Br)cc1C[NH3+] | C49307217_decoy | CXCR4 | Decoy | 0 | -8.01262 | -6.77 | -0.84 | -8.063893 | 84,616 |
COc1ccc2c(c1)=C(CCNC(=O)[C@H]1Cc3ccccc3N1C(=O)c1ccccc1)C[NH+]=2 | C63660923_decoy | MK14 | Decoy | 0 | -5.45984 | -4.47 | -1.51 | -2.873152 | 179,707 |
C[C@H]1CCCC[NH+]1[C@@H](C)CNC(=O)C(=O)Nc1ccccc1N1CCCCC1 | C41644344_decoy | MK14 | Decoy | 0 | -5.93645 | -4.78 | -2.17 | -3.335438 | 191,044 |
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(C(F)(F)F)cc1 | C00752690_decoy | MK14 | Decoy | 0 | -6.55047 | -5.81 | -0.15 | -3.366759 | 170,774 |
NC(=O)CCN(Cc1ccccc1)C(=O)CS[C@H]1[NH+]=c2ccc(Cl)cc2=[NH+]1 | C63742976_decoy | MK14 | Decoy | 0 | -5.24075 | -4.99 | -2.4 | -3.815791 | 160,215 |
Cc1ccc(C)c(Cn2c(C(C)(C)O)nc3ccccc32)c1 | C08785937_decoy | MK14 | Decoy | 0 | -5.82986 | -4.91 | -0.8 | -2.783829 | 185,830 |
COCc1c(Br)c(C)n(CC(=O)N/N=C/c2ccc(O)cc2O)c(=O)c1C#N | C59639646_decoy | MK14 | Decoy | 0 | -8.76787 | -4.47 | -0.98 | -4.57399 | 181,811 |
C[C@@H](Oc1ccc2ccccc2c1)C(=O)N1CC(=O)Nc2ccccc21 | C12380343_decoy | MK14 | Decoy | 0 | -7.1736 | -9.18 | -1.23 | -10.499797 | 167,735 |
C[C@@H]1CCC2=NN(C(=O)c3cccc(Br)c3)[C@@](O)(C(F)(F)F)[C@@H]2C1 | C20034166_decoy | MK14 | Decoy | 0 | -6.49566 | -4.75 | -3.37 | -2.845168 | 158,891 |
C[NH+](C)CCN(Cc1ccccc1)C(=O)C[C@@H](c1ccccc1C(F)(F)F)c1c[nH]c2ccccc12 | C35556901_decoy | MK14 | Decoy | 0 | -6.32762 | -4.04 | -3.09 | -3.270739 | 164,548 |
O=S(=O)(CC[C@H]1CCCC[NH2+]1)N[C@H]1C[NH+]2CCC1CC2 | C37661896_decoy | CXCR4 | Decoy | 0 | -8.90298 | -6.29 | -1.06 | -7.814632 | 83,136 |
COC(=O)[C@H]1CN(Cc2nc3ccccc3c3ccccc23)c2ccccc2O1 | C09515094_decoy | MK14 | Decoy | 0 | -7.14985 | -5.72 | -2.35 | -3.451997 | 171,993 |
CC(C)[C@H]1CC[C@@H](C)C[C@H]1NS(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1 | C56053199_decoy | MK14 | Decoy | 0 | -7.40281 | -4.49 | -1.89 | -4.055131 | 178,799 |
COc1cc(C[NH2+]Cc2ccc(C)o2)ccc1OC[C@H](O)C[NH+](C)C(C)C | C12203372_decoy | CXCR4 | Decoy | 0 | -8.22471 | -6.87 | -3.37 | -3.807719 | 85,691 |
CN1CCCc2ccc(NC(=O)c3n[nH]c4c3C[C@H](C(C)(C)C)CC4)cc21 | C35316702_decoy | MK14 | Decoy | 0 | -8.9175 | -5.24 | -2.09 | -3.833843 | 186,917 |
CCN(C(=O)NCc1ccc(N2CCCC2)[nH+]c1)[C@H](C)Cc1ccc(OC)cc1 | C66976777_decoy | MK14 | Decoy | 0 | -7.25585 | -5.94 | -2.31 | -5.530273 | 187,821 |
CCc1cc(Br)cc(CC)c1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1 | C13855980_decoy | MK14 | Decoy | 0 | -7.25649 | -5.56 | -2.49 | -3.725011 | 179,602 |
O=C(CCCNc1ccc(Cl)cc1)N/N=C/c1cc(Cl)ccc1O | C59507690_decoy | MK14 | Decoy | 0 | -8.34267 | -4.95 | -1.18 | -4.279206 | 188,214 |
COc1cccc(CNC(=O)CSc2n[nH]c(N/N=C(\C)C34CC5CC(CC(C5)C3)C4)n2)c1OC | C59310684_decoy | WEE1 | Decoy | 0 | -10.4048 | -8.3 | -1.26 | -9.734206 | 113,898 |
O=C(NCc1ccccc1)Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)N2CCCC2)c1 | C00735867_decoy | WEE1 | Decoy | 0 | -8.56527 | -9.89 | -3.54 | -8.107438 | 114,977 |
CC(C)C[NH+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)c1ccccc1 | C35779094_decoy | MK14 | Decoy | 0 | -7.09415 | -6.66 | -3.13 | -5.253571 | 161,546 |
COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1OC(C)C | C20881986_decoy | MK14 | Decoy | 0 | -6.55447 | -4.51 | -2.7 | -3.067664 | 176,240 |
CC[C@H](C)c1ccc(OCC(=O)Nc2sc(C)c(C)c2C(N)=O)c(Br)c1 | C14831905_decoy | MK14 | Decoy | 0 | -9.08072 | -4.71 | -1.94 | -4.130627 | 177,236 |
CCn1cc(/C=N/Nc2nc(SCC(=O)Nc3nnc(SCc4ccccc4)s3)n[nH]2)cn1 | C59311996_decoy | MK14 | Decoy | 0 | -7.80921 | -5.3 | -3.25 | -3.710076 | 166,463 |
COc1ccccc1CCC(=O)N(CCC1=CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C12850950_decoy | MK14 | Decoy | 0 | -5.79732 | -4.53 | -2.76 | -3.069454 | 180,106 |
CC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(OCc3ccccc3)cc1)N2 | C14470294_decoy | MK14 | Decoy | 0 | -10.9545 | -5.95 | -3.19 | -6.315641 | 178,236 |
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@H]3[C@H](C)/C=C/[C@H](O)C2CC2)C[C@H](O)C[C@@H]1O | C33938185_decoy | MK14 | Decoy | 0 | -8.51703 | -7.31 | -2.01 | -6.142796 | 165,917 |
Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(NN=C4CCCCC4)n3)cc2)c(C)c1 | C20836425_decoy | MK14 | Decoy | 0 | -8.13504 | -6.19 | -3.53 | -4.499421 | 181,931 |
CCCC[C@@H](CC)CNC(=O)c1ccccc1N1C(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@@]2(C)C1=O | C63362462_decoy | MK14 | Decoy | 0 | -6.36535 | -5.72 | -3.71 | -4.50824 | 190,213 |
CC(C)[C@H](NC(=O)c1ccco1)C(=O)N[C@@H](C)c1ccc2[nH]c(=O)[nH]c2c1 | C58323273_decoy | MK14 | Decoy | 0 | -4.81668 | -4.76 | -2.15 | -2.679244 | 190,704 |
CCN(CC)C(=O)CSc1nc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c2c(C)c(C)sc2n1 | C34759772_decoy | MK14 | Decoy | 0 | -9.06515 | -4.27 | -4.25 | -4.718677 | 181,393 |
C#CCOc1ccccc1[C@H]1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1 | C59590028_decoy | MK14 | Decoy | 0 | -9.4141 | -5.6 | -3.49 | -4.582345 | 183,055 |
C[NH+](C)C1(CNC(=O)C(=O)Nc2ccc(C(=O)NC3CC3)cc2)CCCC1 | C48752580_decoy | WEE1 | Decoy | 0 | -8.5435 | -8.15 | -1.1 | -7.951187 | 117,022 |
CC(C)[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)c1nc2ccccc2[nH]1 | C07986166_decoy | MK14 | Decoy | 0 | -7.33574 | -8.28 | -2.27 | -7.248104 | 166,482 |
CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccc(Cl)s2)C2=c3ccccc3=[NH+]C2)cc1 | C63237283_decoy | MK14 | Decoy | 0 | -7.90352 | -4.66 | -4.73 | -3.63728 | 171,014 |
CC[NH+](CC)CCCn1c(S[C@H](C)C(=O)Nc2ccccc2C(C)C)nc2ccccc2c1=O | C21604915_decoy | MK14 | Decoy | 0 | -6.63865 | -4.15 | -3.96 | -3.470584 | 165,238 |
COc1ccc([C@@H]2C[C@H](C(=O)NCCC3=c4ccccc4=[NH+]C3)N=[NH+]2)c(OC)c1 | C63302950_decoy | CXCR4 | Decoy | 0 | -8.53906 | -7.41 | -0.77 | -7.33902 | 84,065 |
O=C(Nc1ccc(-c2nnc3n2CCCC3)cc1)c1cc(-c2ccco2)[nH]n1 | C66856611_decoy | WEE1 | Decoy | 0 | -8.12928 | -10.14 | -3.44 | -7.633524 | 112,295 |
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccncc2)n2nc(SCc3ccccc3F)nc2N1 | C09781233_decoy | WEE1 | Decoy | 0 | -8.27316 | -5.84 | -2.94 | -5.15551 | 115,895 |
COC(=O)c1ccc([C@@H]2c3c(-c4ccc(C)cc4)n[nH]c3C(=O)N2c2ccc(C(=O)[O-])cc2)cc1 | C09679120_decoy | WEE1 | Decoy | 0 | -9.13906 | -4.87 | -1.89 | -5.492745 | 116,622 |
Cc1cc(Br)c2c(c1)[C@H](O)C(C[NH+]1CCCC1)(C[NH+]1CCCC1)CO2 | C05541652_decoy | MK14 | Decoy | 0 | -7.05127 | -3.86 | -1.53 | -2.839753 | 160,423 |
Nc1ncc(S(=O)(=O)N[C@H]2CCCc3ccccc32)cn1 | C51634170_decoy | WEE1 | Decoy | 0 | -7.85039 | -7.99 | -1.78 | -10.698757 | 112,591 |
CCCCOc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1OC)N2 | C14546235_decoy | MK14 | Decoy | 0 | -8.88488 | -8.13 | -1.79 | -12.768189 | 185,244 |
COc1ccc([C@@H](C[NH2+]C[C@@H](O)COC(c2ccccc2)c2ccccc2)[NH+]2CCCC2)cc1 | C22786979_decoy | MK14 | Decoy | 0 | -7.78199 | -6.18 | -1.66 | -4.515306 | 167,349 |
O=c1c2c3c(sc2n(Cc2ccc(Cl)cc2)c(=O)n1-c1ccc(Cl)cc1)CCC3 | C02213602_decoy | MK14 | Decoy | 0 | -7.05879 | -4.81 | -1.34 | -2.977296 | 172,282 |
CCCN(CC(=O)Nc1ccccc1C)C(=O)CSc1nc(-c2ccc(Cl)cc2)n[nH]1 | C22156559_decoy | MK14 | Decoy | 0 | -7.78886 | -6.72 | -2.36 | -5.093072 | 191,494 |
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CC[NH+](Cc3ccccc3-c3ccco3)CC2)C1=O | C11972133_decoy | MK14 | Decoy | 0 | -7.57932 | -5.46 | -4.16 | -3.906726 | 175,831 |
Cc1ccc([C@H](CNS(=O)(=O)c2ccc(Br)cc2)[NH+]2CCOCC2)o1 | C10109476_decoy | MK14 | Decoy | 0 | -8.30874 | -6.5 | -3.74 | -4.896389 | 158,279 |
COc1cc([C@@H](C[NH3+])[NH+]2CCCC2)cc(Br)c1OC | C32089087_decoy | CXCR4 | Decoy | 0 | -9.16182 | -6.85 | -2.4 | -3.640652 | 84,998 |
C[C@H](C[NH2+]C[C@@H](O)COc1ccc(Cl)cc1Cl)[NH+](C)C | C44317124_decoy | CXCR4 | Decoy | 0 | -8.93397 | -5.94 | -1.25 | -8.449304 | 83,720 |
COc1ccc2c(c1)=C(CCNC(=O)C1CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC1)C[NH+]=2 | C63280739_decoy | MK14 | Decoy | 0 | -8.5635 | -7.3 | -2.38 | -6.662651 | 163,266 |
O=C(Nc1cccc(S(=O)(=O)NC2=[NH+]CCC2)c1)[C@@H](Sc1ccccc1)c1ccccc1 | C09245844_decoy | MK14 | Decoy | 0 | -9.48034 | -6.9 | -3.2 | -6.246613 | 178,973 |
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