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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1ccc([C@H]2c3c(oc4c(C)c(C)ccc4c3=O)C(=O)N2CCO)cc1 | C40062932_decoy | MK14 | Decoy | 0 | -6.87828 | -5.57 | -1.88 | -3.254443 | 174,102 |
O=C(Cc1cccs1)N[C@@H]1CCN(c2[nH+]c3ccccc3n2C2CCCC2)C1 | C34907197_decoy | MK14 | Decoy | 0 | -7.62462 | -4.79 | -1.62 | -3.601287 | 164,586 |
CC(C)NC(=O)[C@@H](N[C@@H](c1ccccc1)c1ccco1)c1ccccc1 | C56143506_decoy | MK14 | Decoy | 0 | -7.60806 | -4.69 | -2.26 | -3.770586 | 178,095 |
C=CCn1c(Cc2csc(NC(=O)C[C@@H]3Sc4ccc(Cl)cc4NC3=O)n2)n[nH]c1=S | C25682044_decoy | MK14 | Decoy | 0 | -8.07414 | -7.78 | -2.65 | -5.100398 | 163,498 |
CCOC(=O)c1c(NC(=O)c2cc(Br)c(Br)s2)sc2c1CCCC2 | C40947995_decoy | MK14 | Decoy | 0 | -10.6288 | -5.4 | -1.16 | -5.639148 | 160,363 |
O=C(CC1=c2ccccc2=[NH+]C1)Nc1c(-c2ccccc2)nc2sccn12 | C64343453_decoy | MK14 | Decoy | 0 | -3.74354 | -5.8 | -1.98 | -2.824237 | 166,011 |
COc1ccc(/N=C/c2cc(Br)c(O)c(Br)c2O)cc1Cl | C01433907_decoy | MK14 | Decoy | 0 | -9.40682 | -4.71 | -1.33 | -4.23527 | 170,818 |
CCCOc1ccccc1/C=C1\S/C(=N\c2ccc(C)cc2O)N(C)C1=O | C16936101_decoy | MK14 | Decoy | 0 | -5.04952 | -6.56 | -1.51 | -3.195538 | 190,840 |
COc1ccc(-c2cc3ccccc3n2C[C@@H](O)CNc2ccc(C(C)C)cc2)cc1 | C03442408_decoy | MK14 | Decoy | 0 | -6.65597 | -6.24 | -4.03 | -3.772865 | 177,922 |
COc1cccc2n[nH]/c(=N\C(=O)CCC(=O)NC3CCCCC3)n12 | C65314459_decoy | MK14 | Decoy | 0 | -7.20236 | -5.2 | -2.07 | -4.045526 | 182,213 |
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(Cl)c(Cl)c3)nc3sc4c(c3c2=O)CCCC4)cc1 | C01879246_decoy | MK14 | Decoy | 0 | -10.4317 | -6.23 | -4.8 | -5.775482 | 172,959 |
O=[N+]([O-])c1ccc([C@H]2Nc3ccc(OCc4ccccc4)cc3[C@@H]3C=CC[C@@H]23)cc1 | C20756843_decoy | MK14 | Decoy | 0 | -8.00633 | -5.6 | -2.05 | -4.060676 | 175,250 |
O=C(C[NH+]1CCN2c3ccccc3C[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)[C@@H]2C1)N1CCCC1 | C35554357_decoy | MK14 | Decoy | 0 | -7.17459 | -5.81 | -1.64 | -3.848652 | 166,799 |
CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CC[NH+](Cc3nc4ccccc4n3C)CC2)C1=O | C12246350_decoy | MK14 | Decoy | 0 | -8.34623 | -5.31 | -2.04 | -4.94776 | 164,532 |
CC1(C)CCCN1c1cc(C(=O)[O-])c2ccccc2[nH+]1 | C63073028_decoy | MK14 | Decoy | 0 | -7.2201 | -5.1 | -1.03 | -3.21772 | 170,664 |
CCN1C([NH-])=CC(=C2N=C(c3ccc(F)cc3)/C(=[NH+]/C(C)=O)S2)c2c1[nH+]c1c(C)cccn1c2=O | C26841482_decoy | WEE1 | Decoy | 0 | -8.17491 | -5.08 | -1.34 | -4.181674 | 111,663 |
CC(C)(C)NC(=O)N1CCC(CNC(=O)C(=O)Nc2cc3c4c(c2)CCC(=O)N4CCC3)CC1 | C49522772_decoy | MK14 | Decoy | 0 | -9.09752 | -6.03 | -3.8 | -4.666168 | 181,803 |
C#CCNC(=O)[C@@H](C)Oc1c(Cl)cc(Cl)cc1CC[NH3+] | C37722149_decoy | CXCR4 | Decoy | 0 | -8.39377 | -6.65 | -3.21 | -3.937761 | 84,551 |
CCCCc1[nH]c(Cl)c(CN2CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C2)[nH+]1 | C19502323_decoy | MK14 | Decoy | 0 | -8.7935 | -8.22 | -1.71 | -7.390231 | 165,339 |
C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CSc1nnc(-c2cccs2)n1N | C07979771_decoy | MK14 | Decoy | 0 | -8.01642 | -5.41 | -2.94 | -4.549692 | 163,576 |
Cc1ccc(NC(=O)c2c(F)cccc2F)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 | C36772532_decoy | WEE1 | Decoy | 0 | -9.60399 | -5.8 | -3.67 | -6.098209 | 116,038 |
CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4cc(C)cc(C)c4)ccc32)cc1OC | C38659615_decoy | MK14 | Decoy | 0 | -9.00081 | -6.6 | -2 | -5.361433 | 184,444 |
CC[C@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CC(C)C)CC2)C(=O)NCC[NH+](C)C | C34686348_decoy | MK14 | Decoy | 0 | -6.62333 | -4.67 | -3.13 | -3.633635 | 188,958 |
COc1ccc(Cl)cc1NCC(=O)N[C@H](C)c1ccc(F)cc1F | C24214742_decoy | MK14 | Decoy | 0 | -6.68499 | -5.02 | -3.09 | -4.373214 | 178,935 |
N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 | C59102288_decoy | WEE1 | Decoy | 0 | -7.29123 | -4.9 | -2.24 | -4.249363 | 114,693 |
CC[NH+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(C)cc1C)C[C@@H](O)COC(C)(C)C | C35778885_decoy | WEE1 | Decoy | 0 | -8.95168 | -6.31 | -3.14 | -6.828116 | 115,683 |
Cc1ccc(C2=Nc3ccccc3S[C@H]2C2[NH+]=c3ccccc3=[NH+]2)cc1 | C63674217_decoy | CXCR4 | Decoy | 0 | -8.31976 | -9.72 | -1.63 | -8.724989 | 83,580 |
C[C@@H](NC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cccc(S(N)(=O)=O)c1 | C08709147_decoy | MK14 | Decoy | 0 | -10.9745 | -6.07 | -5.15 | -6.140285 | 167,423 |
CC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C | C04026099_decoy | WEE1 | Decoy | 0 | -8.8821 | -5.23 | -2.01 | -3.704646 | 114,704 |
O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(-c2cc3ccccc3oc2=O)cc1 | C13946224_decoy | MK14 | Decoy | 0 | -9.53544 | 1.33 | -2.66 | -2.619708 | 186,030 |
CCCCCc1c(-c2ccc(Cl)cc2)c(C(N)=O)c(C)n1CCc1ccc(O)cc1 | C43225745_decoy | MK14 | Decoy | 0 | -6.49193 | -4.12 | -1.87 | -3.215931 | 172,114 |
Cc1ccc(/C(NCCc2cnc[nH]2)=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 | C25180445_decoy | MK14 | Decoy | 0 | -7.7944 | -5.2 | -1.49 | -3.663508 | 162,197 |
CCCCCCN(C(=O)[C@@H]1CCC(=O)N1)[C@@H](C(=O)NC(C)(C)C)c1cc2ccccc2c2ccccc12 | C36519244_decoy | MK14 | Decoy | 0 | -7.1061 | -5.51 | -3.4 | -3.944207 | 175,949 |
CCC[C@H](c1nnnn1C1CCCCC1)[NH+](Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1 | C13499639_decoy | MK14 | Decoy | 0 | -7.05131 | -5.97 | -2.43 | -3.786456 | 190,188 |
COc1ccc([C@@H](CN/C=C2/C=c3ccccc3=[NH+]C2=O)[NH+]2CCCC2)cc1 | C27061341_decoy | MK14 | Decoy | 0 | -6.51403 | -5.58 | -1.39 | -3.293585 | 167,977 |
COc1cc2c(cc1OC)C[NH+]([C@H]1CC(=O)N(c3ccc(-c4nc5ccc(C)cc5s4)cc3)C1=O)CC2 | C22609246_decoy | MK14 | Decoy | 0 | -10.3734 | -4.99 | -1.82 | -4.831778 | 192,783 |
CCOc1ccc(-c2c(C)sc3nc(C)nc(Nc4ccccc4O)c23)cc1 | C62040227_decoy | MK14 | Decoy | 0 | -5.65146 | -5.27 | -4.13 | -3.273025 | 186,468 |
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OCC(=O)NC(C)C)cc2)cc1 | C58880783_decoy | MK14 | Decoy | 0 | -7.02641 | -5.01 | -1.25 | -4.175738 | 192,055 |
O=C(NC[C@@H](c1ccco1)[NH+]1CCCCC1)C1CCN(C(=O)Nc2ccccc2)CC1 | C08132888_decoy | WEE1 | Decoy | 0 | -8.38824 | -6.04 | -2.24 | -6.185401 | 111,155 |
C[C@@H](NC(=O)CN1CCC[C@H]([NH3+])C1)c1ccc(Br)cc1 | C41029790_decoy | MK14 | Decoy | 0 | -7.11235 | -4.02 | -3.89 | -2.534011 | 160,261 |
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3coc4ccc(Cl)cc4c3=O)cc2)cc1 | C04231914_decoy | MK14 | Decoy | 0 | -8.93816 | -6.12 | -4.44 | -5.163235 | 188,024 |
COc1cccc(-n2c(=O)n(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)NC(=O)N3C)c3ccccc32)n1 | C36178015_decoy | MK14 | Decoy | 0 | -7.2628 | -7.67 | -3.32 | -4.494142 | 164,047 |
CCCC[NH+](CC(N)=O)[C@@H](c1ccccc1Br)[C@H]([NH3+])CC | C43093505_decoy | CXCR4 | Decoy | 0 | -7.87008 | -6.89 | -1.73 | -8.47934 | 82,859 |
COc1ccc(Br)cc1[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccc(OCC(C)C)cc1)C2 | C21218499_decoy | MK14 | Decoy | 0 | -8.56128 | -4.8 | -2.19 | -3.692826 | 173,044 |
C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2[C@@H]1c1cccc2ccccc12 | C54623139_decoy | MK14 | Decoy | 0 | -7.04039 | -5.25 | -3.05 | -4.478518 | 184,912 |
O=C1NC(=S)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)S1 | C13615146_decoy | MK14 | Decoy | 0 | -8.93033 | -4.59 | -0.89 | -3.422775 | 173,434 |
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1 | CHEMBL408070_active | MK14 | Active | 1 | -10.0732 | -6.26 | -2.03 | -5.347561 | 157,472 |
O=C(NC1CC[NH+](CC2CCCC2)CC1)N(Cc1cccc(O)c1)C1CC1 | C63407724_decoy | MK14 | Decoy | 0 | -8.62237 | -5.22 | -1.88 | -5.387291 | 169,556 |
N#C/C(=C\C1=c2ccccc2=[NH+]C1)C(=O)N[C@@H]1N=C[C@H](Cc2ccc(Cl)cc2Cl)S1 | C38925724_decoy | MK14 | Decoy | 0 | -9.22441 | -5.12 | -1.36 | -4.544151 | 170,846 |
Cc1ccccc1CCNC(=O)[C@H]1CN(C(=O)c2ccc(Cl)cc2)CC12CC[NH2+]CC2 | C39691113_decoy | MK14 | Decoy | 0 | -7.24094 | -5.31 | -2.71 | -3.585902 | 158,411 |
C[C@H]1c2cc3c(-c4ccc(F)cc4)coc3cc2OC(=O)[C@H]1CCC(=O)NCCc1c[nH]c[nH+]1 | C53627448_decoy1 | MK14 | Decoy | 0 | -8.88062 | -0.77 | null | -3.031027 | 176,918 |
NC(=O)c1cc(NC(=O)c2csc(-c3ccc([N+](=O)[O-])cc3)n2)ccc1F | C50312889_decoy | MK14 | Decoy | 0 | -7.13562 | -5.78 | -4.47 | -3.755681 | 162,951 |
O=C([O-])C1CCC(NC(=O)[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC23CC[NH2+]CC3)CC1 | C39657874_decoy | MK14 | Decoy | 0 | -8.95841 | -6.34 | -3.78 | -3.912973 | 179,206 |
CC[C@@]1(C)NC(=O)N(NC(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)C1=O | C45443364_decoy | MK14 | Decoy | 0 | -6.68166 | -5.52 | -4.04 | -3.495787 | 183,109 |
Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(C)c4)CC3)cc2C(=O)[O-])cc1 | C33006957_decoy | WEE1 | Decoy | 0 | -9.23602 | -8.86 | -3.38 | -7.744405 | 116,776 |
CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)[nH]n1 | CHEMBL62459_active | MK14 | Active | 1 | -8.02534 | -7.31 | -3.28 | -6.87492 | 157,663 |
C[C@@H](Cc1ccco1)NC(=O)C1CCN([C@@H]2[NH+]=c3ccc(Cl)cc3=[NH+]2)CC1 | C63695508_decoy | CXCR4 | Decoy | 0 | -9.29555 | -8.36 | -0.91 | -6.81205 | 85,565 |
O=C(C[C@H]1C(=O)Nc2ccccc2N1C(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1 | C27016435_decoy | MK14 | Decoy | 0 | -5.18556 | -6.39 | -1.46 | -4.138555 | 176,086 |
COC(=O)c1c(NC(=O)C[NH3+])sc(C)c1-c1ccc(C)cc1 | C31960043_decoy | CXCR4 | Decoy | 0 | -7.12087 | -7.25 | -1.28 | -7.347713 | 84,541 |
C[C@@H](Oc1cc(-c2cnc3ccccn23)sc1C(N)=O)c1ccc(C[NH2+]C2CCCC2)cc1Cl | C43072459_decoy | MK14 | Decoy | 0 | -9.9342 | -5.59 | -3.87 | -5.311476 | 183,390 |
Cc1sc2nc(SCC(=O)NC(=O)N[C@@H]3CCCC[C@H]3C)n(C(C)C)c(=O)c2c1C | C10876428_decoy | WEE1 | Decoy | 0 | -9.25575 | -7.76 | -3.34 | -6.943457 | 113,564 |
Cc1cccc(N2C(=O)/C(=C/c3ccccc3O)SC2=S)c1 | C09188471_decoy | MK14 | Decoy | 0 | -9.05916 | -8.5 | -1.62 | -7.227577 | 158,727 |
COc1ccc([C@@H](CNC(=O)CN2CC=C(c3ccc(O)cc3)CC2)c2c[nH]c3ccccc23)cc1 | C12809818_decoy | MK14 | Decoy | 0 | -8.03023 | -6.15 | -5.31 | -4.406932 | 160,768 |
CCCCCOc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4)ccc32)c1 | C40529985_decoy | MK14 | Decoy | 0 | -8.03894 | -6.76 | -1.78 | -5.252836 | 187,115 |
CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CCC1=c3ccccc3=[NH+]C1)C2 | C64002129_decoy | MK14 | Decoy | 0 | -7.60549 | -5.42 | -3.41 | -3.898111 | 167,710 |
Cc1cc(Br)cc(C)c1OCC(=O)N/N=C/c1ccc(I)o1 | C03151314_decoy | MK14 | Decoy | 0 | -8.59315 | -4.28 | -1.75 | -3.806206 | 180,281 |
C[C@@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@H](O)[C@@H]1O | C15205486_decoy | MK14 | Decoy | 0 | -5.48006 | -6.14 | -2.6 | -2.939009 | 171,181 |
O=CCn1oc(=O)c(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1 | CHEMBL196369_active | MK14 | Active | 1 | -5.09819 | -5.14 | -0.53 | -3.126184 | 157,674 |
CC1CC[NH+]([C@H](C)CNC(=O)NC[C@H]2COc3ccccc3O2)CC1 | C67507421_decoy | MK14 | Decoy | 0 | -7.16144 | -7.07 | -2.04 | -5.974946 | 168,417 |
Cc1ccc(C)c(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@H]2c2ccccc2)c1 | C21539310_decoy | MK14 | Decoy | 0 | -4.9911 | -5.23 | -3.9 | -2.667008 | 193,448 |
COc1ccc(C2(C[NH2+]C[C@H]3COc4ccccc4O3)CCCC2)cc1OC | C04811826_decoy | CXCR4 | Decoy | 0 | -9.00102 | -7.8 | -2.42 | -8.12337 | 85,939 |
Cc1ccc(/C=C2/Sc3ccccc3N(CC(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)C2=O)cc1 | C20181291_decoy | MK14 | Decoy | 0 | -7.30751 | -5.25 | -3.13 | -3.706643 | 164,934 |
CC[C@H](C)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccc(OC)cc23)C2(CC[NH2+]CC2)C1 | C39599059_decoy | MK14 | Decoy | 0 | -7.26135 | -6.67 | -3.57 | -4.226719 | 190,343 |
CCc1ccccc1NC(=O)C(=O)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2 | C05252892_decoy | MK14 | Decoy | 0 | -7.48912 | -5.56 | -1.81 | -4.587287 | 187,979 |
COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2nn(Cc3ccc(Cl)cc3)cc2Br)c1[O-] | C08780720_decoy | MK14 | Decoy | 0 | -8.31791 | -7.51 | -4.01 | -8.075214 | 186,174 |
C[NH+](Cn1nc(-c2sc3ccccc3c2Cl)n(-c2ccccc2)c1=S)C1CCCCC1 | C03231285_decoy | MK14 | Decoy | 0 | -9.09 | -5.22 | -2.26 | -4.711072 | 187,882 |
Cc1c([C@H](O)c2ccco2)cc2c(c1C)NC(=O)C2(C)C | C58100956_decoy | MK14 | Decoy | 0 | -4.99087 | -5.91 | -0.67 | -3.011098 | 176,514 |
C[C@@H]1C[C@H]1c1ccc(CN(C)C(=O)c2ccccc2NS(=O)(=O)c2ccc3c(c2)=[NH+]C(=O)[NH+]=3)o1 | C64202201_decoy | MK14 | Decoy | 0 | -4.70068 | -5.38 | -3.51 | -2.985319 | 163,218 |
Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C3=C([NH+]4CCOCC4)C(=Cc4ccccc4)CC3)c2)cc1 | C01188012_decoy | MK14 | Decoy | 0 | -7.0496 | -5.51 | -2.18 | -3.482711 | 157,937 |
CCC[NH+]1CCc2c(sc(NC(=O)Cc3ccc(C)cc3C)c2C(N)=O)C1 | C05267933_decoy | CXCR4 | Decoy | 0 | -9.32074 | -8.56 | -2.38 | -4.311293 | 84,239 |
N#CCc1ccc(Oc2nc3ccc(N)cc3s2)cc1 | C63104838_decoy | MK14 | Decoy | 0 | -7.92965 | -5.25 | -1.7 | -4.046682 | 176,520 |
CCC[C@H](C)NC(=O)[C@H](C)Nc1ccc(N2CCSCC2)cc1C | C51186233_decoy | MK14 | Decoy | 0 | -8.49325 | -4.02 | -1.24 | -2.992861 | 188,251 |
O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc2ccccc2c1 | C01644294_decoy | MK14 | Decoy | 0 | -8.0846 | -5.72 | -1.31 | -4.161826 | 188,225 |
Fc1ccc2c(CCNC(=S)Nc3cc(Cl)ccc3Oc3ccccc3)c[nH]c2c1 | C59273168_decoy | MK14 | Decoy | 0 | -5.79206 | -4.32 | -1.86 | -2.956427 | 191,370 |
Oc1ccccc1N1[C@@H](O)CCC[C@@]12CCC[C@H](O)C2 | C39521343_decoy | WEE1 | Decoy | 0 | -7.52942 | -6.99 | -5.62 | -3.085033 | 112,622 |
COc1ccc([C@H]2CN3C(=O)CN(Cc4c(F)cccc4Cl)C(=O)[C@]3(C)[C@H]3[NH+]=c4ccccc4=C23)cc1 | C63374338_decoy | MK14 | Decoy | 0 | -7.6702 | -6.23 | -1.83 | -4.352997 | 172,817 |
CC1(C)C=C2NN(c3ccccc3)[P@](=S)(OC3CCCCC3)C2=C([NH+]2CCCCC2)C1 | C03174800_decoy | MK14 | Decoy | 0 | -6.69737 | -4.64 | -3.32 | -3.032895 | 173,223 |
CN1CCC(O)(c2cn(-c3ccnc(NC4CCCC4)n3)c(-c3cccc(C(F)(F)F)c3)n2)CC1 | CHEMBL118258_active | MK14 | Active | 1 | -7.63956 | -6.36 | -0.46 | -4.167817 | 157,597 |
CC(C)(C)c1ccc(C2(C(=O)Oc3cccc(CC(N)=O)c3)CC2)cc1 | C61104540_decoy | MK14 | Decoy | 0 | -8.1217 | -7.58 | -1.53 | -7.541977 | 178,103 |
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(Cl)c2)sc2c1CC[C@@H](C)C2 | C04259838_decoy | WEE1 | Decoy | 0 | -10.0466 | -8.11 | -1.58 | -9.010916 | 111,704 |
CC[C@H](S[C@@H]1[NH+]=c2cccnc2=[NH+]1)C(=O)Nc1ccc(C(C)=O)cc1 | C63558243_decoy | CXCR4 | Decoy | 0 | -8.44656 | -7.07 | -0.72 | -7.728335 | 85,170 |
CC(C)c1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2c(F)cccc2Cl)cc1 | C38680618_decoy | MK14 | Decoy | 0 | -6.38245 | -7.21 | -1.5 | -3.899465 | 186,051 |
CC(C)Oc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(Br)c2)cc1 | C21233280_decoy | MK14 | Decoy | 0 | -8.0272 | -4.36 | -2.39 | -3.451081 | 175,598 |
CCC[NH+]1Cc2cccc(NC(=O)C(=O)NC[C@H](O)c3cccc(F)c3)c2C1 | C67556886_decoy | MK14 | Decoy | 0 | -8.54125 | -7.05 | -2.24 | -5.006758 | 169,971 |
Cc1ccc(-c2nc(CC(=O)Nc3nc(C[NH+]4CCC(C)CC4)cs3)cs2)cc1 | C22291843_decoy | MK14 | Decoy | 0 | -9.82478 | -5.3 | -2.11 | -4.730537 | 188,860 |
Cc1cc(C)c(C(=O)C(=O)N2CCCc3ccccc32)c(C)c1 | C49918594_decoy | MK14 | Decoy | 0 | -4.94546 | -4.72 | -1.18 | -2.442714 | 174,905 |
C[C@@H]1[C@@H](NC(=O)C2CC[NH+](Cc3c(-c4ccccc4)nc4ccccn34)CC2)C[C@H]2C[C@@H]1C2(C)C | C39198245_decoy | WEE1 | Decoy | 0 | -7.2293 | -9.53 | -3.52 | -7.84746 | 112,033 |
C=CCOC(=O)C1=C(C)NC2=C(C(=O)N[C@H](SCC=C)N2)[C@H]1c1ccc(C(C)C)cc1 | C24014082_decoy | MK14 | Decoy | 0 | -6.50011 | -3.86 | -5.77 | -3.104068 | 178,544 |
O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccc(-c2ccccc2)[nH]c1=O | C59250377_decoy | MK14 | Decoy | 0 | -8.14312 | -6.25 | -0.64 | -4.483282 | 165,570 |
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1 | C23741643_decoy | CXCR4 | Decoy | 0 | -10.929 | -8.64 | -3.64 | -5.215442 | 84,299 |
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