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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(N/N=C/C1=c2ccccc2=[NH+]C1)[C@@H]1C[C@H](c2ccc(-c3ccccc3)cc2)[NH+]=N1 | C39707961_decoy | CXCR4 | Decoy | 0 | -9.3973 | -10.53 | -4.66 | -10.257877 | 85,298 |
COc1ccc(OC)c(NC(=S)N(CCC2=c3cc(Cl)ccc3=[NH+][C@@H]2C)Cc2cccnc2)c1 | C63655272_decoy | MK14 | Decoy | 0 | -7.64049 | -6.03 | -3.57 | -4.909351 | 164,570 |
COc1cccc(C(=O)C2=C(c3ccc(OC(C)C)c(OC)c3)NO[C@@]23C(=O)Nc2ccccc23)c1 | C43732444_decoy | MK14 | Decoy | 0 | -6.9392 | -4.67 | -1.02 | -3.497856 | 191,165 |
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 | C02744805_decoy | MK14 | Decoy | 0 | -9.26078 | -5.24 | -1.79 | -4.964241 | 173,522 |
C#CCn1/c(=N/C(=O)C2CCC2)sc2cc3c(cc21)OCO3 | C38875933_decoy | MK14 | Decoy | 0 | -6.25776 | -3.83 | -0.97 | -2.72493 | 188,500 |
CCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(Cl)c(C)c1 | C14032329_decoy | MK14 | Decoy | 0 | -8.03776 | -7.21 | -2.04 | -5.200592 | 179,632 |
Nc1nnc(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)s1 | C12529390_decoy | MK14 | Decoy | 0 | -8.01835 | -6.2 | -2.34 | -4.424664 | 181,738 |
CC[C@H](C)SC1=NC(=O)[C@H]2C(=N1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(N(C)C)cc1 | C39361452_decoy | MK14 | Decoy | 0 | -6.79434 | -4.55 | -1.07 | -3.074471 | 174,761 |
Cc1ccc(-n2ncc(C(=O)Nc3ccc(Br)cc3F)c2C2CC[NH2+]CC2)cc1C | C20940882_decoy | WEE1 | Decoy | 0 | -8.96675 | -5.84 | -1.43 | -5.969413 | 111,467 |
Cc1cc(C)n(-c2nc(N(NC3CCCCC3)N(C)C)c3c4c(sc3n2)CCCC4)n1 | C34786440_decoy | MK14 | Decoy | 0 | -6.78944 | -4.75 | -2.33 | -3.279654 | 177,398 |
CC(C)(C)c1cc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)cc(C(C)(C)C)c1O | C28351864_decoy | MK14 | Decoy | 0 | -8.2395 | -5.15 | -2 | -3.965712 | 191,365 |
C[C@H]1CCc2c(sc3nc(CSc4nnc(-c5ccccc5)o4)[nH]c(=O)c23)C1 | C03301393_decoy | MK14 | Decoy | 0 | -9.3311 | -5.42 | -1.13 | -4.735259 | 167,851 |
CCCO[C@@H]1CCCN(c2ccc3scnc3c2N)C1 | C42421170_decoy | MK14 | Decoy | 0 | -7.54632 | -7.67 | -1.62 | -9.220421 | 184,145 |
C[C@@H]1[NH+]=c2ccc(C#N)cc2=C1CCNC(=O)[C@@H]1CN(C(=O)c2cccc(N(C)C)c2)CC12CC[NH2+]CC2 | C39674761_decoy | MK14 | Decoy | 0 | -8.66627 | -6.15 | -3.78 | -4.313424 | 163,540 |
CCc1ccc(Cl)c(CC)c1NC(=O)CSc1nc(C)nc(C)c1C#N | C25060500_decoy | MK14 | Decoy | 0 | -8.8667 | -7.24 | -2.92 | -7.814247 | 173,837 |
CCOC(=O)C1=C(CSc2nc3sc4c(c3c(=O)n2C2CCCC2)CCCC4)NC(=O)NC1 | C21259831_decoy | MK14 | Decoy | 0 | -8.09781 | -5.54 | -2.25 | -4.14608 | 188,089 |
CSc1nc2n(n1)C(N)=C(C#N)[C@@H](c1ccccc1)N2 | C06757815_decoy | WEE1 | Decoy | 0 | -7.92707 | -7.81 | -2.38 | -7.195635 | 112,587 |
Cc1nc(C2([NH2+]Cc3cccc4ccccc34)CCCCCC2)no1 | C63512102_decoy | MK14 | Decoy | 0 | -6.78672 | -6.82 | -1.7 | -3.780517 | 165,668 |
Cc1ccc([C@@H](C)NC(=O)COC(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1C | C24804820_decoy | MK14 | Decoy | 0 | -6.41655 | -5.54 | -2.73 | -3.460263 | 191,498 |
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)C)c(OCC)c2)cc1 | C21248496_decoy | MK14 | Decoy | 0 | -8.527 | -4.91 | -1.88 | -5.278007 | 180,888 |
Cc1cc[nH+]c(N[C@@H](c2cccnc2)c2cc(C)sc2NC(=O)c2ccco2)c1 | C38546994_decoy | WEE1 | Decoy | 0 | -9.56057 | -9.12 | -2.12 | -9.311711 | 113,019 |
CCN[C@@H](c1cc(Cl)cc(Cl)c1)c1nc2c(s1)CCC2 | C41192116_decoy | MK14 | Decoy | 0 | -7.93058 | -4.83 | -0.51 | -3.517168 | 171,103 |
O=S(=O)(NC1CCCCC1)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccc(Cl)cc1)N2 | C14464750_decoy | MK14 | Decoy | 0 | -7.34591 | -6.4 | -3.03 | -4.11957 | 169,185 |
COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c(Cl)c(Br)c1O | C01148530_decoy | WEE1 | Decoy | 0 | -7.08995 | -6.07 | -0.07 | -4.186773 | 111,322 |
CC(C)c1ccc(C[NH2+][C@@H]2CCCc3[nH]c(=O)ccc32)cc1 | C67504221_decoy | MK14 | Decoy | 0 | -5.86111 | -5.59 | -1.13 | -3.500091 | 159,920 |
CC[C@@H](C(=O)Nc1cccc(Cl)c1)n1c(N)nnc1SCc1ccccc1Cl | C40173129_decoy | MK14 | Decoy | 0 | -9.2585 | -5.45 | -3.46 | -6.209815 | 193,310 |
N#C/C(=C\[C@H]1C(=O)N2C=CC=CC2=N[C@H]1Oc1ccccc1Cl)C1[NH+]=c2ccccc2=[NH+]1 | C39747233_decoy | MK14 | Decoy | 0 | -6.39454 | -4.97 | -2.04 | -3.092159 | 158,151 |
CC1=C(C(=O)CN2C(=O)N[C@@H](CC3=c4ccccc4=[NH+]C3)C2=O)C[C@@H](C)N1c1ccc(F)cc1 | C63187715_decoy | MK14 | Decoy | 0 | -8.52067 | -8.59 | -1.7 | -6.602037 | 165,309 |
O=S(=O)(Oc1ccccc1)[C@H]1CCC[C@@]2(CCC[C@H](F)C2)N1Br | C39525708_decoy | MK14 | Decoy | 0 | -7.76938 | -4.99 | -1.51 | -3.23316 | 173,211 |
O=C(C[C@H]1C(=O)NCC[NH+]1CCCc1ccccc1)NCc1cn2c(n1)SCC2 | C11820088_decoy | MK14 | Decoy | 0 | -8.43278 | -5.07 | -2.7 | -4.068096 | 176,380 |
C[C@@H](NC(=O)Nc1cc(F)c(N(C)C)c(F)c1)c1cccc(S(N)(=O)=O)c1 | C56723099_decoy | MK14 | Decoy | 0 | -8.09396 | -6.46 | -2.49 | -4.232675 | 180,213 |
CCOc1ccc2nc(S[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)sc2c1 | C09583592_decoy | MK14 | Decoy | 0 | -9.35078 | -5.84 | -2.93 | -4.38786 | 190,028 |
O=C(/N=C(/NCCC1=c2ccccc2=[NH+]C1)Nc1cccc(F)c1)c1ccc2c(c1)OCO2 | C65329938_decoy | MK14 | Decoy | 0 | -8.32471 | -6.04 | -2.95 | -4.308088 | 190,270 |
Cc1cccc(N2C(SCC(=O)Nc3cc(C)ccc3C)=NN[C@H]2Cc2cc(=O)[nH]c(=O)[nH]2)c1 | C39361703_decoy | MK14 | Decoy | 0 | -6.40463 | -6.56 | -3.19 | -4.102196 | 184,105 |
O=C(c1cc(O)c(O)c(O)c1)N(/C(=N/c1ccccc1)c1ccccc1)c1ccccc1 | C33514886_decoy | MK14 | Decoy | 0 | -8.78461 | -5.79 | -2.29 | -5.119299 | 189,439 |
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cc(OC)c(OC)cc1Br | C00650061_decoy | MK14 | Decoy | 0 | -8.42202 | -4.1 | -1.26 | -3.685826 | 183,797 |
Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CCN(c3ccccc3F)CC2)c1 | C38621037_decoy | WEE1 | Decoy | 0 | -9.42551 | -9.57 | -3.64 | -8.433567 | 114,839 |
C[C@H](NS(=O)(=O)c1ccc([C@@H](C)[NH3+])cc1)c1ccc(Cl)s1 | C49147321_decoy | MK14 | Decoy | 0 | -9.15982 | -4.37 | -1.62 | -4.590199 | 160,252 |
CCSc1cccc(C(=O)/N=c2/sc3cc(S(N)(=O)=O)ccc3n2CCOC)c1 | C09294494_decoy | MK14 | Decoy | 0 | -9.62312 | -4.74 | -1.8 | -5.179594 | 178,476 |
Nc1ccccc1C(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1 | C00432217_decoy | MK14 | Decoy | 0 | -7.88247 | -5.25 | -0.48 | -3.865867 | 186,276 |
C[C@H]([NH3+])[C@H](c1ccccc1Br)N1CC[C@H]([NH+](C)C)C1 | C62964103_decoy | CXCR4 | Decoy | 0 | -7.88048 | -7.59 | -3.24 | -10.377661 | 83,078 |
Cc1ccc(S(=O)(=O)Nc2cc3c(cc2[C@H](O)c2ccc(Cl)cc2)OCCO3)cc1 | C04244677_decoy | MK14 | Decoy | 0 | -6.98862 | -6.74 | -4.5 | -3.622712 | 177,075 |
Cc1nn(-c2ccc(C(=O)OCCC(C)C)cc2)c2c1[C@@H](c1ccccc1F)C(C#N)=C(N)O2 | C16856677_decoy | MK14 | Decoy | 0 | -7.38831 | -5.37 | -4.59 | -4.241785 | 183,185 |
CC(=O)NNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 | C44453221_decoy | MK14 | Decoy | 0 | -9.54302 | -5.78 | -0.76 | -4.7031 | 181,802 |
C#CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1 | C19794414_decoy | MK14 | Decoy | 0 | -5.5919 | -6.21 | -1.46 | -3.182251 | 190,747 |
CCc1ccccc1NC(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCCCOC)CN2c1ccccc1 | C16613188_decoy | MK14 | Decoy | 0 | -7.40928 | -4.61 | -3.07 | -3.696995 | 182,892 |
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc(Cl)s1)Nc1ccccc1N2 | C00720501_decoy | MK14 | Decoy | 0 | -5.32328 | -4.74 | -1.07 | -2.514616 | 159,975 |
Cn1nc2nc(N3CCN(Cc4ccc(F)cc4)CC3)nc(-c3ccc(C(F)(F)F)cc3)c2c1N | C40386815_decoy | WEE1 | Decoy | 0 | -8.61655 | -9.83 | -2.06 | -7.921436 | 111,593 |
Cc1ccc(N2C(=O)c3cccc4c([N+](=O)[O-])ccc2c34)cc1 | C05340379_decoy | MK14 | Decoy | 0 | -6.34231 | -8.86 | -1.72 | -9.453314 | 188,512 |
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(C)cc2)c(O)c1 | C02073426_decoy | MK14 | Decoy | 0 | -8.52446 | -5.82 | -2.37 | -5.255689 | 180,473 |
CCN(C(=O)c1ccc2ccccc2c1)c1ccnc(N[C@@H](C)c2ccccc2)n1 | CHEMBL1092974_active | MK14 | Active | 1 | -8.55202 | -7.38 | -1.12 | -5.627078 | 157,718 |
CCOc1cccc([C@H]2CC(c3ccc(CC)cc3)=N[C@H](c3ccc(C)cc3C)[NH2+]2)c1O | C04729980_decoy | MK14 | Decoy | 0 | -7.49178 | -4.88 | -3.9 | -3.669247 | 164,722 |
O=C(NC12CC3CC(CC(C3)C1)C2)[C@@H]1CCCN1C(=O)NCc1ccccc1 | C04891911_decoy | WEE1 | Decoy | 0 | -7.45051 | -6.2 | -3.19 | -5.611825 | 116,657 |
N#CC1=C(N)N(Nc2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 | C02542333_decoy | MK14 | Decoy | 0 | -5.88769 | -5.23 | -0.88 | -2.990086 | 181,701 |
COC(=O)c1cccc2c1N[C@H](c1cccc([N+](=O)[O-])c1)[C@@H]1CC=C[C@@H]21 | C19892855_decoy | MK14 | Decoy | 0 | -5.95462 | -5.7 | -1.01 | -3.121191 | 188,388 |
Cc1ccc(Cn2c(C)c(/C=N\NC(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)C(C)C)c3ccccc32)cc1 | C09886467_decoy | MK14 | Decoy | 0 | -6.68251 | -5.21 | -4.13 | -3.601181 | 180,575 |
C[C@H]1C[C@H](Nc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(Cl)cc2)CC(C)(C)C1 | C02974922_decoy | MK14 | Decoy | 0 | -7.40043 | -0.46 | -5.28 | -2.06335 | 193,429 |
COc1ccc(OC)c(NC(=S)N(CCC2=c3ccccc3=[NH+][C@@H]2C)Cc2cccs2)c1 | C63440196_decoy | MK14 | Decoy | 0 | -8.39526 | -5.21 | -3.62 | -5.276377 | 174,362 |
CCOc1ccc(-c2n[nH]c3c2[C@H](/C(C)=C/c2ccco2)C(C#N)=C(N)O3)cc1 | C04897872_decoy | MK14 | Decoy | 0 | -5.1887 | -4.8 | -0.27 | -2.887272 | 190,014 |
C[C@H]1CCc2c(sc3nc([C@@H](C)[NH+]4CCN(CC(=O)NC(C)(C)C)CC4)[nH]c(=O)c23)C1 | C24072233_decoy | MK14 | Decoy | 0 | -9.86806 | -6.47 | -2.04 | -5.940749 | 163,428 |
C[C@@H](NC(=O)C1(O)CCCC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F | C40974806_decoy | MK14 | Decoy | 0 | -7.55226 | -7.09 | -0.96 | -4.359536 | 163,005 |
CCCOc1ccc([C@H](C[NH3+])N2CC[NH+](C)CC2)cc1OC | C32068909_decoy | CXCR4 | Decoy | 0 | -7.8991 | -6.73 | -2.41 | -8.174548 | 83,133 |
Cc1nnc(NCc2ccc(Br)cc2)c(C(N)=S)c1C | C48456481_decoy | MK14 | Decoy | 0 | -7.47995 | -4.58 | -1.29 | -3.385784 | 159,456 |
COC(=O)c1ccc([C@@H]2[NH2+][C@](Cc3ccc4ccccc4c3)(C(=O)[O-])[C@@H]3C(=O)N(CCO)C(=O)[C@H]32)cc1 | C34367680_decoy | MK14 | Decoy | 0 | -6.62215 | -5.98 | -1.42 | -3.866253 | 191,986 |
CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)CN3CCCC3=O)c2)n1 | CHEMBL1209407_active | MK14 | Active | 1 | -6.53058 | -4.88 | -3.56 | -3.69499 | 157,721 |
CCc1cc2c3c(c1)[C@@](C)(c1ccccc1)CC(C)(C)N3C(=O)[C@]21C(C#N)=C(N)OC2=C1C(=O)CCC2 | C02231259_decoy | MK14 | Decoy | 0 | -6.71503 | -5.52 | -3 | -2.809181 | 172,726 |
C[C@H](c1nnc(SCc2cc(=O)oc3ccc4ccccc4c23)n1-c1ccc(Cl)cc1)[NH+](C)C | C03376286_decoy | MK14 | Decoy | 0 | -4.94809 | -5.51 | -1.44 | -3.220613 | 191,725 |
O=C(c1cncc(Br)c1)N1CCC(C2[NH+]=c3ccccc3=[NH+]2)CC1 | C63767657_decoy | CXCR4 | Decoy | 0 | -8.82545 | -7.94 | -1.75 | -3.518358 | 83,628 |
O=C(CCCc1c(-c2ccccn2)[nH]c2ccccc12)Nc1ccccc1Sc1ccccc1 | C39846603_decoy | MK14 | Decoy | 0 | -6.68339 | -3.94 | -4.31 | -3.141806 | 164,802 |
COCCOC(=O)C1=C(N)OC2=C(C(=O)Cc3ccccc32)[C@@]12C(=O)Nc1ccc(Br)cc12 | C12656631_decoy | MK14 | Decoy | 0 | -5.99361 | -5.4 | -1.16 | -3.295435 | 191,976 |
COc1ccc(-c2nc(CSc3nc(C(F)(F)F)cc(=O)[nH]3)c(C)o2)cc1OC | C45924914_decoy | MK14 | Decoy | 0 | -8.20379 | -7.27 | -2.85 | -6.653052 | 191,565 |
FC(F)Oc1ccc(Br)cc1[C@H]1C[C@@H](c2ccc(Br)cc2)N=C2N=CNN21 | C02919565_decoy | MK14 | Decoy | 0 | -9.33828 | -4.78 | -1.13 | -3.925139 | 173,060 |
C[C@H]1CCC[NH+](Cc2ccccc2CNC(=O)COc2ccc(C(N)=O)cc2)C1 | C48311948_decoy | MK14 | Decoy | 0 | -7.28291 | -5.12 | -4.13 | -4.574453 | 159,592 |
CCOc1cccn2c(CC[NH3+])c(-c3ccc(F)cc3)nc12 | C36222966_decoy | CXCR4 | Decoy | 0 | -7.31112 | -8.2 | -0.75 | -8.479725 | 85,401 |
CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(C2=c3ccccc3=[NH+]C2)cs1 | C63806853_decoy | WEE1 | Decoy | 0 | -9.68062 | -9.41 | -3.6 | -8.562118 | 111,048 |
CN1C(=O)/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3Cl)cc2)SC1=S | C09310278_decoy | MK14 | Decoy | 0 | -8.43277 | -7.61 | -1.52 | -11.37115 | 179,388 |
COc1ccc(CN2C(=O)/C(=C/c3c(NC[C@H]4CCCO4)nc4ccccn4c3=O)SC2=S)cc1 | C02328994_decoy | MK14 | Decoy | 0 | -8.82817 | -6.87 | -3.77 | -5.847607 | 164,231 |
NC(=O)CC1CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1 | C42252710_decoy | MK14 | Decoy | 0 | -4.59956 | -4.37 | -2.04 | -2.510548 | 191,099 |
CCOC(=O)c1c(C)[nH]c(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)c1C | C19328047_decoy | WEE1 | Decoy | 0 | -9.7134 | -7.18 | -0.6 | -10.322266 | 113,359 |
Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H](C)c2ccc(N3CCCCC3)cc2)c2ccc(Cl)cc2)cc1 | C22320805_decoy | MK14 | Decoy | 0 | -7.85719 | -6.73 | -3.19 | -4.254423 | 184,890 |
COCC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)Nc1ccccc1 | C03841107_decoy | MK14 | Decoy | 0 | -8.07556 | -5.28 | -3.17 | -4.798835 | 190,633 |
c1ccc(-c2ccc(-c3n[nH]cc3C[NH2+][C@H](Cn3cccn3)c3ccccc3)cc2)cc1 | C12300124_decoy | MK14 | Decoy | 0 | -8.5086 | -5.92 | -1.35 | -5.746225 | 168,783 |
CC[C@@H](C)NC(=O)c1ccccc1N1C(=O)[C@@H]2CC3=c4ccccc4=[NH+][C@@H]3[C@H](c3ccc(C)cc3)N2C1=O | C63375442_decoy | MK14 | Decoy | 0 | -5.18458 | -5.87 | -2.98 | -3.178519 | 162,713 |
O=C1N(CC2CCCCC2)CCC[C@]1(O)C[NH2+]Cc1n[nH]c(-c2ccccc2)n1 | C15062075_decoy | MK14 | Decoy | 0 | -6.2901 | -6.68 | -3.22 | -3.910278 | 190,330 |
CC[NH+]1CCC[C@@H]1CNC(=O)CCC1CC[NH+](CC2=Cc3cccc(OC)c3OC2)CC1 | C11933804_decoy | MK14 | Decoy | 0 | -9.48359 | -5.03 | -4 | -4.774115 | 161,676 |
CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)c1ccc2c(c1)OCCCO2 | C18350624_decoy | MK14 | Decoy | 0 | -6.14958 | 3.17 | -3.83 | -0.956311 | 182,639 |
Cc1ccc2c(Nc3ncnc(Nc4nc(C)c(C)s4)c3N)cccc2[nH+]1 | C40783161_decoy | MK14 | Decoy | 0 | -8.07812 | -7.31 | -1.29 | -6.693932 | 165,410 |
C[NH+](Cc1ccc(Cl)cc1)[C@@H](C[NH3+])c1cc(Br)c(Br)o1 | C50362047_decoy | CXCR4 | Decoy | 0 | -9.89705 | -7.04 | -2.09 | -11.451274 | 82,748 |
O=C1CCCN1CCCN(Cc1cc2cc3c(cc2[nH+]c1N1CCOCC1)CCC3)C(=O)c1cncs1 | C12243963_decoy | MK14 | Decoy | 0 | -9.02793 | -5.39 | -5.15 | -4.242095 | 181,425 |
Nc1cc(=O)[nH]c(SCC(=O)NCCc2ccc(Cl)cc2Cl)n1 | C12619845_decoy | MK14 | Decoy | 0 | -9.0056 | -6.36 | -0.58 | -5.932648 | 174,032 |
O=C(N[C@H](Cc1cccc2nccnc12)C(=O)[O-])OCC1c2ccccc2-c2ccccc21 | C44321960_decoy | MK14 | Decoy | 0 | -6.89338 | -4.49 | -2.34 | -4.173969 | 177,867 |
CC(C)c1ccccc1Oc1c(C(F)(F)F)oc2c(C[NH+]3CCC[C@H](C)C3)c(O)ccc2c1=O | C08788716_decoy | MK14 | Decoy | 0 | -6.97321 | -5.34 | -1.81 | -3.647414 | 187,873 |
C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N(C)C)c(N)c1 | C20262885_decoy | MK14 | Decoy | 0 | -7.74475 | -5.93 | -1.22 | -4.018132 | 171,578 |
CC[C@@](C)(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CC1=c2ccccc2=[NH+]C1 | C63617071_decoy | MK14 | Decoy | 0 | -5.86838 | -4.68 | -3.54 | -4.259788 | 174,365 |
COc1ccc([C@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2Cc2[nH]cc[nH+]2)c(F)c1 | C64031791_decoy | CXCR4 | Decoy | 0 | -8.91918 | -7.16 | -2.1 | -7.706581 | 85,274 |
Cc1ccc(C(=O)Nc2ccc(N3CCC([NH+]4CCC([C@@H](O)c5ccccc5)CC4)CC3)cc2)c(C)c1 | C12453581_decoy | WEE1 | Decoy | 0 | -9.32601 | -10.3 | -2.49 | -7.794262 | 111,458 |
Cc1nc2cc(N[C@@H](C)C(=O)Nc3sccc3C(N)=O)ccc2o1 | C12810956_decoy | MK14 | Decoy | 0 | -7.11432 | -6.07 | -3.64 | -4.949486 | 182,428 |
CC[NH+]1CCC(NC(=O)C[NH+](Cc2ccc([C@H]3C[C@@H]3C)o2)C2CC2)CC1 | C30970268_decoy | MK14 | Decoy | 0 | -8.13183 | -4.14 | -2.68 | -3.054999 | 160,528 |
C[C@H]1c2c(NCCC3=c4ccccc4=[NH+]C3)ncnc2S[C@H]1C(=O)N[C@@H]1CCOC(C)(C)C1 | C64002344_decoy | WEE1 | Decoy | 0 | -10.3918 | -9.69 | -1.23 | -10.638889 | 111,195 |
O=C(/C=C/c1cccs1)NC(=S)NNC(=O)COc1ccc(Cl)cc1 | C06527083_decoy | MK14 | Decoy | 0 | -7.21554 | -6.39 | -2.97 | -4.103946 | 159,635 |
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