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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
[NH3+]C[C@@H](CC(=O)[O-])c1ccc2c(c1)OCO2 | C57515469_decoy | CXCR4 | Decoy | 0 | -6.0026 | -6.7 | -1.56 | -2.920403 | 85,480 |
CCCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 | C43212221_decoy | MK14 | Decoy | 0 | -5.85514 | -5.48 | -2.74 | -4.243328 | 164,314 |
CCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C)c(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C | C35394266_decoy | WEE1 | Decoy | 0 | -9.03647 | -7.3 | -3.15 | -6.547293 | 111,588 |
CC(C)c1ccc(NC(=O)[C@@H]2C[C@H]3CCC[NH+]3[C@]23C(=O)Nc2ccccc23)cc1 | C06894662_decoy | MK14 | Decoy | 0 | -6.17606 | -4.93 | -1.06 | -2.773832 | 171,931 |
Cc1ccc([C@H](C)NS(=O)(=O)c2ccnc(NN)c2)cc1 | C49560642_decoy | WEE1 | Decoy | 0 | -6.64116 | -8.38 | -1.51 | -8.949087 | 112,489 |
Nn1c(SCC(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)nnc1-c1ccc(Cl)cc1Cl | C36855873_decoy | MK14 | Decoy | 0 | -9.40841 | -5.95 | -2.11 | -5.261784 | 159,252 |
OC1=N[C@H](/C=C/c2ccco2)Nc2sc3c(c21)CCCC3 | C03186543_decoy | MK14 | Decoy | 0 | -9.05562 | -7.87 | -1.43 | -6.561599 | 176,496 |
C=CCN1[C@@H](SCC2[NH+]=c3ccccc3=[NH+]2)NN[C@H]1c1ccc(Cl)cc1 | C63162958_decoy | MK14 | Decoy | 0 | -7.88472 | -4.63 | -2.66 | -4.531707 | 157,856 |
CN(c1cc(N)cc(S(N)(=O)=O)c1)C1CCCCCC1 | C37934297_decoy | WEE1 | Decoy | 0 | -8.18398 | -8.27 | -0.17 | -8.774527 | 115,563 |
Cc1cc(O)c(C[NH+]2CCN(c3ccc(F)cc3)CC2)c2c1C(=O)/C(=C/c1ccc3c(c1)OCO3)O2 | C41585565_decoy | MK14 | Decoy | 0 | -6.88263 | -5.46 | -2.35 | -3.370551 | 172,910 |
Fc1ccc(-c2n[nH]cc2C[NH2+][C@H](Cn2cccn2)c2ccccc2)c(F)c1 | C11936701_decoy | MK14 | Decoy | 0 | -5.95667 | -7.02 | -1.58 | -3.973844 | 169,627 |
O=C(NC1CCCCC1)[C@H](CCO)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3 | C00723944_decoy | WEE1 | Decoy | 0 | -10.7758 | -8.82 | -4.86 | -9.121458 | 116,908 |
N#CC1=C(N)OC2=c3ccccc3=[NH+]C(=O)[C@H]2[C@@H]1c1ccccc1C(F)(F)F | C39315451_decoy | MK14 | Decoy | 0 | -4.96716 | -5.32 | -1.97 | -2.48699 | 173,650 |
CC[C@H](C(=O)N(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccc(OC)cc1)C1CC1)c1ccccc1 | C16569302_decoy | MK14 | Decoy | 0 | -5.45805 | -5.86 | -2.9 | -4.764689 | 174,241 |
Cc1cc(C)c2c3c(sc2n1)[C@H](c1ccc(F)cc1)C(C#N)=C(N)O3 | C00659929_decoy | WEE1 | Decoy | 0 | -7.61246 | -8.17 | -0.12 | -5.915081 | 114,655 |
O=C([C@H]1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 | C64775297_decoy | WEE1 | Decoy | 0 | -7.93786 | -9.5 | -1.84 | -8.340877 | 115,103 |
Cc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N(CCC(C)C)[C@H](C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)[C@]34C=C[C@H]2O4)cc1C | C09777234_decoy | WEE1 | Decoy | 0 | -9.85116 | -9.29 | -3.94 | -8.078408 | 114,810 |
Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccccc3)nc3sc4c(c3c2=O)CC(C)(C)SC4)cc1 | C01836387_decoy | MK14 | Decoy | 0 | -7.41515 | -5.65 | -3.36 | -3.629407 | 179,577 |
Cc1c([N+](=O)[O-])ccc2c1N[C@@H](c1cccc(Cl)c1Cl)[C@H]1CC=C[C@H]21 | C14476925_decoy | MK14 | Decoy | 0 | -5.98149 | -0.86 | -1.88 | -1.512227 | 159,741 |
N#Cc1cccnc1N1CCN(C(=O)NNC(=O)CC2CCCCC2)CC1 | C67103703_decoy | MK14 | Decoy | 0 | -6.85272 | -5.77 | -2.78 | -5.109259 | 182,220 |
CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)nnc1-c1ccco1 | C12632150_decoy | MK14 | Decoy | 0 | -8.33893 | -7.18 | -2.79 | -5.643528 | 164,071 |
CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(CCc2ccccc2)c2nc3ccccc3nc12 | C08871072_decoy | MK14 | Decoy | 0 | -6.78468 | -5.42 | -3.6 | -3.610724 | 178,746 |
CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@H]2[C@H]2c3ccccc3C(=O)N21)C(C)C | C63383799_decoy | MK14 | Decoy | 0 | -5.73857 | -5.57 | -3.02 | -3.674655 | 168,304 |
CCCCOc1ccc(Br)cc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nnnn21 | C40923731_decoy | MK14 | Decoy | 0 | -6.85851 | -5.36 | -1.46 | -3.337196 | 184,511 |
COc1ccc(C)cc1NC(=O)CSc1nc2ccc(Cl)cc2c(=O)n1CC(C)C | C09091552_decoy | MK14 | Decoy | 0 | -6.96225 | -6.47 | -1.82 | -5.330229 | 166,230 |
C[C@H](OC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | C03357393_decoy | MK14 | Decoy | 0 | -7.49017 | -6.61 | -4.03 | -4.148414 | 184,922 |
Cc1ccc(F)c2c1N(C(=O)C(=O)NC[C@@H](O)c1ccc(F)c(F)c1)CCC2 | C66984620_decoy | MK14 | Decoy | 0 | -5.69462 | -6.39 | -3.54 | -3.376822 | 193,416 |
O=C(N/N=C/c1ccccc1O)[C@@H]1N=NC=C1I | C39699534_decoy | MK14 | Decoy | 0 | -7.45369 | -4.16 | -0.82 | -3.128404 | 192,748 |
COc1ccc(CC(=O)N[C@@H](C(=O)NC2[NH+]=c3ccccc3=[NH+]2)C(C)C)c(Cl)c1 | C65305792_decoy | CXCR4 | Decoy | 0 | -9.46192 | -8.36 | -3.74 | -4.37221 | 83,331 |
CC(C)[NH+](C)CC[NH2+]C[C@@H](O)c1ccc(S(C)(=O)=O)cc1 | C54112671_decoy | CXCR4 | Decoy | 0 | -7.4596 | -6.47 | -2.37 | -6.845643 | 84,770 |
CSC1=NC2=[NH+]C3=C([C@H](c4cccs4)Oc4ccccc43)[C@H](c3ccc(Br)cc3)N2N1 | C02253808_decoy | MK14 | Decoy | 0 | -7.70258 | -4.37 | -1.97 | -3.110574 | 191,793 |
CSc1ccc(Cl)c(C(=O)OCC(=O)C2=c3ccccc3=[NH+][C@@H]2C)c1 | C40033996_decoy | MK14 | Decoy | 0 | -8.06435 | -5.31 | -2.21 | -4.842933 | 161,050 |
COc1ccc2c(c1)=C(CC[NH2+]C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]31)C[NH+]=2 | C63463080_decoy | MK14 | Decoy | 0 | -7.57154 | -5.76 | -4.75 | -3.817271 | 167,700 |
CC[NH2+][C@@H](c1ccc2c(c1)NC(=O)CO2)c1ccc(Cl)s1 | C51171698_decoy | MK14 | Decoy | 0 | -6.47923 | -4.86 | -1.18 | -3.231531 | 159,099 |
Cc1ccccc1C[NH+]1CCC[C@H](C(=O)Nc2ccccc2SCc2ccc(Cl)cc2)C1 | C44917767_decoy | MK14 | Decoy | 0 | -9.0204 | -2.38 | -1.73 | -3.903949 | 166,963 |
Cc1n[nH]c2c1[C@H](c1cccc(OCc3c(F)cccc3Cl)c1)C(C#N)=C(N)O2 | C04997456_decoy | MK14 | Decoy | 0 | -6.81497 | -5.03 | -0.11 | -3.457802 | 176,923 |
C[C@@H](NC(=O)[C@H](C)[NH+]1CCC(C(=O)NC2CC2)CC1)c1cccc2ccccc12 | C55913213_decoy | MK14 | Decoy | 0 | -6.18931 | -6.69 | -2.29 | -3.715172 | 169,402 |
O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(F)c1)n1ncnc1N2 | C09332303_decoy | MK14 | Decoy | 0 | -6.53392 | -5.23 | -1.72 | -3.077778 | 174,159 |
O=C(NCCC1[NH+]=c2ccccc2=[NH+]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl | C63437610_decoy | CXCR4 | Decoy | 0 | -9.87341 | -7.97 | -1.05 | -7.208744 | 82,814 |
CC(C)Cn1c(N)c(C(=O)CSc2nnnn2-c2ccc(OC(F)(F)F)cc2)c(=O)[nH]c1=O | C10999279_decoy | MK14 | Decoy | 0 | -5.41277 | -5.14 | -2.46 | -3.866104 | 181,830 |
CC(=O)c1cc(C)ccc1OC(=O)[C@@]1(C)Cc2ccc(C)cc2C(=O)O1 | C11690116_decoy | MK14 | Decoy | 0 | -5.95159 | -4.88 | -2.14 | -2.663359 | 185,738 |
COc1ccc(C(=O)[C@@H](C)SC2[NH+]=c3cc(C)c(C)cc3=[NH+]2)cc1 | C63398383_decoy | CXCR4 | Decoy | 0 | -7.47097 | -8.1 | -2.58 | -3.558442 | 83,571 |
CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)Cc1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1 | C18244265_decoy | MK14 | Decoy | 0 | -5.59355 | -6.71 | -1.98 | -3.531063 | 167,485 |
O=C1OC(C23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1 | C05445049_decoy | MK14 | Decoy | 0 | -7.85491 | -8.28 | -0.44 | -13.067166 | 193,232 |
Cc1ccc(S(=O)(=O)Nc2ccc(Cc3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 | C00630751_decoy | MK14 | Decoy | 0 | -8.53213 | -6.09 | -3.34 | -4.421603 | 180,477 |
O=C(C[NH+]1CCC(C2=c3ccccc3=[NH+]C2)CC1)NCCC1=CCCCC1 | C64742264_decoy | MK14 | Decoy | 0 | -8.25877 | -4.04 | -1.34 | -3.672923 | 160,964 |
FC(F)SCc1ccc(C[NH2+]Cc2ccc(N3CCOCC3)cc2)o1 | C67222166_decoy | MK14 | Decoy | 0 | -9.35544 | -6.5 | -1.48 | -5.7756 | 173,518 |
Cc1ccc2c(c1)=[NH+][C@@H](SCc1noc(CCC(=O)N[C@@H]3S[C@H]4CCCCC4=C3C#N)n1)[NH+]=2 | C64604216_decoy | MK14 | Decoy | 0 | -7.45687 | -4.87 | -4.37 | -3.682741 | 167,420 |
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc3c(c1)OCO3)C2=O | C04515472_decoy | MK14 | Decoy | 0 | -7.30285 | -5.2 | -1.82 | -4.528563 | 182,173 |
CC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 | C09478767_decoy | MK14 | Decoy | 0 | -8.52564 | -4.2 | -2.63 | -3.735913 | 158,276 |
C[C@@H]1CNc2cc3c(cc2N1Cc1cccs1)OCO3 | C57924777_decoy | MK14 | Decoy | 0 | -7.85802 | -4.24 | -0.81 | -2.96128 | 170,661 |
COCc1nnc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)n1N | C20904912_decoy | MK14 | Decoy | 0 | -8.49373 | -6.19 | -3.04 | -4.825826 | 181,840 |
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(O)n(CCc2ccccc2)c(S)nc1=O | C09318516_decoy | MK14 | Decoy | 0 | -9.08156 | -5.3 | -3.29 | -4.216094 | 171,829 |
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)/C=C1\Sc2ccccc2NC1=O | C04931727_decoy | MK14 | Decoy | 0 | -7.77463 | -4.59 | -1.27 | -3.161328 | 159,022 |
CCC1CCC(NC(=O)c2ccoc2C)(/C(N)=N/O)CC1 | C40372723_decoy | WEE1 | Decoy | 0 | -7.24098 | -4.56 | -0.57 | -4.864955 | 112,473 |
CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2)C(=O)N1CC[NH2+][C@@H](C)C1 | C35860855_decoy | MK14 | Decoy | 0 | -6.84462 | -5.49 | -4.28 | -3.688619 | 172,893 |
C[C@@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(Br)s2)CC1)c1ccc(F)cc1 | C31581964_decoy | MK14 | Decoy | 0 | -9.45056 | -5.11 | -0.99 | -4.29408 | 192,389 |
COc1ccc(C(=O)c2sc(Nc3cc(C)ccc3C)c(S(=O)(=O)c3ccc(OC)cc3)c2N)cc1 | C33058463_decoy | WEE1 | Decoy | 0 | -9.17004 | -8.84 | -1.35 | -9.70046 | 115,332 |
CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccc(NC(=O)/C=C/c3ccccc3)c2)N2CCCSC2=[NH+]1 | C35745957_decoy | MK14 | Decoy | 0 | -7.69204 | -5.77 | -3.46 | -4.130994 | 160,799 |
CCOc1ccc(C(=O)N2CCC(C3[NH+]=c4ccccc4=[NH+]3)CC2)cc1 | C63206021_decoy | CXCR4 | Decoy | 0 | -8.14429 | -6.61 | -1.96 | -6.512862 | 84,168 |
CCCCNc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3 | C01805663_decoy | MK14 | Decoy | 0 | -9.59271 | -4.55 | -2.04 | -3.785453 | 189,875 |
C[C@H]1CCC[NH+]([C@@H](c2ccc(Br)cc2)c2sc3nc(-c4ccco4)nn3c2[O-])C1 | C22852069_decoy | MK14 | Decoy | 0 | -7.33721 | -6.75 | -5.51 | -3.982884 | 170,492 |
COc1cc(/C=N/NC(=O)Cc2cccs2)cc(Br)c1O | C01474986_decoy | MK14 | Decoy | 0 | -8.37632 | -4.6 | -2.79 | -3.982125 | 169,676 |
CCNC(=O)N1CCC2=c3cc(C)ccc3=[NH+][C@@H]2[C@@]12C(=O)N(C)c1ccccc12 | C63384786_decoy | MK14 | Decoy | 0 | -4.13943 | -7.16 | -2.45 | -3.015616 | 166,908 |
Cc1ccc(Sc2ncnc(Nc3cccc4[nH+]c(C)ccc34)c2N)cc1 | C40783453_decoy | MK14 | Decoy | 0 | -6.37473 | -8.69 | -3.86 | -4.485978 | 167,003 |
O=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CC[NH+](C[C@@H]1C=NN=C1c1ccc(F)cc1)CC2 | C39354725_decoy | WEE1 | Decoy | 0 | -8.98373 | -5.84 | -2.05 | -5.670126 | 116,177 |
CCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(CCC[NH+](CC)CC)[C@@H]3c1cccc(Br)c1 | C38727103_decoy | MK14 | Decoy | 0 | -9.61076 | -4.66 | -2.28 | -4.96956 | 172,853 |
CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N4CC[NH2+][C@H](C)C4)o3)cc2[C@@H]1c1cccc(F)c1 | C35863308_decoy | WEE1 | Decoy | 0 | -9.8562 | -8.3 | -3.01 | -7.651127 | 112,076 |
Cc1cc(NC(=O)[C@H]2CNc3ccccc3O2)ccc1Br | C19514806_decoy | WEE1 | Decoy | 0 | -7.90538 | -8.7 | -0.49 | -7.901896 | 114,664 |
Clc1ccc([C@H]2Oc3ccc(Cl)cc3C3=Nc4ncnn4[C@@H](c4cccs4)[C@@H]32)cc1 | C49937968_decoy | MK14 | Decoy | 0 | -7.66978 | -5.18 | -3.14 | -3.039036 | 174,807 |
Cc1c(C(=O)N2CCCCC2)sc2nc(Cc3ccccc3)[nH]c(=O)c12 | C17320449_decoy | MK14 | Decoy | 0 | -8.3229 | -5.07 | -1.84 | -3.970411 | 188,693 |
CC[C@@H]1NN[C@@H](NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(C)cc34)C2)S1 | C39147130_decoy | MK14 | Decoy | 0 | -8.02913 | -6.82 | -1.14 | -4.402099 | 180,143 |
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)[NH2+]C3(C)C)cc1 | C08881703_decoy | MK14 | Decoy | 0 | -8.70784 | -4.62 | -2.19 | -4.336775 | 180,773 |
Cc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(SCc4ccc([N+](=O)[O-])cc4)nc(=O)c32)s1 | C35532273_decoy | MK14 | Decoy | 0 | -7.50127 | -5.54 | -2.8 | -3.768165 | 181,614 |
CC[NH+](CC)[C@@H](CNC(=O)[C@H]1COc2ccccc2O1)c1ccccc1Cl | C22681748_decoy | CXCR4 | Decoy | 0 | -9.02952 | -7.41 | -1.66 | -7.213538 | 85,957 |
COc1ccc(O)c(/C=N/c2ccccc2I)c1 | C05286845_decoy | MK14 | Decoy | 0 | -8.64626 | -6.41 | -1.2 | -11.061515 | 157,983 |
COc1cc2c(cc1O)CCN1N[P@@](=O)(Cc3ccccc3)OC[C@H]21 | C39464076_decoy | MK14 | Decoy | 0 | -7.64756 | -5.61 | -1.15 | -3.806061 | 170,393 |
Cc1ccc(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)cc1 | C38560748_decoy | WEE1 | Decoy | 0 | -8.83759 | -8.85 | -4.3 | -6.327362 | 116,139 |
CCOC(=O)c1[nH]c(C)c(C(=O)C[C@]2(O)C(=O)N(CCc3ccccc3)c3ccc(Cl)cc32)c1C | C08923098_decoy | MK14 | Decoy | 0 | -6.41154 | -5.19 | -4.12 | -4.136446 | 180,027 |
Cc1cc(C)c(O)c(NC(=S)NC(=O)COc2ccc(Cl)cc2Cl)c1 | C05612758_decoy | MK14 | Decoy | 0 | -9.26112 | -2.47 | -1.79 | -4.596771 | 171,225 |
[NH3+][C@H]1C[C@@H]1NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl | C36264249_decoy | CXCR4 | Decoy | 0 | -8.42907 | -6.94 | -1.88 | -10.856081 | 84,593 |
C[C@@H]1CCC[C@H](NC(=O)NC(=O)CC(C)(C)CC(=O)[O-])C1 | C61827665_decoy | WEE1 | Decoy | 0 | -6.4852 | -5.46 | -3.44 | -4.137924 | 112,546 |
Cc1ccc(S(=O)(=O)Nc2c(C)cc(O)c(Cl)c2C)cc1 | C00245107_decoy | MK14 | Decoy | 0 | -7.72737 | -6.44 | -0.41 | -8.500812 | 187,436 |
Cc1cccc2c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)CC[C@@H]2O | C62553091_decoy | MK14 | Decoy | 0 | -5.95939 | -5.26 | -5.7 | -3.134463 | 188,768 |
O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)NC[C@]1(O)CCCc2ccccc21 | C66929955_decoy | MK14 | Decoy | 0 | -8.37806 | -6.85 | -1.77 | -5.275324 | 174,070 |
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NC(=S)N(Cc3ccccc3)Cc3ccccc3)cc2)C1 | C39970911_decoy | MK14 | Decoy | 0 | -9.12564 | -4.27 | -6.75 | -5.021461 | 179,615 |
CCC[C@@H](C)NC(=O)[C@@H](C)Oc1c(Cl)cc(Cl)cc1C[NH3+] | C35661875_decoy | MK14 | Decoy | 0 | -9.46186 | -6.17 | -1.7 | -11.406501 | 167,577 |
Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Nc3ccccc3)n2)cc1 | CHEMBL97550_active | MK14 | Active | 1 | -6.50329 | -5 | -0.16 | -2.851373 | 157,292 |
N#C/C(=C\c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1)C1[NH+]=c2ccccc2=[NH+]1 | C39703024_decoy | CXCR4 | Decoy | 0 | -9.8803 | -9.91 | -0.87 | -8.372341 | 83,560 |
CCc1cc(=O)oc2c(C)c(OC(=O)[C@H](CC3=c4ccccc4=[NH+]C3)NC(=O)OCc3ccccc3)ccc12 | C63350666_decoy | MK14 | Decoy | 0 | -6.43248 | -6.13 | -4.49 | -4.051241 | 162,670 |
O=C(NCc1ccc2c(c1)OCO2)NC[C@H]1CCN(c2ccc(F)c(F)c2)C1 | C60127466_decoy | MK14 | Decoy | 0 | -7.01515 | -5.64 | -1.68 | -3.643852 | 188,016 |
CCOc1ccc([C@@H]2[C@H]3N=C4C=CC=C[C@H]4[C@@H]3CC[NH+]2C[C@@H]2C=CN=N2)cc1 | C39515745_decoy | CXCR4 | Decoy | 0 | -8.36545 | -7.61 | -0.9 | -7.169333 | 85,804 |
C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1 | C45527470_decoy | MK14 | Decoy | 0 | -8.19642 | -4.89 | -1.67 | -3.685178 | 182,659 |
C[C@H]1NNC(=O)C2=C1[C@@H](C)O[C@H]2NC(=O)CS[C@@H]1N=C2CCCC[C@@H]2N1c1ccccc1 | C40001712_decoy | MK14 | Decoy | 0 | -8.30672 | -6.54 | -1.54 | -5.137009 | 163,518 |
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H]([NH+]3CC[C@@H](O)C3)C[C@@H](c3ccc(F)c(F)c3)N12 | C12603047_decoy | MK14 | Decoy | 0 | -8.64993 | -5.45 | -3.01 | -3.763965 | 176,835 |
Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)oc2ccc(F)cc12 | C40038330_decoy | WEE1 | Decoy | 0 | -9.47687 | -11.07 | -1.64 | -9.282492 | 116,344 |
O=C([C@H]1Cc2ccccc2CN1Cc1cc(Cl)ccc1O)N1CCCCCC1 | C35048246_decoy | MK14 | Decoy | 0 | -6.85288 | -4.94 | -0.52 | -4.158161 | 176,352 |
COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC1CCCCCC1)N(Cc1ccco1)C3=O | C21857903_decoy | MK14 | Decoy | 0 | -6.40379 | -5.94 | -3.14 | -3.65014 | 177,597 |
C[C@@H]1C[C@H](C)C[NH+](Cc2ccccc2CNC(=O)CNC(=O)/C=C/c2ccccc2)C1 | C59060797_decoy | MK14 | Decoy | 0 | -8.30643 | -5.82 | -1.71 | -6.057545 | 171,057 |
CCC/C=C/[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)N(Cc1ccco1)C(=O)c1cccc(O)c1O | C36500790_decoy | MK14 | Decoy | 0 | -5.78481 | -5.72 | -4.26 | -3.671213 | 185,000 |
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