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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Br)cc1 | C12562703_decoy | MK14 | Decoy | 0 | -8.45433 | -5.78 | -2.79 | -5.073415 | 176,079 |
CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc2cn[nH]c12 | C32939447_decoy | MK14 | Decoy | 0 | -7.87064 | -6.08 | -1.82 | -5.482666 | 180,189 |
COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C([O-])C(=O)N2CCCO)cc(Br)c1O | C40053124_decoy | MK14 | Decoy | 0 | -6.78655 | -5.18 | -3.58 | -3.410324 | 179,112 |
COCCCN(C(=O)CSc1nc2ccccc2o1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C10963299_decoy | MK14 | Decoy | 0 | -7.30176 | -5.43 | -4.11 | -4.270882 | 166,426 |
CC[C@H](Oc1cccc(/C=C2\S/C(=N\c3ccc(C)cc3O)NC2=O)c1)C(=O)[O-] | C16937324_decoy | MK14 | Decoy | 0 | -7.36423 | -4.82 | -1.63 | -3.498583 | 186,270 |
N#Cc1ccsc1NC(=O)C[NH+]1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl | C26602991_decoy | MK14 | Decoy | 0 | -7.58213 | -5.08 | -1.11 | -4.349404 | 190,283 |
CC1CCC(NC(=O)[C@H](C)[NH+]2CCN(CC[NH+]3CCCC3)CC2)CC1 | C46062990_decoy | CXCR4 | Decoy | 0 | -8.15507 | -6.77 | -4.74 | -3.412875 | 85,857 |
C[C@H](Sc1nnc([C@@H](C)[NH+]2CCCCC2)n1-c1ccc(F)cc1)C(=O)NCCC1=CCCCC1 | C09953082_decoy | MK14 | Decoy | 0 | -7.51227 | -5.34 | -3.92 | -3.791966 | 162,773 |
N/C(=N/O)C1(NC(=O)c2ccc3c(c2)CCO3)CCCC1 | C50892606_decoy | WEE1 | Decoy | 0 | -7.24549 | -8.68 | -0.26 | -8.783126 | 115,584 |
CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1 | C02926098_decoy | MK14 | Decoy | 0 | -6.96558 | -6.41 | -1.26 | -3.797693 | 175,641 |
O=C(NCc1ccc(-n2ccnc2)cc1)[C@@H]1CCC[NH+](Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1 | C31055670_decoy | MK14 | Decoy | 0 | -8.92125 | -5.76 | -1.54 | -4.72804 | 179,834 |
O=C1N=C(NCCCO)[NH+]=C2c3ccccc3CC3(CCCC3)[C@H]12 | C63182556_decoy | MK14 | Decoy | 0 | -5.93955 | -4.87 | -0.78 | -2.904141 | 175,161 |
C[C@@H](C[NH2+][C@@H]1C(=O)Nc2cccc(Br)c21)C[NH+]1CCCC1 | C62077776_decoy | MK14 | Decoy | 0 | -6.57143 | -5.24 | -0.8 | -3.00239 | 162,051 |
Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2c1 | C19940608_decoy | MK14 | Decoy | 0 | -8.19713 | -5.94 | -0.73 | -3.999979 | 164,341 |
COc1ccc2cc([C@]3(C)NC(=O)N(C[NH+]4CCC[C@@H]4c4cccs4)C3=O)ccc2c1 | C08861544_decoy | MK14 | Decoy | 0 | -8.7394 | -5.43 | -3.6 | -5.113988 | 179,673 |
CCOc1cc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nnc(C)s2)ccc1O | C35485751_decoy | MK14 | Decoy | 0 | -7.21204 | -5.58 | -2.61 | -3.579731 | 189,194 |
Cc1ccc(N/C(=N\C(=O)c2ccc3c(c2)OCO3)NCCC2=c3ccccc3=[NH+]C2)cc1 | C65329918_decoy | MK14 | Decoy | 0 | -8.77871 | -6.67 | -4.27 | -4.737996 | 190,269 |
CCCNC(=O)NC(=O)CSc1ccc(Cl)cc1 | C05105846_decoy | CXCR4 | Decoy | 0 | -7.62109 | -7.14 | -1.18 | -10.425567 | 83,439 |
C/C(=N\[NH+]=C(/N)S[C@H]1CC(=O)N(c2ccccc2)C1=O)c1cccs1 | C13154799_decoy | WEE1 | Decoy | 0 | -8.10424 | -7.14 | -0.87 | -6.998899 | 112,234 |
COC(=O)C1=C(CSc2nnc(C3CC3)n2CCC(N)=O)N(C2CC2)C(=O)N[C@@H]1c1ccccc1 | C22977467_decoy | MK14 | Decoy | 0 | -5.8853 | -5.35 | -4.18 | -4.505184 | 164,395 |
C[C@@H]1C[C@@H](C2=NN=C(NC(C)(C)C)SC2)[C@H](C)N1c1ncn[nH]1 | C39443872_decoy | MK14 | Decoy | 0 | -7.21956 | -4.25 | -0.4 | -3.281468 | 182,295 |
C[C@@H]1CC[C@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@]12CC[C@](C)(CO)O2 | C04081366_decoy | WEE1 | Decoy | 0 | -8.27252 | -5.25 | -3.06 | -3.931451 | 112,757 |
COc1ccccc1[C@H]1[C@@H]2CCCC[C@@]2(O)CC[NH+]1CC(=O)Nc1ccc([N+](=O)[O-])cc1 | C13786648_decoy | MK14 | Decoy | 0 | -6.70928 | -6.09 | -3.85 | -3.831028 | 165,334 |
[NH3+][C@@H](c1ccc2c(c1)NC(=O)CO2)c1ccc(Br)s1 | C35382354_decoy | CXCR4 | Decoy | 0 | -8.51353 | -7.08 | -1.89 | -6.100724 | 84,592 |
C[C@@H](O)[C@@]1(O)CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C | C05276133_decoy | MK14 | Decoy | 0 | -7.58985 | -5.15 | -1.98 | -2.785706 | 172,325 |
C[C@H]1CCCCN1C(=O)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2 | C60388320_decoy | MK14 | Decoy | 0 | -5.74507 | -4.92 | -3.24 | -3.430984 | 174,210 |
Cc1ccc([C@@H](/[NH+]=C/c2ccccc2O)[C@@H](/N=C/c2ccccc2O)c2ccc(C)cc2)cc1 | C44670698_decoy | MK14 | Decoy | 0 | -6.56772 | -5.32 | -5.17 | -3.725455 | 170,957 |
COc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccc5c(c4)OCO5)c(=O)c32)cc(OC)c1OC | C02245934_decoy | WEE1 | Decoy | 0 | -9.16437 | -9.29 | -0.82 | -8.983787 | 114,214 |
CC[C@@H]([NH3+])[C@H](c1ccc(Cl)s1)N1CCC([NH+](C)C)CC1 | C43252856_decoy | MK14 | Decoy | 0 | -7.52294 | -5.4 | -0.85 | -2.976947 | 160,286 |
CCOC(=O)[C@@H]1[NH+]=c2ccc(OC)cc2=C1NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 | C39030333_decoy | MK14 | Decoy | 0 | -7.37086 | -6.8 | -1.72 | -4.340879 | 172,698 |
NC(=O)[C@H]1C[C@H]2CCCC[C@@H]2N1Cc1cc(F)ccc1[N+](=O)[O-] | C58420763_decoy | MK14 | Decoy | 0 | -5.67256 | -5.98 | -2.36 | -3.530854 | 187,068 |
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cc(Br)cc(Br)c1O | C03027411_decoy | WEE1 | Decoy | 0 | -8.06371 | -8.4 | -1.39 | -7.761941 | 114,098 |
COc1ccccc1CC[NH2+][C@H]1CCc2c(sc3ncn(C4Cc5ccccc5C4)c(=O)c23)C1 | C19608531_decoy | MK14 | Decoy | 0 | -7.22533 | -8.47 | -0.93 | -4.530429 | 172,689 |
CCN(CC)c1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ccccc3N2C(=O)C(F)(F)F)cc1 | C01254332_decoy | MK14 | Decoy | 0 | -5.9866 | -5.77 | -1.61 | -3.260955 | 179,541 |
Cc1ccc2nc(O)c(/C=N/NC(=O)c3ccccc3O)cc2c1 | C09291346_decoy | MK14 | Decoy | 0 | -8.77776 | -5.84 | -1.94 | -4.163946 | 165,130 |
CC1=C(C(=O)N2CCC(CC(=O)NCCC3=c4ccccc4=[NH+]C3)CC2)CN(c2ccccc2)N1 | C64518594_decoy | WEE1 | Decoy | 0 | -9.2255 | -7.45 | -4.27 | -6.862664 | 114,950 |
COc1ccc(Cl)cc1-c1nnc(S[C@H]2CCc3ccccc3N=C2O)n1C | C39979925_decoy | MK14 | Decoy | 0 | -8.77524 | -6.2 | -1.3 | -4.734953 | 189,912 |
C[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)[C@@H]3CCC[NH+](Cc4cccc5ccccc45)C3)cc2)C1 | C44855012_decoy | WEE1 | Decoy | 0 | -9.00071 | -10.07 | -3.47 | -9.965118 | 116,885 |
Cc1ccc(CN(C(=S)NC2CCCCCC2)C2CC(C)(C)[NH2+]C(C)(C)C2)o1 | C20407394_decoy | MK14 | Decoy | 0 | -5.60161 | -4.46 | -4.29 | -3.067598 | 167,094 |
O=C(/C=C/c1ccc2c(c1)OCO2)Nc1nc2c(s1)CCCC2 | C00473447_decoy | MK14 | Decoy | 0 | -8.09956 | -4.78 | -1.95 | -3.410597 | 177,473 |
Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCC(=O)NC(=O)[C@@H]1COc2ccccc2O1 | C02651755_decoy | MK14 | Decoy | 0 | -7.08303 | -8.25 | -1.68 | -4.886494 | 170,133 |
CCCC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl | C15636939_decoy | WEE1 | Decoy | 0 | -11.5507 | -7.52 | -1.17 | -9.285716 | 113,223 |
Cc1c(C(=O)NN(c2ccccc2)c2ccccc2)oc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1)CCC2 | C40814747_decoy | MK14 | Decoy | 0 | -7.28063 | -6.08 | -2.75 | -3.709065 | 181,060 |
Cc1c(Cl)cccc1Nc1nnc(SCC(=O)c2ccc3c(c2)NC(=O)CO3)s1 | C21737480_decoy | MK14 | Decoy | 0 | -7.542 | -5.67 | -1.58 | -3.993976 | 191,635 |
Cc1noc(C)c1COc1ccc(CC(=O)/N=c2/[nH]c(C[NH+]3C[C@H](C)C[C@H](C)C3)cs2)cc1 | C22293526_decoy | MK14 | Decoy | 0 | -7.59844 | -5.74 | -2.25 | -3.744419 | 180,762 |
COc1ccc2nc(NC(=O)CSc3nnc(CC(=O)Nc4ccc(C)cc4C)n3C)sc2c1 | C09328735_decoy | MK14 | Decoy | 0 | -8.08501 | -2.53 | -3.55 | -3.700487 | 182,876 |
COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)C[NH+]1C[C@]2(C)C[C@H]1CC(C)(C)C2 | C40200672_decoy | WEE1 | Decoy | 0 | -8.2229 | -8.79 | -1.88 | -9.516811 | 111,543 |
CC(C)C1=[NH+][C@@H](CCC(=O)N2CCC3=c4ccccc4=[NH+][C@H]3[C@@H]2C)ON1 | C64117533_decoy | CXCR4 | Decoy | 0 | -8.27929 | -9.07 | -1.94 | -4.034065 | 85,176 |
CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(CC)cc2)C3)cc1 | C21259895_decoy | MK14 | Decoy | 0 | -5.89937 | -4.44 | -3.05 | -2.790181 | 166,099 |
Cc1ccc(N2C(=O)[C@@H]([C@H]3NCCc4c3[nH]c3ccccc43)C(O)=N[C@H]2O)cc1Cl | C39007513_decoy | MK14 | Decoy | 0 | -7.38369 | -5.23 | -1.54 | -2.946353 | 174,048 |
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1cccs1 | C02411007_decoy | WEE1 | Decoy | 0 | -9.06302 | -5.77 | -1.56 | -5.140256 | 113,259 |
Cc1ccccc1C1=NO[C@@H](CN(Cc2ccccc2)C(=O)NC(C)(C)C)C1 | C06765184_decoy | MK14 | Decoy | 0 | -7.85642 | -4.86 | -3.25 | -3.788011 | 190,832 |
CCOc1ccc(CCNC(=O)[C@@H]2CN(C(=O)C3(C)CCCCC3)CC23CC[NH2+]CC3)cc1 | C39653830_decoy | MK14 | Decoy | 0 | -7.12707 | -5.06 | -4.47 | -2.916053 | 176,892 |
C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(N)c(F)cc1Cl | C40314043_decoy | MK14 | Decoy | 0 | -7.73047 | -4.08 | -1.66 | -2.923923 | 159,048 |
CC(C)c1nc(N2CCN(C(=O)[C@H](C)Cl)CC2)c2c3c(sc2n1)CCCC3 | C35849496_decoy | MK14 | Decoy | 0 | -6.76556 | -5.43 | -1.43 | -3.151416 | 192,157 |
CCOc1cccc2c(C)nc(Nc3nc(C)c(Cc4ccc(Br)cc4)c(=O)[nH]3)nc12 | C20797917_decoy | MK14 | Decoy | 0 | -7.33045 | -5.62 | -2.17 | -3.622701 | 162,532 |
C(=C1\CCC2=C1[N+](c1ccccc1)=C1/C(=C/c3ccccc3)CC[C@@H]1[C@@H]2c1ccccc1)\c1ccccc1 | C38638670_decoy | MK14 | Decoy | 0 | -6.82711 | -5.28 | -3.32 | -3.139713 | 172,492 |
O=C(Nc1nnc(C(F)F)s1)c1cc(-c2ccc(Cl)s2)on1 | C67551874_decoy | MK14 | Decoy | 0 | -7.89335 | -5.08 | -0.53 | -3.623124 | 188,421 |
CC(C)[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccccc1)C(=O)NC(N)=O | C08658395_decoy | MK14 | Decoy | 0 | -7.17478 | -6.37 | -1.69 | -4.922802 | 193,123 |
CC[C@@H](C)Cc1c(C)sc2nc(SCc3ccc(C(N)=O)cc3)[nH]c(=O)c12 | C14198493_decoy | MK14 | Decoy | 0 | -9.26683 | -6.73 | -4.26 | -7.550363 | 187,337 |
CC1=Nc2ccccc2NC2=C1C(=O)NC[C@H](c1ccc(Cl)cc1)C2 | C22607156_decoy | MK14 | Decoy | 0 | -8.71645 | -4.63 | -0.67 | -2.977934 | 187,517 |
COc1ccc([C@H]2CC(=O)c3c(-c4ccccc4)c[nH]c3C2)cc1OC | C18197856_decoy | MK14 | Decoy | 0 | -8.46446 | -4.62 | -2.02 | -3.498523 | 185,606 |
CCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1C)C(=O)CC | C04977578_decoy | MK14 | Decoy | 0 | -6.9256 | -4.11 | -3.57 | -3.324247 | 174,626 |
COC(=O)C1=C(C)Nc2nc(SCc3ccccc3)[nH]c(=O)c2[C@@H]1c1ccc(Br)cc1 | C32655248_decoy | MK14 | Decoy | 0 | -7.76004 | -6.24 | -2.88 | -4.596975 | 170,189 |
C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@@H](O)C(C)(C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCC1 | C38664691_decoy | WEE1 | Decoy | 0 | -9.50321 | -5.37 | -4.31 | -4.006558 | 115,238 |
Cc1nc(N)nc(N)c1-c1ccc(/C=C\C=C\c2ccccc2)cc1 | C16978524_decoy | MK14 | Decoy | 0 | -6.52154 | -5.91 | -1.46 | -3.246615 | 160,835 |
Nc1c(Nc2ccccc2Br)ncnc1N1CCN(c2ccccc2)CC1 | C40727027_decoy | MK14 | Decoy | 0 | -8.26776 | -4.79 | -1.09 | -3.692446 | 189,447 |
CC(C)CC1=C[C@@H]([C@H]2NN[C@H]3SC(COc4cccc5ccccc45)=NN23)N=N1 | C39952994_decoy | MK14 | Decoy | 0 | -6.77875 | -6.82 | -2.56 | -3.872697 | 191,668 |
COc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc(OC)c1OC | C02249244_decoy | MK14 | Decoy | 0 | -7.50487 | -4.68 | -1.29 | -4.006235 | 190,810 |
CC1(C)[C@@]2(C)CC[C@]1(C(=O)NNC(=O)c1ccc(Cl)cc1Cl)c1nc(C#N)c(C#N)nc12 | C39846415_decoy | MK14 | Decoy | 0 | -7.52472 | -2.89 | -0.81 | -2.886234 | 163,003 |
COc1cccc(NC(=S)N(CCC2=c3cc(Cl)ccc3=[NH+][C@@H]2C)Cc2ccco2)c1 | C63658925_decoy | MK14 | Decoy | 0 | -7.62535 | -5.02 | -2.84 | -3.843144 | 174,367 |
C[C@H]1CCc2sc(C(=O)NNC(=O)c3ccc(S(=O)(=O)N(C)C)o3)cc2C1 | C46642949_decoy | WEE1 | Decoy | 0 | -9.10238 | -9.21 | -1.22 | -8.092952 | 112,333 |
C[C@@H]([NH3+])[C@@H](c1ccc(Br)cc1)N1CC[C@H]([NH+]2CCCC2)C1 | C62977526_decoy | CXCR4 | Decoy | 0 | -8.85325 | -6.7 | -1.84 | -7.802514 | 85,082 |
C[C@]12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCCc1cccc2ccccc12 | C46697484_decoy | MK14 | Decoy | 0 | -6.47888 | -5.66 | -2.39 | -4.546649 | 174,959 |
COc1cc(C[NH2+]CC(C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl | C06883541_decoy | MK14 | Decoy | 0 | -9.44449 | -6.43 | -3.59 | -4.095172 | 167,232 |
C[C@@H](OC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H](c2ccccc2)C4)cc1)C(=O)c1ccccc1 | C35900194_decoy | MK14 | Decoy | 0 | -7.66685 | -4.87 | -3.78 | -3.580848 | 170,350 |
C[C@H](OC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)C(=O)NC(c1ccccc1)c1ccccc1 | C12763287_decoy | MK14 | Decoy | 0 | -8.45129 | -0.09 | -3.4 | -2.51442 | 164,335 |
CC1(C)[C@@H](N(O)C(=O)Nc2ccc(Cl)cc2)N(c2ccc(Cl)cc2)C(=O)N1CCC1=CCCCC1 | C01055072_decoy | MK14 | Decoy | 0 | -8.25441 | -4.86 | -1.58 | -3.725401 | 180,480 |
CC[C@@H](C)CNC(=O)[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC12CC[NH2+]CC2 | C39605758_decoy | MK14 | Decoy | 0 | -6.42212 | -4.47 | -3.92 | -3.402726 | 173,333 |
CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(Cl)cc3)CC2)N(CC)C(=O)N[C@@H]1c1ccsc1 | C36016759_decoy | MK14 | Decoy | 0 | -6.43868 | -5.89 | -1.47 | -3.617958 | 182,053 |
Oc1cccc(NCc2cc(Br)c3c(c2)OCO3)c1 | C37324663_decoy | MK14 | Decoy | 0 | -8.26821 | -5.56 | -0.17 | -4.402576 | 184,136 |
CC(C)OC(=O)CNC(=O)[C@H]1CN(C(=O)c2ccccc2C(F)(F)F)CC12CC[NH2+]CC2 | C39678649_decoy | MK14 | Decoy | 0 | -6.26772 | -4.81 | -4.65 | -3.803296 | 161,851 |
O=C1N=C(NC2CCCCC2)S/C1=C\c1c(Cl)nc2sccn12 | C08322955_decoy | MK14 | Decoy | 0 | -7.17596 | -5.71 | -0.56 | -3.318881 | 188,685 |
Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)NC[C@@H](c1ccco1)N1CCOCC1 | C19818998_decoy | MK14 | Decoy | 0 | -9.44459 | -5.33 | -3.4 | -4.458889 | 193,097 |
COc1ccc([C@@H]2C3=C([NH+]=C4N=C(SC)NN42)c2ccccc2O[C@@H]3c2ccccc2)cc1OC | C09345426_decoy | MK14 | Decoy | 0 | -7.76204 | -4.73 | -2.95 | -3.483419 | 170,542 |
Cc1cc2c(cc1C)=[NH+][C@@H](CSc1ccc(NC(=O)c3cccs3)cc1)C(=O)[NH+]=2 | C63751575_decoy | CXCR4 | Decoy | 0 | -9.92819 | -7.35 | -1.05 | -7.455014 | 83,530 |
O=C(CCNS(=O)(=O)c1ccc(Br)cc1)NC[C@H](c1ccccc1)[NH+]1CCCC1 | C16259339_decoy | MK14 | Decoy | 0 | -9.15247 | -6.71 | -2.86 | -5.132881 | 165,573 |
[NH3+]Cc1ccc([N+](=O)[O-])c(OCc2ccc(Br)s2)c1 | C50516403_decoy | MK14 | Decoy | 0 | -7.35957 | 12.54 | -4.21 | 1.367082 | 175,203 |
Cn1ncc(N2CCC([C@@H](O)c3ccc(Cl)cc3)CC2)c(Cl)c1=O | C67373913_decoy | MK14 | Decoy | 0 | -7.97616 | -5.18 | -0.95 | -3.763208 | 174,171 |
C[C@@H]1[C@@H]2CC[C@@H](C2)[C@@]1(C)O | C15119516_decoy | MK14 | Decoy | 0 | -5.7026 | -3.31 | -1.09 | -1.601775 | 170,230 |
C[C@H](C(=O)/[NH+]=C1\C=CC2=NC([O-])=NC2=C1)[NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | C39443467_decoy | MK14 | Decoy | 0 | -7.01012 | -6.27 | -2.62 | -3.905835 | 191,850 |
CCNC(=O)CN1CCN(C(=O)NC[C@H](C(C)C)[NH+]2CCC(C)CC2)CC1 | C46254418_decoy | MK14 | Decoy | 0 | -8.37368 | -4.25 | -1.82 | -3.151484 | 188,995 |
O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCN1CCOCC1 | CHEMBL510668_active | WEE1 | Active | 1 | -10.8004 | -12.15 | 0.52 | -22.075086 | 110,896 |
C=CCOC(=O)C1=C(C)NC(SCC(=O)Nc2cc(Cl)ccc2C)=C(C#N)[C@@H]1c1ccc(C)cc1 | C20131357_decoy | MK14 | Decoy | 0 | -6.7006 | -4.4 | -3.92 | -4.058631 | 180,630 |
Cc1cc(C)cc(NCc2ccc3[nH+]c(NC4CC[NH+](CCO)CC4)n(Cc4[nH+]c(C)ccc4[O-])c3c2)c1 | C29134258_decoy | MK14 | Decoy | 0 | -7.71587 | -6.65 | -2.79 | -4.35115 | 163,544 |
CCCOc1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1Br | C20926023_decoy | MK14 | Decoy | 0 | -8.39946 | -5.01 | -1.88 | -4.711532 | 166,039 |
COCCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1[C@H]1C=c2c(C)ccc(C)c2=[NH+]C1=O | C40010985_decoy | MK14 | Decoy | 0 | -5.74596 | -6.92 | -3.36 | -3.860334 | 188,612 |
CCc1ccc(NC(=O)CSc2nc([O-])c3c(n2)CC[NH+](Cc2ccc4c(c2)OCO4)C3)cc1 | C21810263_decoy | MK14 | Decoy | 0 | -6.80837 | -6.12 | -1.26 | -3.908306 | 188,091 |
CC(C)(C)c1ccc2cc(C(=O)NNC(=O)c3cc(Br)c[nH]3)[nH]c2c1 | C29063180_decoy | WEE1 | Decoy | 0 | -7.16915 | -9.42 | -1.1 | -7.531832 | 113,396 |
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(Br)cc1F)c1cccs1 | C03392455_decoy | MK14 | Decoy | 0 | -6.2631 | -5.19 | -1.89 | -3.371999 | 178,579 |
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