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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC(C)c1ccc2c(c1)CCCN2C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1 | C40090488_decoy | MK14 | Decoy | 0 | -7.71128 | -5.41 | -1.65 | -4.110578 | 175,005 |
CCc1cccc2c1=[NH+]CC=2C(=O)CS[C@@H]1Nc2cc(Cl)ccc2C(=O)N1CCC(=O)[O-] | C39709394_decoy | MK14 | Decoy | 0 | -6.78829 | -4.79 | -1.46 | -4.233682 | 179,262 |
O=C1NC(=S)S/C1=C/c1ccc(-c2ccc(F)c(Cl)c2)o1 | C02307391_decoy | MK14 | Decoy | 0 | -7.88672 | -4.61 | -0.56 | -3.331102 | 158,722 |
CC[C@@H]([NH3+])[C@H](Sc1nnc2ccccn12)c1cc(Br)cs1 | C61406054_decoy | MK14 | Decoy | 0 | -7.58021 | -7.11 | -1.13 | -9.746524 | 158,511 |
CCOc1cc2c(cc1[C@@H]1SCC(=O)Nc3c1cnn3C)O[C@H](C)C2 | C49547702_decoy | MK14 | Decoy | 0 | -7.09303 | -0.55 | -0.57 | -1.85084 | 171,304 |
CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1cccc2ccccc12 | C12275740_decoy | MK14 | Decoy | 0 | -9.62877 | -7.07 | -2.17 | -5.594043 | 193,519 |
[H]/N=C1C(=C\c2ccc(-c3ccccc3Cl)o2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1 | C20207572_decoy | MK14 | Decoy | 0 | -9.15012 | -5.25 | -0.48 | -4.435633 | 163,911 |
N#CCC(=O)N/N=C/c1ccc(OCc2cccc3ccccc23)c(I)c1 | C59140594_decoy | MK14 | Decoy | 0 | -8.44712 | -1.16 | -1.3 | -2.76964 | 180,317 |
CC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)n2)o1 | C22067557_decoy | MK14 | Decoy | 0 | -8.3263 | -5.13 | -2.86 | -4.740658 | 186,793 |
COc1ccc([C@@H]2C[C@@H](C(=O)NCCC3=c4ccccc4=[NH+]C3)N=[NH+]2)c(OC)c1 | C63302952_decoy | CXCR4 | Decoy | 0 | -8.37278 | -7.95 | -2.6 | -4.248246 | 84,066 |
CCCCCCC(=O)N1C[C@H](C(=O)NC[C@H]2OCCc3ccccc32)C2(CC[NH2+]CC2)C1 | C39669096_decoy | MK14 | Decoy | 0 | -6.41075 | -5.79 | -4.79 | -3.598118 | 190,300 |
O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)c1cc(Br)ccc1O | C00821865_decoy | MK14 | Decoy | 0 | -8.68483 | -5.78 | -0.8 | -4.45372 | 165,468 |
CN(C)S(=O)(=O)c1ccc2nnn(OCc3ccc(Cl)cc3Cl)c2c1 | C05456870_decoy | MK14 | Decoy | 0 | -8.66562 | -6.2 | -0.91 | -4.390381 | 174,527 |
CCCCN(C(=O)CSc1nnc(C)c(C)c1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C12807239_decoy | MK14 | Decoy | 0 | -6.74311 | -5.08 | -4.36 | -3.818851 | 166,380 |
CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccco2)cc1 | C05092538_decoy | MK14 | Decoy | 0 | -6.67591 | -4.23 | -2.44 | -2.871475 | 175,986 |
CSNC[C@H](c1ccc(Cc2ccccc2)cc1)N1CC[NH2+][C@H](S(=O)(=O)Oc2ccccc2)C1 | C39531439_decoy | MK14 | Decoy | 0 | -9.92867 | -7.32 | -3.89 | -5.666387 | 170,702 |
CCOC(=O)c1cnn(C(=O)c2snnc2C)c1N | C00155015_decoy | CXCR4 | Decoy | 0 | -6.45259 | -5.85 | -1.47 | -5.589499 | 85,590 |
O=C(c1ccc(Cl)cc1)c1cc(Br)ccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 | C35684227_decoy | WEE1 | Decoy | 0 | -8.79047 | -9.91 | -2.08 | -8.692493 | 111,875 |
CN(CC(=O)Nc1c(Cl)cc(Cl)cc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2 | C22739020_decoy | MK14 | Decoy | 0 | -7.96102 | -5.46 | -2.22 | -4.219679 | 168,189 |
Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]C2CCCCCC2)C4)cn1 | C15068636_decoy | MK14 | Decoy | 0 | -7.58156 | -4.79 | -1.5 | -3.162041 | 160,985 |
Nn1c(SCCCC(=O)N/N=C/c2ccccc2O)nnc1-c1ccccc1 | C06341525_decoy | MK14 | Decoy | 0 | -8.09058 | -6.01 | -1.33 | -4.4913 | 190,664 |
CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2 | C00648060_decoy | MK14 | Decoy | 0 | -8.88331 | -7.45 | -1.05 | -7.482158 | 186,325 |
C[C@H]1CCc2c(sc(NC(=O)C[NH+]3CCCC3)c2C(N)=O)C1 | C17055862_decoy | MK14 | Decoy | 0 | -7.83087 | -5.48 | -0.66 | -8.204327 | 159,676 |
Cc1cc(C)c(-c2nn(C(C)(C)C)cc2C=O)c(C)c1 | C36894348_decoy | MK14 | Decoy | 0 | -7.25975 | -6.48 | -1.21 | -9.279592 | 169,992 |
CCc1c(C)sc2nc(N3CC[NH+](CC(C)C)CC3)n(CC(=O)Nc3ccc(C)cc3)c(=O)c12 | C34749087_decoy | MK14 | Decoy | 0 | -6.83028 | -4.02 | -3.47 | -3.059048 | 163,754 |
Fc1ccc(Br)cc1/C=N/N1[C@@H]([C@H]2C=C(c3ccccc3)N=N2)NN[C@@H]1S | C38984424_decoy | MK14 | Decoy | 0 | -7.91557 | -7.87 | -3.03 | -6.463529 | 174,446 |
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1cccc(Br)c1 | C12562292_decoy | MK14 | Decoy | 0 | -7.32707 | -6.2 | -2.77 | -3.764471 | 179,584 |
COc1ccc([C@H]2N/C(=C\C(=O)NCCC3=c4cc(Cl)ccc4=[NH+]C3)CS2)cc1 | C63280125_decoy | MK14 | Decoy | 0 | -8.49421 | -4.96 | -1.78 | -3.842563 | 169,112 |
CCOc1cc(C[NH2+]CCc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl | C16688581_decoy | MK14 | Decoy | 0 | -7.08696 | -5.85 | -1.62 | -4.440633 | 175,834 |
Clc1ccccc1CNc1cc2c(cc1Cl)OCCO2 | C35054045_decoy | MK14 | Decoy | 0 | -8.21022 | -8.17 | -0.74 | -12.755021 | 158,740 |
O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(O)cc1)[C@H]1C([O-])=NC(=O)[C@H]1S2)Nc1ccc(F)cc1 | C39884128_decoy | WEE1 | Decoy | 0 | -6.77835 | -9.7 | -2.99 | -7.856387 | 114,203 |
C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@H]1C | C14957950_decoy | MK14 | Decoy | 0 | -8.79024 | -5.06 | -2.93 | -4.034945 | 165,539 |
CCOc1ccc(CC2(C[NH+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1 | C02132499_decoy | MK14 | Decoy | 0 | -6.78154 | -5.6 | -2.22 | -5.249808 | 166,773 |
NNc1ccc(-c2cc3cc(Br)ccc3o2)nn1 | C50194164_decoy | MK14 | Decoy | 0 | -7.56896 | -5.91 | -0.18 | -7.562967 | 159,157 |
CCc1ccccc1NC(=O)CSc1nnc(-c2cc(C)[nH]n2)n1N | C08969422_decoy | MK14 | Decoy | 0 | -7.82476 | -5.78 | -0.83 | -4.304747 | 183,038 |
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)O[C@H](C(=O)C1=c2ccccc2=[NH+]C1)c1ccccc1 | C39945419_decoy | WEE1 | Decoy | 0 | -10.297 | -8.51 | -1.33 | -9.391815 | 115,703 |
Cn1nc(C(=O)NNC(=O)CCCc2c[nH]c3ccccc23)c2ccccc2c1=O | C03459974_decoy | MK14 | Decoy | 0 | -5.93497 | -5.69 | -4.01 | -3.655445 | 184,275 |
Cc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1 | C38653590_decoy | MK14 | Decoy | 0 | -6.95408 | -7.28 | -2.66 | -5.194675 | 181,653 |
COc1cc([C@H]2[NH2+]C[C@@H](c3ccc(Cl)cc3Cl)c3c2[nH]c2ccccc32)cc(OC)c1OC | C02647880_decoy | MK14 | Decoy | 0 | -6.80087 | -5.4 | -1.21 | -3.472822 | 157,922 |
COc1ccc2c(c1)=[NH+]C(=O)[C@@H](/C=C(\NC(=O)c1ccccc1)C(=O)N1CCCCC1)C=2 | C39331040_decoy | MK14 | Decoy | 0 | -6.04263 | -5.35 | -1.75 | -3.310482 | 182,401 |
CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NCCc3ccccc3)c2)s1 | CHEMBL196575_active | MK14 | Active | 1 | -7.81954 | -5.67 | -1.11 | -3.936211 | 157,404 |
Cc1sc2nc(CN3CCOCC3)nc(N3C[C@H](C)C[C@@H](C)C3)c2c1C | C33012197_decoy | MK14 | Decoy | 0 | -8.55084 | -4.48 | -5.04 | -3.026956 | 191,392 |
CCc1ccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1 | C08225702_decoy | MK14 | Decoy | 0 | -8.34992 | -6.03 | -0.76 | -4.385945 | 188,733 |
COc1ccc(C)cc1N[C@@H]1[NH+]=c2ccccc2=N/C1=N\S(=O)(=O)c1cccc2nsnc12 | C38984474_decoy2 | MK14 | Decoy | 0 | -8.76495 | -6.48 | null | -4.27086 | 192,471 |
CC[C@@H](C(=O)N1C[C@@H](C(=O)NCc2cc3ccccc3[nH]2)C2(CC[NH2+]CC2)C1)c1ccccc1 | C39671507_decoy | MK14 | Decoy | 0 | -6.05829 | -6.38 | -2.07 | -4.566101 | 160,151 |
O=C(CCCN1NNc2ccccc2C1=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1 | C63492923_decoy | MK14 | Decoy | 0 | -7.80595 | -5.84 | -2.36 | -4.880693 | 174,414 |
C[C@@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3cccs3)n2N)C1 | C11592192_decoy | MK14 | Decoy | 0 | -8.2149 | -6.3 | -1.56 | -6.420166 | 192,728 |
C=CCNC(=S)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1 | C14569133_decoy | MK14 | Decoy | 0 | -7.94405 | -7.03 | -3.58 | -7.096554 | 166,180 |
Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(C3[NH+]=c4ccccc4=[NH+]3)cc2)cc1 | C63696123_decoy | CXCR4 | Decoy | 0 | -9.44927 | -10.16 | -3.69 | -4.78702 | 85,566 |
CC1=C2[C@@H](N=N1)N=C(O)CS[C@@H]2c1ccc(-c2ccc(F)cc2)o1 | C63808105_decoy | MK14 | Decoy | 0 | -8.67089 | -5.46 | -1.12 | -3.798832 | 164,668 |
CCN(CC)C(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl | C28294129_decoy | MK14 | Decoy | 0 | -6.42551 | -4.76 | -2.87 | -3.859418 | 166,397 |
O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1NS(=O)(=O)c1cccs1 | C03360619_decoy | WEE1 | Decoy | 0 | -8.62346 | -9.49 | -0.95 | -8.784732 | 113,516 |
O=C(/C=C/c1c(Cl)nc2sccn12)N1CCC[C@H]1c1ccsc1 | C44538628_decoy | MK14 | Decoy | 0 | -8.75108 | -4.53 | -3.37 | -3.846618 | 174,204 |
CCOc1ccc(N2C(=O)c3cc4sccc4n3C[C@@]2(C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1 | C33331666_decoy | MK14 | Decoy | 0 | -6.94018 | -4.85 | -1.68 | -3.35185 | 184,555 |
Cc1cc(Cl)ccc1NC(=O)[C@H](C)Sc1ccc(Cl)nn1 | C28752987_decoy | MK14 | Decoy | 0 | -9.07549 | -5.49 | -2.91 | -8.6946 | 175,548 |
O=C(c1ccccc1)[C@H]1[C@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12 | C09111383_decoy | MK14 | Decoy | 0 | -5.57779 | -5.46 | -1.5 | -3.128807 | 173,028 |
CC(C)C[C@H](C(=O)Cc1ccccc1)[C@@H](NC(=O)c1ccccc1O)c1ccccc1 | C39494160_decoy | MK14 | Decoy | 0 | -7.85445 | -5.64 | -3.09 | -4.155136 | 164,799 |
COc1ccccc1CN1C[C@H]2C[C@@H](c3cccc(SC)c3)[NH+]3CCC[C@]23C1=O | C43641803_decoy | CXCR4 | Decoy | 0 | -9.63198 | -8.76 | -3.47 | -8.273663 | 83,920 |
Cc1[nH]c2ccccc2c1SCCNC(=O)COc1ccc2ccccc2c1 | C02460205_decoy | MK14 | Decoy | 0 | -7.75752 | -5.34 | -1.61 | -4.956791 | 178,124 |
CC(C)C(=O)N1CC(C)(C)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21 | C13346584_decoy | MK14 | Decoy | 0 | -7.65607 | -5.52 | -2.14 | -4.099286 | 192,139 |
O=c1[nH]c(Cc2cccc(F)c2)nc2sc3c(c12)CCCS3 | C46703472_decoy | MK14 | Decoy | 0 | -9.01086 | -8.95 | -0.66 | -12.249318 | 173,460 |
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C | C13398983_decoy | MK14 | Decoy | 0 | -6.58838 | -4.77 | -4.25 | -2.465485 | 174,880 |
CCn1c(SCC(=O)Nc2c(Br)cc(C)cc2Br)nnc1-c1ccc(C(C)(C)C)cc1 | C01886761_decoy | MK14 | Decoy | 0 | -7.6009 | -5.45 | -1.46 | -3.759497 | 175,766 |
CCC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1 | C59398682_decoy | MK14 | Decoy | 0 | -9.55272 | -4.82 | -3.56 | -4.913422 | 182,070 |
CCOC(=O)C1=C(CN2C(=O)N[C@](CC)(c3ccc(F)cc3)C2=O)NC(=O)N[C@H]1c1ccccc1 | C45631920_decoy | MK14 | Decoy | 0 | -4.80284 | -5.26 | -1.77 | -3.03598 | 185,008 |
CC(C)c1ccc(CSc2nnc(SCc3nc4ccccc4c(=O)n3CC(N)=O)s2)cc1 | C14678214_decoy | MK14 | Decoy | 0 | -6.48929 | -6.33 | -1.77 | -4.580064 | 186,136 |
Cc1nc(C(C)(C)C)sc1[C@H](C)[NH2+]C1CCC(O)CC1 | C37201956_decoy | MK14 | Decoy | 0 | -7.88996 | -4.33 | -1.33 | -3.408637 | 159,883 |
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)c(OCC)c2)sc2c1CC[C@H](C)C2 | C48572536_decoy | MK14 | Decoy | 0 | -8.3619 | -6.63 | -3.19 | -5.622978 | 182,113 |
COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccsc1 | C12600651_decoy | CXCR4 | Decoy | 0 | -9.03001 | -6.52 | -1.01 | -8.407361 | 84,405 |
N#CC1=C(N)Oc2cc(OC(=O)Cc3cccc4ccccc34)ccc2[C@H]1c1c(F)cccc1Cl | C38680467_decoy | MK14 | Decoy | 0 | -6.98573 | -6.21 | -3.36 | -3.782772 | 177,757 |
CCOc1cccc([C@@H]2c3cc4c(cc3C(=O)[C@H](Cl)[C@H]2C(=O)c2ccccc2O)OCO4)c1 | C39486298_decoy | MK14 | Decoy | 0 | -6.62424 | -6.02 | -1.48 | -4.4467 | 185,913 |
COc1cc(/C=C(\C#N)c2nc([O-])c3cc(Br)ccc3n2)cc(OC)c1O | C25582419_decoy | MK14 | Decoy | 0 | -6.98276 | -5.49 | -4.58 | -3.294876 | 177,869 |
CCn1c(=O)c(C(=O)C[NH+](C)C2CCCCCC2)c(N)n(Cc2ccccc2)c1=O | C14705151_decoy | MK14 | Decoy | 0 | -8.11353 | -3.96 | -2.76 | -3.633345 | 176,385 |
CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 | C30961549_decoy | MK14 | Decoy | 0 | -7.53242 | -5.71 | -2.75 | -3.947056 | 176,087 |
CCc1ccc(CC)c(S(=O)(=O)NCC[NH+]2CCN(S(=O)(=O)c3cc(CC)ccc3CC)CC2)c1 | C26460491_decoy | MK14 | Decoy | 0 | -9.49314 | -1.49 | -5.06 | -3.180774 | 165,243 |
C[NH+]1CCC[NH+](CC(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@H](c3csnn3)C2)CC1 | C19589194_decoy | CXCR4 | Decoy | 0 | -9.62277 | -7.61 | -1.38 | -11.525772 | 84,894 |
N#CCCCOC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2 | C21712620_decoy | MK14 | Decoy | 0 | -8.29514 | -5.7 | -1.12 | -5.405596 | 174,634 |
CC(C)(C(=O)N1CCO[C@@H](c2ccccc2F)C1)c1ccc2c(c1)OCCO2 | C66689452_decoy | MK14 | Decoy | 0 | -7.06047 | -5.63 | -0.91 | -3.363303 | 191,420 |
CC[NH+](C)CC[NH2+]Cc1cc(Br)cc(Br)c1OC | C49938290_decoy | CXCR4 | Decoy | 0 | -8.91107 | -6.42 | -0.82 | -10.017777 | 85,256 |
CC[NH+](CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1 | C40561057_decoy | MK14 | Decoy | 0 | -6.96917 | -4.92 | -3.43 | -3.578164 | 192,810 |
CN1C(SCc2ccccc2)=NN[C@H]1[C@@H]1CCC[NH+](C[C@@H]2C=c3ccccc3=[NH+]2)C1 | C64103238_decoy | MK14 | Decoy | 0 | -7.70949 | -6.47 | -1.6 | -5.019652 | 162,116 |
Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)c1 | C39836334_decoy | MK14 | Decoy | 0 | -9.11224 | -6.51 | -5.03 | -5.132796 | 183,958 |
O=C(CCC1=c2ccccc2=[NH+]C1)N1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl | C64131738_decoy | CXCR4 | Decoy | 0 | -8.43968 | -9.64 | -0.5 | -8.396422 | 85,830 |
O=C(C[NH2+]Cc1ccc(OCC(F)(F)F)cc1)Nc1ccc(F)c(F)c1F | C65888555_decoy | MK14 | Decoy | 0 | -5.82018 | -5.01 | -3.42 | -3.120418 | 168,516 |
Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1[N+](=O)[O-] | C14086828_decoy | MK14 | Decoy | 0 | -4.80063 | -4.71 | -2.1 | -2.548427 | 161,284 |
CCc1ccc(-c2n[nH]c(N)c2-c2cc(F)cc(F)c2)s1 | C43640148_decoy | MK14 | Decoy | 0 | -7.05334 | -4.25 | -0.36 | -3.055541 | 172,347 |
CCOCCOc1cccc2c1N[C@H](c1ccc3ccccc3c1)[C@@H]1CC=C[C@H]21 | C14475483_decoy | MK14 | Decoy | 0 | -8.06843 | -4.03 | -0.79 | -3.595334 | 185,350 |
CC1=NN([C@@H]2Nc3ccccc3S2)C(=O)/C1=C(\C)NCCC1=c2ccccc2=[NH+][C@H]1C | C63097156_decoy1 | MK14 | Decoy | 0 | -6.86385 | -5.65 | null | -3.29703 | 171,063 |
Cc1ccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@H]2Nc2ccc3c(c2)OCCO3)cc1C | C38966499_decoy | MK14 | Decoy | 0 | -6.067 | -6.61 | -4.65 | -3.272403 | 192,467 |
N#Cc1c(N)nc2c(c1-c1ccccc1)C(N)=Nc1ccccc1S2 | C20094966_decoy | MK14 | Decoy | 0 | -5.08604 | -4.9 | -2.1 | -2.274711 | 171,202 |
C[C@@H]1CCCC[NH+]1CCCNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl | C09114403_decoy | MK14 | Decoy | 0 | -7.79493 | -5.09 | -2.3 | -4.086798 | 192,326 |
O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCNc1ccccc1 | CHEMBL483800_active | WEE1 | Active | 1 | -8.92467 | -10.64 | -0.6 | -12.097718 | 110,875 |
COC1=CC=C/C(=C2/C=CC(=O)C(CNC[C@@H](C)c3ccccc3)=C2)N1 | C20363211_decoy | MK14 | Decoy | 0 | -5.76109 | -5.6 | -2.65 | -3.209123 | 165,815 |
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1 | C06280929_decoy | MK14 | Decoy | 0 | -6.82538 | -4.5 | -2.78 | -3.227252 | 173,994 |
Cc1[nH+]ccn1-c1ccc(NC(=O)[C@H]2CCC[NH+](C3CCSCC3)C2)cc1 | C39542142_decoy | CXCR4 | Decoy | 0 | -9.81072 | -8.24 | -0.77 | -9.408337 | 85,512 |
Cc1cc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccc(C(C)(C)C)cc2)ccc1Cl | C38649815_decoy | MK14 | Decoy | 0 | -7.57456 | -7.29 | -3.91 | -4.719899 | 187,697 |
Cc1ccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3cc[nH+]cc3)CC2)cc1 | C28526626_decoy | WEE1 | Decoy | 0 | -8.93068 | -9.73 | -2.35 | -8.799005 | 115,720 |
CSc1ccc(C[NH+](C)CC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1 | C08066231_decoy | CXCR4 | Decoy | 0 | -9.14394 | -7.71 | -3.75 | -2.998995 | 84,089 |
C(#CC[NH+]1CCC(Cc2ccccc2)CC1)COCCOCc1ccccc1 | C05076600_decoy | MK14 | Decoy | 0 | -8.35696 | -5.14 | -2.7 | -4.352554 | 161,099 |
CC(C)Oc1cccc([C@H]2[NH+]=NC(=S)N2/N=C/c2cc(Br)cc(Br)c2O)c1 | C38966303_decoy | WEE1 | Decoy | 0 | -9.49729 | -9.55 | -1.14 | -9.737507 | 116,287 |
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