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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1cc(/C=N/NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc(OC)c1OC | C40841284_decoy | MK14 | Decoy | 0 | -8.6167 | -3.6 | -2.34 | -3.675653 | 166,356 |
COc1c(Cl)cc(C(=O)N2C[C@@H](C(=O)NCCc3ccc(C)cc3C)C3(CC[NH2+]CC3)C2)cc1Cl | C39667156_decoy | MK14 | Decoy | 0 | -8.48503 | -5.92 | -3.4 | -4.217407 | 176,846 |
C[C@@H]1COCCN1CN1C(=O)N[C@](C)(c2ccc3ccccc3c2)C1=O | C46477944_decoy | MK14 | Decoy | 0 | -5.65594 | -5.26 | -1.39 | -2.866437 | 171,301 |
Cc1c(C(N)=O)cc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1[C@H](C)CCC(C)C | C43224242_decoy | MK14 | Decoy | 0 | -9.66749 | -4.85 | -1.3 | -4.563192 | 178,212 |
Cc1ccc(NS(=O)(=O)N2CCCCCC2)c(Br)c1 | C21507612_decoy | MK14 | Decoy | 0 | -6.99214 | -6.05 | -1.39 | -3.659735 | 171,689 |
CC[C@@H](c1nnnn1CCOC)[NH+](CCc1ccc(OC)c(OC)c1)Cc1cc2c(C)ccc(C)c2[nH]c1=O | C13065297_decoy | MK14 | Decoy | 0 | -6.93381 | -4.79 | -4.86 | -3.713473 | 164,897 |
O=C(/C=C/c1ccc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)cc1)c1cccc2ccccc12 | C08926081_decoy | MK14 | Decoy | 0 | -7.31605 | -6.27 | -2.6 | -3.756137 | 184,575 |
C[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)C1=O | C09741925_decoy | MK14 | Decoy | 0 | -5.7791 | -5.33 | -1.54 | -3.173144 | 163,877 |
CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)[C@@H](C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O | C12902416_decoy | MK14 | Decoy | 0 | -6.84431 | -5.09 | -3.81 | -3.765189 | 166,450 |
CCCc1n[nH]c2c1[C@H](c1cccc(OC)c1OCc1c(F)cccc1Cl)C(C#N)=C(N)O2 | C00622920_decoy | MK14 | Decoy | 0 | -5.98347 | -4.29 | -1.91 | -3.067308 | 166,575 |
CCCn1c(C)c(N)c(=O)n1-c1ccc(C)c(Cl)c1 | C48611174_decoy | MK14 | Decoy | 0 | -7.25861 | -6.56 | -0.17 | -8.508993 | 176,507 |
C=C[C@](C)(O)C[NH+](Cc1ccccc1)Cc1nc2sc3c(c2c(=O)[nH]1)CCCCC3 | C40408613_decoy | MK14 | Decoy | 0 | -9.54268 | -5.62 | -2.41 | -5.498525 | 171,049 |
C#Cc1cccc(N(CC(=O)NC)C(=O)COc2cc(C)ccc2C)c1 | C63830107_decoy | CXCR4 | Decoy | 0 | -7.12514 | -8.16 | -3.82 | -8.014868 | 84,427 |
S[C@H]1NN[C@@H]([C@@H]2C=C(c3ccco3)N=N2)N1c1ccc2c(c1)OCO2 | C38782846_decoy | WEE1 | Decoy | 0 | -9.41879 | -8.67 | -3.44 | -7.419677 | 112,372 |
CCc1ccc2[nH]c(=O)c(C[NH+](Cc3ccc(C)cc3)Cc3nnnn3C(C)(C)CC)cc2c1 | C13033290_decoy | MK14 | Decoy | 0 | -6.45689 | -5.05 | -2.54 | -3.447535 | 163,834 |
C[NH+](C)CC(C)(C)C[NH2+]C[C@H](O)COc1cccc(Br)c1 | C37847747_decoy | CXCR4 | Decoy | 0 | -8.65374 | -6.25 | -2.39 | -7.884691 | 83,138 |
Nc1nc2ccc(F)c(F)c2n1-c1ccc(Br)cc1 | C53169794_decoy | WEE1 | Decoy | 0 | -7.43232 | -8.5 | 0.44 | -7.515586 | 114,745 |
CN(C)c1ccc(/C=C2/N=C(c3ccccc3)N(c3nc4cc(Sc5ccccc5)ccc4[nH]3)C2=O)cc1 | C15221503_decoy | MK14 | Decoy | 0 | -9.70145 | -5.58 | -2.96 | -5.390569 | 172,933 |
N#C[C@H](Nc1ccc(N[C@@H](C#N)c2cccs2)cc1)c1cccs1 | C06565635_decoy | MK14 | Decoy | 0 | -9.04226 | -5.18 | -2.2 | -4.269235 | 178,076 |
Nn1c(N/N=C/c2cc(Cl)cc(Cl)c2[O-])nnc1SCc1cccc(Br)c1 | C21318543_decoy | MK14 | Decoy | 0 | -7.81114 | -5.23 | -2.88 | -3.274227 | 186,532 |
COC(=O)C1=C(CS(=O)(=O)c2cc(C)ccc2C)NC(=O)N[C@H]1c1ccccc1 | C20848911_decoy | MK14 | Decoy | 0 | -6.15089 | -4.61 | -3.28 | -3.248919 | 175,888 |
CCOC(=O)c1c(NC(=O)CSc2nncn2-c2ccccc2)sc2c1CC(C)(C)[NH2+]C2(C)C | C03618389_decoy | WEE1 | Decoy | 0 | -9.68233 | -8.15 | -0.85 | -11.134078 | 111,757 |
Cc1cccc(S(=O)(=O)N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)O[C@@H](C)C(=O)c2ccc(F)cc2)c1 | C63187684_decoy | MK14 | Decoy | 0 | -6.59 | -5.42 | -2.27 | -3.652782 | 162,419 |
Cc1cc(F)ccc1NC(=O)CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc21 | C45913435_decoy | MK14 | Decoy | 0 | -9.61269 | -9.41 | -2.23 | -8.575449 | 177,570 |
COc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3[C@H]2c2ccc(O)c(OC)c2)cc1 | C39872144_decoy | MK14 | Decoy | 0 | -5.3372 | -5.33 | -3.01 | -3.075201 | 175,055 |
CCCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CC[C@H](C)C2 | C02737028_decoy | MK14 | Decoy | 0 | -8.94778 | -8.24 | -3.08 | -8.211401 | 185,646 |
N#CC1=C(N)Oc2cc(OC(=O)c3sc4ccccc4c3Cl)ccc2[C@H]1c1ccc(F)cc1 | C38688015_decoy | MK14 | Decoy | 0 | -9.31946 | -6.18 | -4.74 | -5.235921 | 175,111 |
COc1ccc(C[C@@H]2CCCN2C(=O)Nc2ccccc2SCC(N)=O)cc1 | C47516658_decoy | MK14 | Decoy | 0 | -8.32915 | -6.17 | -2.78 | -5.447977 | 159,658 |
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C(=O)N2CCCC2)S3)cc1F | C65021468_decoy | WEE1 | Decoy | 0 | -8.0974 | -5.63 | -3.45 | -4.643449 | 112,852 |
CCC[NH+]1CCC(N2CC[C@@]3(CCC[NH+](Cc4cccc(F)c4F)C3)C2)CC1 | C20210131_decoy | CXCR4 | Decoy | 0 | -9.26755 | -8.18 | -0.99 | -9.050165 | 85,544 |
CCC[NH+]1CCN([C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 | C19503415_decoy | MK14 | Decoy | 0 | -7.03047 | -5.5 | -2.31 | -4.667708 | 182,699 |
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3OCC(=O)[O-])n2-c2ccc(Cl)cc2)cc1 | C01898232_decoy | MK14 | Decoy | 0 | -7.12456 | -7.05 | -3.01 | -5.276975 | 186,118 |
COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1ccc(OC)c(Cn2nc(C)c(Br)c2C)c1 | C02119028_decoy | MK14 | Decoy | 0 | -7.15075 | -4.71 | -3.71 | -3.397559 | 170,673 |
CCCNC(=O)[C@H](C)NC(=O)NC[C@@H](c1cccs1)c1c[nH]c2ccccc12 | C47469727_decoy | MK14 | Decoy | 0 | -8.47426 | -6.92 | -4.5 | -7.053316 | 159,565 |
COc1cc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCO)cc(Br)c1O | C38705368_decoy | MK14 | Decoy | 0 | -7.67819 | -4.76 | -1.57 | -3.551489 | 191,963 |
CC[NH+](CC)c1ccc(N2/C(=N/C(=O)CCC(=O)[O-])S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1 | C32508482_decoy | MK14 | Decoy | 0 | -7.10989 | -4.77 | -2.54 | -3.694398 | 193,065 |
C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3[C@@H](C)[C@@H]2[C@H]1O | C04222050_decoy | WEE1 | Decoy | 0 | -9.42117 | -9.61 | -2.28 | -7.900925 | 115,056 |
Cc1c(NC(=O)/C=C/c2ccc3c(c2)CCCN3C)cccc1S(N)(=O)=O | C61411081_decoy | MK14 | Decoy | 0 | -9.40765 | -5.55 | -1.34 | -4.191574 | 158,459 |
Cc1ccc(C2=[NH+][C@@H](c3nnc(SCC(=O)NCCC4[NH+]=c5ccccc5=[NH+]4)n3C)ON2)cc1 | C65100000_decoy | CXCR4 | Decoy | 0 | -7.66893 | -9.55 | -2.88 | -3.982547 | 82,730 |
Cc1ccc(CCNC(=O)[C@@H]2CN(C(=O)c3ccc(C)c(C)c3)CC23CC[NH2+]CC3)c(C)c1 | C39667112_decoy | WEE1 | Decoy | 0 | -8.61837 | -10.12 | -3.09 | -10.107387 | 114,536 |
C/C(=N\NC(=O)COc1ccc(Cl)c(C)c1)c1ccc(Br)s1 | C01234638_decoy | MK14 | Decoy | 0 | -8.7689 | -4.4 | -1.02 | -4.315872 | 185,528 |
O=C(c1nc2ccccn2c1C[NH2+]CC[C@@H]1CCC[NH+]2CCCC[C@@H]12)N1CCCC1 | C43608020_decoy | MK14 | Decoy | 0 | -6.43483 | -5.4 | -4.27 | -3.232436 | 168,141 |
CCCCNC(=O)N(CC[NH+]1CCN(C(=O)Nc2ccccc2F)CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C | C34997529_decoy | MK14 | Decoy | 0 | -9.01724 | -5.51 | -4.44 | -4.372265 | 188,294 |
O=C(/N=C(/NCCC1=c2ccccc2=[NH+]C1)Nc1ccc(F)cc1)c1ccc2c(c1)OCO2 | C65329852_decoy | MK14 | Decoy | 0 | -7.86708 | -5.15 | -1.74 | -3.930327 | 190,268 |
C=CCOc1ccc(C[NH2+][C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1OC | C08497313_decoy | MK14 | Decoy | 0 | -7.73673 | -5.17 | -4.93 | -2.974521 | 165,630 |
[NH3+][C@@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | C21302362_decoy | MK14 | Decoy | 0 | -7.05131 | -3.95 | -1.73 | -3.370699 | 178,592 |
CCOC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2C)sc2c1CC[NH+](C(C)C)C2 | C36629307_decoy | MK14 | Decoy | 0 | -6.678 | -4.5 | -1.4 | -4.360394 | 183,448 |
Cc1ccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@H]2Nc2ccc(F)c(Cl)c2)cc1C | C38965712_decoy | MK14 | Decoy | 0 | -6.75513 | -5.88 | -2.27 | -3.43278 | 170,462 |
CC(C)NC(=O)[C@@H]1C[C@@H]([NH2+]C2C3CC4CC(C3)CC2C4)CN1Cc1ccc(Cl)cc1 | C19852958_decoy | MK14 | Decoy | 0 | -7.63671 | -5.68 | -1.75 | -4.652487 | 168,737 |
O=C(/C=C/c1cc(Br)ccc1OC(F)F)Nc1nc(-c2ccc(Cl)s2)cs1 | C03454361_decoy | MK14 | Decoy | 0 | -8.65137 | -6.4 | -1.65 | -4.329046 | 179,481 |
Cc1ccc(NC(=O)N(Cc2cc(=O)[nH]c3ccccc23)CC(C)C)cc1F | C41076950_decoy | MK14 | Decoy | 0 | -7.83356 | -4.54 | -2.3 | -3.668471 | 178,007 |
CCn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c3c(sc21)CC(C)=C3C | C37641219_decoy | MK14 | Decoy | 0 | -6.53063 | -4.84 | -1.64 | -2.782335 | 179,402 |
Cc1c/c(=N\C(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCCC2)c2ccccc2[nH]1 | C56939983_decoy | MK14 | Decoy | 0 | -7.46773 | -5.87 | -3.35 | -4.932742 | 168,302 |
CSc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)c2ccc(C)cc2)cc1 | C01202291_decoy | MK14 | Decoy | 0 | -6.59341 | -4.84 | -3.02 | -4.01858 | 179,424 |
Cc1ccc([C@H](O)c2cc3c(cc2Cl)OCCO3)c(C)c1 | C40259925_decoy | MK14 | Decoy | 0 | -7.77057 | -8.35 | -2.14 | -7.053214 | 158,755 |
Cc1cc2oc(=O)c(CC(=O)NC[C@H](O)c3ccccc3)c(C)c2c2occ(C(C)(C)C)c12 | C09429154_decoy | MK14 | Decoy | 0 | -6.17362 | -6.55 | -1.95 | -3.674748 | 182,579 |
CCOC(=O)N1CCC([NH2+]Cc2cc3ccc(F)cc3n(CC(C)C)c2=O)CC1 | C23339270_decoy | CXCR4 | Decoy | 0 | -9.83108 | -8.01 | -1.33 | -11.988846 | 84,108 |
O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ncc(C(F)(F)F)cc1Cl | C26962612_decoy | MK14 | Decoy | 0 | -5.12178 | -5.13 | -1.57 | -2.98918 | 179,247 |
CN(C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)[C@@H](C(=O)NC1CCCCC1)c1ccc(Cl)cc1 | C36523819_decoy | MK14 | Decoy | 0 | -7.18879 | -4.55 | -4.37 | -3.481297 | 180,353 |
CC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)OC[C@H]1CC(=O)N2C3=C(CCCC3)S[C@@H]2N1 | C63731551_decoy | MK14 | Decoy | 0 | -6.91574 | -7.86 | -2.16 | -4.490476 | 168,314 |
Cc1ccccc1[C@@H]([NH2+]C1CCN(c2ccc(NC(=O)c3ccccc3F)cc2)CC1)c1ccncc1 | C12152624_decoy | WEE1 | Decoy | 0 | -8.80876 | -7.1 | -2.57 | -7.023982 | 113,765 |
CCNC(=O)c1c(NC(=O)c2cc3cc(C)ccc3o2)sc2c1CCCC2 | C41307973_decoy | WEE1 | Decoy | 0 | -9.48585 | -8.56 | -0.8 | -8.756171 | 116,688 |
CCN1C(=O)[C@](C)(C(=O)Nc2c(C(=O)c3ccc(OC)cc3)oc3ccccc23)Oc2ccccc21 | C40797335_decoy | MK14 | Decoy | 0 | -6.46722 | -6.05 | -3.77 | -4.461584 | 168,267 |
Cc1ccc([C@@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccccc2Cl)C(=O)Cn2nnc3ccccc32)o1 | C12482357_decoy | MK14 | Decoy | 0 | -7.3306 | -6 | -2.69 | -5.37578 | 170,132 |
Cc1cccn2c(=O)c(/C=C3/SC(=S)N([C@H](C)c4ccccc4)C3=O)c(NCCO)nc12 | C02678607_decoy | MK14 | Decoy | 0 | -2.77789 | -5.01 | -3.78 | -2.126759 | 179,246 |
S=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[NH+]1CCC(Cc2ccccc2)CC1)Nc1ccccc1 | C08623254_decoy | MK14 | Decoy | 0 | -9.57067 | -3.53 | -3.18 | -4.018261 | 167,023 |
CC[NH+](CC)[C@@H](CNC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3)c1cccc(OC)c1 | C21071936_decoy | MK14 | Decoy | 0 | -9.8141 | -5.25 | -2.64 | -4.808382 | 188,597 |
CCCC[C@H](CC)C(=O)N(CCOC)CC(=O)N1CCc2sccc2[C@@H]1c1ccc(Cl)cc1Cl | C16528803_decoy | MK14 | Decoy | 0 | -7.41885 | -4.5 | -4.95 | -4.734397 | 174,236 |
O=C(N[C@@H]1CCCCNC1=O)c1cn2c(n1)CC[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2 | C34899120_decoy | WEE1 | Decoy | 0 | -8.58314 | -8.41 | -3.92 | -7.718112 | 115,231 |
COc1ccc(C(O)(c2ccc(OC)cc2)c2ccc(C[NH+](Cc3cccc(OC)c3OC)C3CC3)o2)cc1 | C35745185_decoy | MK14 | Decoy | 0 | -6.50641 | -5.91 | -4.25 | -3.854524 | 161,443 |
COc1ccc(C#CC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc12 | CHEMBL370156_active | MK14 | Active | 1 | -8.15324 | -8.16 | -0.03 | -4.394945 | 157,432 |
CC(C)COc1ccccc1-c1cc(COc2ccccc2N)n[nH]1 | C66140148_decoy | MK14 | Decoy | 0 | -7.48948 | -8 | -0.91 | -7.768365 | 186,319 |
COc1ccc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc1I | C59337083_decoy | MK14 | Decoy | 0 | -7.75478 | -4.93 | -0.34 | -3.321095 | 185,068 |
O=C(C[NH+]1CCCNCC1)NC1CCC(C(F)(F)F)CC1 | C61271211_decoy | MK14 | Decoy | 0 | -6.16151 | -4.19 | -0.91 | -3.032397 | 158,866 |
O=C(NC[C@@H]1COc2ccccc2C1)Nc1ccc(OC(F)F)c(F)c1 | C47714103_decoy | MK14 | Decoy | 0 | -7.15115 | -5.36 | -2.63 | -4.147982 | 178,306 |
CCOc1c(Br)cc(C[NH2+]C[C@@H](C(C)C)N(C)C)cc1Br | C35258487_decoy | MK14 | Decoy | 0 | -9.15979 | -3.12 | -4.86 | -3.569797 | 164,436 |
C[C@@H](Oc1ccc2ccccc2c1)C(=O)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | C14031729_decoy | MK14 | Decoy | 0 | -8.78486 | -6.4 | -1.77 | -5.236891 | 191,317 |
Nc1ccc(F)c(F)c1N1CC[C@H](N2CCOCC2)C1 | C62976191_decoy | MK14 | Decoy | 0 | -7.40209 | -4.27 | -1.16 | -3.576968 | 158,969 |
C[C@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)COc1ccccc1Cl | C02885679_decoy | MK14 | Decoy | 0 | -8.53487 | -6.34 | -3.89 | -5.06452 | 185,475 |
C[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)c1cccc(Br)c1 | C30465352_decoy | MK14 | Decoy | 0 | -8.3187 | -4.63 | -1.57 | -3.781607 | 172,218 |
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1 | C08869224_decoy | WEE1 | Decoy | 0 | -10.2309 | -9.61 | -3.99 | -12.607339 | 114,855 |
CC1(C)CC(=O)C2=C(C1)N(c1ccccc1C(F)(F)F)C(N)=C(C#N)[C@H]2c1cccc([N+](=O)[O-])c1 | C00713530_decoy | WEE1 | Decoy | 0 | -7.50077 | -5.51 | -2.98 | -4.335015 | 113,155 |
COC(=O)c1ccc(Cl)c(-n2c(C)cc(/C=C(/C#N)C(=O)NCCc3c[nH]c4ccccc34)c2C)c1 | C59105069_decoy | MK14 | Decoy | 0 | -6.4381 | -5.54 | -2.35 | -3.658276 | 176,115 |
CC(C)(C)c1ccc(OCC[NH2+]C[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1 | C05840752_decoy | MK14 | Decoy | 0 | -7.50876 | -3.93 | -2.01 | -4.115202 | 164,723 |
COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1cc(Cl)ccc1O | C05375276_decoy | MK14 | Decoy | 0 | -7.88099 | -7.05 | -1.29 | -7.03693 | 193,577 |
C[NH+]1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(c3ccccc3)CC2)CC1 | C59489996_decoy | MK14 | Decoy | 0 | -5.61304 | -5.87 | -1.06 | -3.17549 | 163,304 |
O=C1C[C@@H](c2noc(Cc3c[nH]c4ccccc34)n2)CN1c1ccc(Cl)cc1F | C44422607_decoy | MK14 | Decoy | 0 | -6.83677 | -6.02 | -3 | -3.458007 | 174,613 |
COc1cccc(CNc2ccc([N+](=O)[O-])c3cnccc23)c1O | C66812768_decoy | MK14 | Decoy | 0 | -6.13737 | -0.52 | -3.9 | -1.629703 | 182,319 |
CCOc1cc(/C=N/Nc2c3ccccc3nc3ccccc23)ccc1O | C39557517_decoy | MK14 | Decoy | 0 | -6.82662 | -6.62 | -1.88 | -4.57053 | 186,450 |
N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)NC[C@@H]1CCCO1)OCO3 | C35311302_decoy | MK14 | Decoy | 0 | -7.46706 | -6.99 | -2.58 | -4.525864 | 192,042 |
CC[C@@H](Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1[N+](=O)[O-])c1ccc(OC)cc1 | C13212664_decoy | MK14 | Decoy | 0 | -5.35633 | -6.85 | -1.59 | -4.477299 | 186,530 |
Cc1cc(C)c(S(=O)(=O)NC[C@@H](c2cccn2C)[NH+](C)C)c(C)c1 | C11897885_decoy | CXCR4 | Decoy | 0 | -7.12309 | -8.16 | -1.25 | -9.003699 | 82,883 |
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C2=O | C10753199_decoy | WEE1 | Decoy | 0 | -8.37488 | -8.76 | -4.01 | -11.076667 | 114,221 |
COC(=O)c1ccc(/C=N/Nc2nnc(SCCCc3ccccc3)n2N)cc1 | C20913812_decoy | MK14 | Decoy | 0 | -8.14532 | -4.87 | -3.16 | -4.293829 | 182,938 |
CC[C@@H]([NH3+])Cc1ccc(OCC(=O)NC(C)(C)C)c(Br)c1 | C62705072_decoy | CXCR4 | Decoy | 0 | -8.52416 | -7.61 | -2.57 | -8.866553 | 84,372 |
O=C(CSc1ncc(-c2ccccc2)[nH]1)N[C@@H]1Nc2ccccc2S1 | C63060485_decoy | MK14 | Decoy | 0 | -7.02736 | -5.8 | -1.47 | -4.052927 | 190,511 |
CCCCCCn1c(N)c(C(=O)N[C@H](C)CCc2ccccc2)c2nc3ccccc3nc21 | C02413871_decoy | MK14 | Decoy | 0 | -6.5228 | -5.02 | -3.26 | -3.358885 | 187,727 |
O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 | C14595752_decoy | MK14 | Decoy | 0 | -8.32621 | -6.97 | -2.11 | -5.248927 | 183,929 |
COc1ccc(O[C@@H](C)CNC(=O)[C@@H]2CN(C(=O)c3ccc(Cl)cc3Cl)CC23CC[NH2+]CC3)cc1 | C39665497_decoy | MK14 | Decoy | 0 | -8.38719 | -6.3 | -2.57 | -4.444777 | 165,600 |
N#C/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2 | C39884978_decoy | MK14 | Decoy | 0 | -10.0285 | -5.4 | -3.13 | -4.310708 | 177,811 |
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