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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
C=CCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccccc2Cl)cc1 | C38705227_decoy | MK14 | Decoy | 0 | -6.65949 | -5.74 | -3.8 | -3.556133 | 180,515 |
N#Cc1c(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)sc2c1CCCC2 | C08833824_decoy | MK14 | Decoy | 0 | -9.16298 | -5.92 | -3.6 | -4.332541 | 181,326 |
COCCCN(C(=O)COc1c(C)cc(C)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C14508835_decoy | MK14 | Decoy | 0 | -5.90509 | -6.13 | -4.75 | -3.958169 | 184,980 |
C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1cnc(-c2ccccc2F)s1 | C67544649_decoy | MK14 | Decoy | 0 | -4.89897 | -8.78 | -2.67 | -6.356109 | 173,821 |
COc1ccc(CNC(=O)N2CCC[C@]3(C2)Nc2ccccc2N/C3=[NH+]\C2CCCC2)cc1 | C65260024_decoy | MK14 | Decoy | 0 | -6.44042 | -5.38 | -2.77 | -3.440768 | 161,170 |
O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2CN1CCc2ccccc2C1)Nc1ccsc1 | C20503830_decoy | MK14 | Decoy | 0 | -8.92861 | -5.87 | -4.93 | -4.19728 | 171,888 |
CCCCCCC(=C/c1ccccc1)/C=N/n1c(=O)[nH]c2c([nH]c3ccc(F)cc32)c1=O | C02310744_decoy | MK14 | Decoy | 0 | -8.54576 | -5.33 | -2.48 | -4.266163 | 168,932 |
CCOn1c2c(c3nc4cccc(Cc5ccccc5)c4cc3c1=O)N[C@@H](Br)CC2=O | C39454219_decoy | MK14 | Decoy | 0 | -6.72423 | -7.61 | -2.86 | -4.300795 | 158,100 |
CCCC[C@@H](C)C(=O)N1C[C@H](C(=O)NCc2cc(Br)ccc2F)C2(CC[NH2+]CC2)C1 | C39600880_decoy | WEE1 | Decoy | 0 | -8.26039 | -8.48 | -3.6 | -7.942909 | 114,510 |
Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1 | CHEMBL183630_active | MK14 | Active | 1 | -11.3857 | -2.91 | -3.43 | -4.433091 | 157,481 |
Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(F)cc4)[nH]c(=O)c32)c1 | C40399621_decoy | WEE1 | Decoy | 0 | -7.89645 | -7.14 | -1.36 | -5.971055 | 113,381 |
Nc1cnc(Oc2ccc(I)cc2)nc1 | C40456114_decoy | MK14 | Decoy | 0 | -5.85817 | -5.09 | -0.35 | -3.447497 | 159,051 |
CN(CC(N)=O)C(=O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 | C47109625_decoy | MK14 | Decoy | 0 | -7.35408 | -5.14 | -3.09 | -4.835106 | 158,458 |
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1)C2=O | C39580184_decoy | MK14 | Decoy | 0 | -6.9288 | -5.56 | -1.33 | -3.862437 | 183,256 |
Nc1nc(N)nc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)n1 | C07080949_decoy | MK14 | Decoy | 0 | -8.77614 | -6.5 | -2.1 | -5.767641 | 190,626 |
COc1ccc(OC)c([C@H]2C3=C(Nc4nnnn42)c2ccccc2O[C@@H]3c2ccc(Cl)c(F)c2)c1 | C28059085_decoy | MK14 | Decoy | 0 | -7.50617 | -5.21 | -2 | -3.392959 | 168,255 |
Cc1ccccc1CSc1nnc(N/N=C/c2ccccc2OCc2cccc(Br)c2)[nH]1 | C59019318_decoy | MK14 | Decoy | 0 | -9.63087 | -6 | -4.01 | -5.617997 | 180,669 |
COc1ccc(-c2csc(NC(=O)[C@H]3CCCN(C(=O)NC(C)C)C3)n2)cc1F | C40131161_decoy | WEE1 | Decoy | 0 | -9.17541 | -8.75 | -2.87 | -8.343206 | 110,940 |
C=Cc1ccc(Cn2c(C)c(C[NH2+]CCc3ccc(Cl)cc3)c(C(=O)[O-])c2C)cc1 | C08932867_decoy | MK14 | Decoy | 0 | -7.68626 | -4.56 | -3.02 | -4.440778 | 164,776 |
CC1=C[C@@H](C(=O)N/N=C/c2cc(Br)ccc2O)N=N1 | C39021119_decoy | MK14 | Decoy | 0 | -6.2182 | -4.81 | -2.62 | -2.93661 | 193,599 |
CC(C)C[NH2+][C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1 | C14992625_decoy | MK14 | Decoy | 0 | -9.17517 | -8.51 | -1.08 | -13.476244 | 172,136 |
COc1ccc(/C=N/NC(=O)CSc2nnc(C)s2)cc1Cn1nc(C)c(Br)c1C | C20294355_decoy | MK14 | Decoy | 0 | -11.3227 | -5.09 | -3.75 | -5.155898 | 164,249 |
C[C@](NC(=O)N1CCC[C@@H]([NH3+])C1)(C(=O)[O-])c1ccccc1 | C52880491_decoy | WEE1 | Decoy | 0 | -6.51232 | -4.39 | -1.67 | -4.173698 | 112,491 |
CC(C)(C)C1CCN(C(=O)c2cc(Br)cnc2N)CC1 | C50705299_decoy | WEE1 | Decoy | 0 | -7.35662 | -5.04 | -1.08 | -4.001562 | 114,637 |
CCOC(=O)[C@@H]1[NH+]=c2ccc(Br)cc2=C1NC(=O)CC[NH+](CC)CC | C38601108_decoy | MK14 | Decoy | 0 | -6.71384 | -3.94 | -1.16 | -3.285646 | 161,701 |
Cc1ccc(Nc2nc(N)nc(CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)n2)cc1 | C09778979_decoy | MK14 | Decoy | 0 | -7.07694 | -5.44 | -1.86 | -3.976889 | 176,626 |
Cc1ccc(Cn2nc(C)c(C[NH2+]C[C@H](C)Cn3cc[nH+]c3)c2Cl)cc1 | C62254422_decoy | CXCR4 | Decoy | 0 | -8.13556 | -7.07 | -2.37 | -7.079723 | 85,263 |
COc1cc(C(=O)c2cc(Cl)ccc2N/C=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc(OC)c1OC | C01783398_decoy | MK14 | Decoy | 0 | -10.2409 | -6.24 | -5.78 | -5.903272 | 183,791 |
COc1ccc(C(=O)Oc2ccc([C@H]3N=C(O)c4c(sc5c4CC[NH+](C(C)C)C5)N3)cc2)cc1 | C15947091_decoy | MK14 | Decoy | 0 | -7.29281 | -5.23 | -1.92 | -3.798734 | 189,708 |
Cc1ccc(CC(=O)Nc2nnc(SC[C@H]3[NH+]=c4ccccc4=[NH+]C3=O)s2)cc1 | C63752026_decoy | MK14 | Decoy | 0 | -8.64344 | -6.31 | -1.22 | -4.295875 | 162,110 |
C1=C[C@@H]2c3cc(OCc4ccccc4)ccc3N[C@@H](c3c[nH]c4ccccc34)[C@H]2C1 | C14544980_decoy | MK14 | Decoy | 0 | -6.57523 | -5.73 | -0.83 | -3.317568 | 167,144 |
CC(C)(C)[C@@H]1CCc2c(sc3nc(-c4cc(Br)cc([N+](=O)[O-])c4[O-])[nH]c(=O)c23)C1 | C65001944_decoy | MK14 | Decoy | 0 | -5.64154 | -6.21 | -0.44 | -3.070202 | 160,421 |
O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2 | C21240599_decoy | MK14 | Decoy | 0 | -6.2596 | -4.74 | -1.28 | -2.494881 | 172,745 |
CCCCCCN(C(=O)c1cccnc1)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1C | C36521202_decoy | MK14 | Decoy | 0 | -7.04972 | -4.11 | -5.5 | -3.526952 | 165,001 |
C[C@@H](O)C#CC(F)(F)F | C05531338_decoy | MK14 | Decoy | 0 | -5.10907 | -4.65 | -0.96 | -2.175623 | 170,226 |
CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1 | C03073719_decoy | MK14 | Decoy | 0 | -5.68403 | -4.74 | -3.9 | -2.680248 | 159,752 |
Cc1ccc([C@H](C)NC(=O)c2ccc(Br)c(N)c2)o1 | C40345980_decoy | WEE1 | Decoy | 0 | -7.29932 | -7.56 | -2.78 | -9.206598 | 115,632 |
Cc1ccsc1[C@@H]([C@H](C)[NH3+])N1CCC(C[NH+](C)C)CC1 | C43248664_decoy | CXCR4 | Decoy | 0 | -7.77327 | -6.3 | -2.1 | -4.22129 | 83,114 |
COc1ccc([C@H](c2sc3ncnn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1 | C22609462_decoy | MK14 | Decoy | 0 | -8.38965 | -5.35 | -1.97 | -4.207007 | 177,598 |
CCc1ccc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1 | C12628638_decoy | MK14 | Decoy | 0 | -5.5936 | -5.46 | -1.44 | -2.959039 | 188,636 |
COC(=O)c1c(NC(=O)CCSc2nnc3cc(C)c4cccc(C)c4n23)sc2c1CCCC2 | C40170497_decoy | MK14 | Decoy | 0 | -9.35873 | -4.66 | -3.51 | -4.056157 | 189,809 |
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO | C11592558_decoy | WEE1 | Decoy | 0 | -9.39492 | -4.85 | -2.09 | -5.367187 | 112,657 |
O=C(CSc1ccc(NCc2ccc3c(c2)OCO3)nn1)NCCc1ccc(Cl)cc1 | C64945245_decoy | MK14 | Decoy | 0 | -9.34544 | -5.85 | -1.42 | -4.529295 | 191,521 |
O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCC(N2CCNC2=O)CC1 | C58066058_decoy | MK14 | Decoy | 0 | -8.72726 | -6.47 | -1.99 | -5.016406 | 193,008 |
Cc1ccc(C)c(-n2ccnc2SCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)c1 | C16125287_decoy | WEE1 | Decoy | 0 | -8.16508 | -9.33 | -2.26 | -8.049629 | 113,269 |
O=C([C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1)N1CCCc2ccccc21 | C10812362_decoy | MK14 | Decoy | 0 | -7.22538 | -5.04 | -2.96 | -4.259775 | 185,083 |
C[C@H](c1nc2ccccc2c(=O)n1Cc1ccccc1)N(CC[NH+](C)C)C(=O)NC(C)(C)C | C35034907_decoy | MK14 | Decoy | 0 | -5.51017 | -3.98 | -2.79 | -2.878303 | 163,854 |
O=S(=O)(N[C@@H]1CCCC[C@H]1Nc1ccc(F)cc1)c1ccc(Cl)cc1 | C06809513_decoy | MK14 | Decoy | 0 | -7.3885 | -5.8 | -2.23 | -3.683886 | 178,130 |
C[C@H]1CCc2c(sc3nc(CSc4nnc(-c5ccncc5)n4C4CC4)nc(N)c23)C1 | C12533004_decoy | WEE1 | Decoy | 0 | -9.60802 | -9.65 | -4 | -7.10134 | 113,571 |
Cc1ccn(CC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)n1 | CHEMBL1209564_active | MK14 | Active | 1 | -7.30519 | -6.19 | -1.84 | -4.235177 | 157,590 |
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2csc(-c3ccsc3)n2)cc1 | C45631353_decoy | MK14 | Decoy | 0 | -8.29053 | -5 | -1.36 | -4.053886 | 192,048 |
Nc1c(C(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)cc(F)cc1[N+](=O)[O-] | C65924668_decoy | MK14 | Decoy | 0 | -3.77899 | -5.44 | -2.77 | -2.998357 | 193,618 |
Nc1c(-c2ccccc2)cnc2nc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)nn12 | C02508401_decoy | MK14 | Decoy | 0 | -7.32455 | -6.19 | -1.9 | -3.73826 | 192,275 |
CCO[C@@]1(C)O[C@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O1 | C05372751_decoy | MK14 | Decoy | 0 | -4.90309 | -6 | -3.6 | -4.037944 | 183,922 |
COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1 | C33026343_decoy | MK14 | Decoy | 0 | -9.1131 | -5.46 | -1.96 | -5.389676 | 185,945 |
CCCc1cc([C@H]2[NH+]=NC=C2c2ccc3c(c2)OCCCO3)c(O)cc1O | C39729622_decoy | MK14 | Decoy | 0 | -8.80977 | -5.08 | -1.5 | -3.947027 | 161,357 |
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(F)cc1Br | C46572695_decoy | MK14 | Decoy | 0 | -8.64597 | -5.35 | -5.42 | -4.621443 | 166,196 |
COc1cc([C@H]2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)cc(Br)c1OC(=O)c1ccc(C)cc1 | C08448836_decoy | MK14 | Decoy | 0 | -7.24923 | -5.11 | -2.49 | -3.249282 | 188,274 |
O=S1(=O)N=C2CCCCCN2[C@@H](c2ccc(Br)cc2)N1 | C02643765_decoy | MK14 | Decoy | 0 | -6.83119 | -5.34 | -0.56 | -2.507321 | 174,078 |
COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1OCc1ccccc1 | C21255488_decoy | MK14 | Decoy | 0 | -6.15138 | -5.7 | -2.57 | -3.312597 | 172,749 |
Cc1cc(C)n(-c2ccc(C(=O)NNC(=O)c3ccc4c(c3)OCO4)cc2)n1 | C15991388_decoy | WEE1 | Decoy | 0 | -8.06115 | -9.63 | -4.2 | -7.357601 | 112,383 |
O=C(CN1C=Nc2ccccc2S1(=O)=O)c1ccc(Br)cc1 | C65844590_decoy | MK14 | Decoy | 0 | -8.85676 | -7.57 | -0.07 | -12.188789 | 192,119 |
O=C(C[NH+]1CCC(NC(=O)CC2CCCCC2)CC1)NC[C@@H]1CCOC1 | C66886094_decoy | MK14 | Decoy | 0 | -7.85169 | -4.38 | -2.62 | -3.69827 | 188,917 |
O=C(C[NH+]1CCc2c([nH]c3ccccc23)[C@@H]1c1cc(Cl)cc2c1OCO2)Nc1ccc2c(c1)OCO2 | C39228655_decoy | MK14 | Decoy | 0 | -7.26268 | -6.13 | -3.55 | -3.740347 | 173,103 |
COc1ccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OC | C34920468_decoy | WEE1 | Decoy | 0 | -12.0866 | -5.34 | -2.85 | -5.890294 | 111,871 |
O=C([O-])Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccs1 | C13203043_decoy | MK14 | Decoy | 0 | -6.80657 | -5.08 | -2.26 | -4.333874 | 179,035 |
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1 | CHEMBL321494_active | MK14 | Active | 1 | -6.64694 | -5.43 | 0.54 | -3.330194 | 157,604 |
CC[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=S)NCC[NH+]1CCOCC1 | C08300496_decoy | CXCR4 | Decoy | 0 | -9.70288 | -7.41 | -2.93 | -8.277249 | 83,687 |
C#C[C@@]1(O)CC[C@@H]2[C@H]3CCc4cc(O)c(O)cc4[C@H]3CC[C@]21C | C44020723_decoy | MK14 | Decoy | 0 | -6.05192 | -4.81 | -0.42 | -1.872423 | 172,350 |
C[NH2+][C@@H](Cc1ccc(Br)s1)c1cc(Cl)c(OC)c(OC)c1 | C53830477_decoy | MK14 | Decoy | 0 | -8.25086 | -6.57 | -1.49 | -7.313791 | 164,464 |
CC[C@H](C)NC(=O)c1cc(NC(=O)Nc2ccc(F)c(F)c2)ccc1N1CCCCC1 | C00748634_decoy | WEE1 | Decoy | 0 | -8.75292 | -9.05 | -4.71 | -6.346533 | 113,241 |
CC1=C[C@@H](C[NH+]2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1 | C35442687_decoy | MK14 | Decoy | 0 | -9.09716 | -5.36 | -2.85 | -4.193048 | 176,138 |
Cc1ccc2nc([C@H](C)NC(=O)[C@H]3CN(C(=O)c4ccc(Cl)c(Cl)c4)CC34CC[NH2+]CC4)[nH]c2c1 | C44736970_decoy | WEE1 | Decoy | 0 | -9.489 | -9.93 | -2.69 | -7.525592 | 116,396 |
C[C@@H]1C[C@H]1[NH2+][C@](C)(C(=O)[O-])c1cc2cc(Br)ccc2o1 | C52301645_decoy | MK14 | Decoy | 0 | -5.14764 | -5.18 | 0.65 | -2.59058 | 159,367 |
Nc1c(-c2nc(-c3ccncc3)no2)nnn1-c1ccccc1C(F)(F)F | C04316750_decoy | WEE1 | Decoy | 0 | -7.76465 | -9.23 | -1.06 | -8.131197 | 112,354 |
CCCCCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1 | C39911995_decoy | MK14 | Decoy | 0 | -6.74031 | -6.6 | -1.9 | -4.07783 | 181,203 |
CC1=c2cc(C)ccc2=[NH+][C@H]1[C@H]1NC(CCN(C)C(=O)c2ccccc2C(F)(F)F)=NO1 | C65182726_decoy | MK14 | Decoy | 0 | -7.14843 | -6.53 | -3.57 | -4.676808 | 179,720 |
Cc1nc(Nc2nc(-c3ccccc3)cs2)n(Cc2ccccc2Cl)c(=O)c1Cc1ccccc1 | C16885740_decoy | MK14 | Decoy | 0 | -6.76561 | -5.99 | -3.69 | -3.704166 | 179,485 |
COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C)cc4)ccc32)cc1 | C38683309_decoy | MK14 | Decoy | 0 | -7.87921 | -6.8 | -1.92 | -5.482683 | 187,202 |
COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1O | C47152198_decoy | MK14 | Decoy | 0 | -8.0641 | -5.5 | -1.97 | -4.495677 | 164,317 |
C[C@H](Nc1nccc(-n2c(-c3ccc(F)cc3)nc3nc(N4CCN(C)CC4)ccc32)n1)c1ccccc1 | CHEMBL119952_active | MK14 | Active | 1 | -7.75686 | -6.16 | 0.23 | -4.053668 | 157,412 |
CCC[NH+](CCC)CCCN1C(=O)c2cc3sccc3n2C[C@]1(C)C(=O)NC1CCCCCC1 | C21526005_decoy | MK14 | Decoy | 0 | -7.29301 | -4.28 | -1.78 | -4.53053 | 165,237 |
CC(C)(NC(=O)NCCc1nccs1)c1ccc(Br)cc1 | C51757369_decoy | MK14 | Decoy | 0 | -5.86047 | -4.72 | -2.3 | -3.100935 | 177,904 |
CCN1C[C@H](C[NH+](C)CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)Oc2ccccc21 | C45569554_decoy | MK14 | Decoy | 0 | -8.85383 | -6.62 | -2 | -5.71023 | 167,962 |
CCCn1c(SCc2cc(=O)[nH]c3sc(C(=O)[O-])c(C)c23)nc2sc3c(c2c1=O)CCC3 | C13415967_decoy | WEE1 | Decoy | 0 | -9.15721 | -8.99 | -1.74 | -8.124169 | 116,648 |
O=C1NCc2c(-c3ccccc3Cl)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl | CHEMBL96487_active | MK14 | Active | 1 | -7.23776 | -4.97 | -0.39 | -3.208539 | 157,291 |
Cc1nc(C(F)(F)F)ccc1C(=O)NC[C@]1(O)CCCc2ccccc21 | C66930510_decoy | MK14 | Decoy | 0 | -5.66698 | -6.99 | -0.9 | -5.099357 | 173,619 |
CCC[NH2+][C@@H](c1cc2[nH]c(=O)[nH]c2cc1Br)C1CCC1 | C52094695_decoy | MK14 | Decoy | 0 | -6.55028 | -4.59 | -1.34 | -3.116193 | 166,145 |
C[C@@H]1CCC[C@@H]([NH2+][C@H]2C(=O)Nc3cc(Br)ccc32)C1 | C37253898_decoy | MK14 | Decoy | 0 | -6.09042 | -4.46 | -0.03 | -2.617432 | 159,376 |
CN(C1CC[NH+](C)CC1)S(=O)(=O)c1c(N)cc(Br)cc1Br | C37055557_decoy | MK14 | Decoy | 0 | -5.96579 | -4.14 | -2.35 | -2.647219 | 158,386 |
CN(C)C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl | C03130759_decoy | MK14 | Decoy | 0 | -6.23736 | -3.8 | -1.65 | -3.000822 | 178,573 |
O=C1N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1 | C11990638_decoy | MK14 | Decoy | 0 | -5.91803 | -4.93 | -0.8 | -3.016604 | 183,328 |
Cn1c2cc(S(=O)(=O)NCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O | CHEMBL514192_active | WEE1 | Active | 1 | -11.2322 | -12.18 | -0.9 | -15.435566 | 110,846 |
Cc1ccc(CC(=O)N2C[C@H](C(=O)N[C@H](C)c3c(C)n[nH]c3C)C3(CC[NH2+]CC3)C2)cc1 | C44714308_decoy | MK14 | Decoy | 0 | -7.62111 | -6.89 | -3.57 | -5.424358 | 166,755 |
CC[NH2+]CCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl | C13734938_decoy | MK14 | Decoy | 0 | -9.93804 | -6.47 | -0.98 | -13.686458 | 164,767 |
Cc1ccc(S(=O)(=O)N[C@@H](C)C[C@H]2CN(Cc3ccccc3)c3ccc(Br)cc32)cc1 | C27690994_decoy | MK14 | Decoy | 0 | -7.7731 | -5.44 | -2.13 | -3.816585 | 179,494 |
Cc1ccc(S(=O)(=O)/N=C2\[NH+]=c3ccccc3=[NH+][C@@H]2Nc2ccc(Cl)c(Cl)c2)cc1C | C38980253_decoy | MK14 | Decoy | 0 | -6.14162 | -5.21 | -2.19 | -2.940992 | 189,397 |
NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1 | CHEMBL1092324_active | CXCR4 | Active | 1 | -8.35073 | -8.57 | -3.91 | -9.908536 | 82,619 |
CNC(=O)[C@H]1CCCCN1c1cc(Cl)ccc1C(N)=S | C62788338_decoy | WEE1 | Decoy | 0 | -8.96099 | -7.64 | -2.87 | -11.099869 | 112,800 |
[NH3+][C@@H](Cc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1Cl | C38129075_decoy | MK14 | Decoy | 0 | -4.61685 | -4.25 | -2.86 | -2.396444 | 168,090 |
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