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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[C@@]12CC[C@@H]3[C@H](C[C@H]4OC[C@@]35CC[C@H](O)C[C@@]45Br)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 | C43707342_decoy | MK14 | Decoy | 0 | -8.53137 | -5.66 | -1.91 | -3.926033 | 160,364 |
C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C(F)(F)F)cc1 | C22573063_decoy | WEE1 | Decoy | 0 | -7.46124 | -7.93 | -1.65 | -6.905569 | 115,176 |
COC(=O)Cc1c(C)[nH+]c2ccc(Br)cc2c1NCCCO | C41473990_decoy | CXCR4 | Decoy | 0 | -8.70019 | -6.59 | -2.08 | -8.864325 | 85,998 |
COC[C@H](C)NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4ccc(C#N)cc4)ccc3C)c2c1C | CHEMBL262095_active | MK14 | Active | 1 | -8.67925 | -5.08 | -2.42 | -4.632205 | 157,531 |
CN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NCC(=O)NCCc1cccs1 | C21919669_decoy | MK14 | Decoy | 0 | -6.01716 | -5.4 | -4.03 | -4.151055 | 161,635 |
CCS(=O)(=O)C1=NN2C(=[NH2+])/C(=C\c3cc(C)n(-c4ccc(OC)cc4)c3C)C(=O)N=C2S1 | C20208460_decoy | MK14 | Decoy | 0 | -8.31073 | -5.14 | -1.33 | -3.626682 | 168,615 |
[NH3+]C[C@H](c1cc(Br)c(Br)o1)N1CCCc2ccccc2C1 | C62944394_decoy | MK14 | Decoy | 0 | -7.81158 | -5.08 | -1.34 | -3.412563 | 171,917 |
O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1nonc1-c1ccc2c(c1)CCCC2 | C47133697_decoy | MK14 | Decoy | 0 | -9.27157 | -6.75 | -3.37 | -5.578215 | 168,062 |
Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1NCC(=O)Nc1ccccc1C(=O)NC1CC1 | C58323585_decoy | WEE1 | Decoy | 0 | -7.85855 | -9.07 | -3.6 | -7.146395 | 111,346 |
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@]3(C)CCC[C@H](C)C3=C[C@@H]21 | C43742839_decoy | MK14 | Decoy | 0 | -8.02973 | -4.68 | -3.58 | -3.228368 | 169,257 |
CC(C)N(C)S(=O)(=O)c1ccc(NCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1 | C25074135_decoy | MK14 | Decoy | 0 | -5.84083 | -5.79 | -5 | -3.188783 | 182,646 |
CCOc1ccc(Br)cc1C[NH2+]CCNCCO | C22075949_decoy | CXCR4 | Decoy | 0 | -7.65955 | -6.41 | -1.08 | -9.284098 | 84,639 |
NC(=O)c1c(/N=C/c2ccc(O)cc2O)sc2c1CCCC2 | C59466215_decoy | MK14 | Decoy | 0 | -8.34375 | -4.49 | -1.14 | -3.267281 | 176,567 |
C[C@H](CC(=O)N1CCN(c2ccccc2C#N)CC1)NC(=O)C1CCCCC1 | C66360249_decoy | MK14 | Decoy | 0 | -8.22202 | -5.28 | -2.26 | -4.139074 | 190,818 |
CCCn1c(S[C@@H](C)C(=O)NCCc2ccc(OC)cc2)nc2cc(S(N)(=O)=O)ccc21 | C18522741_decoy | MK14 | Decoy | 0 | -8.47491 | -6.48 | -2.42 | -5.624149 | 186,740 |
O=C(NCCCc1nnc2n1CCCCC2)Nc1cccc2c1CCCC2 | C67252104_decoy | MK14 | Decoy | 0 | -8.0785 | -5.86 | -2.76 | -5.085577 | 178,820 |
CC[NH+](CC)CCNC(=O)[C@H]1CN(C(=O)c2ccccc2C)CC12CC[NH2+]CC2 | C39626630_decoy | CXCR4 | Decoy | 0 | -9.0263 | -8.66 | -0.48 | -9.597224 | 84,944 |
CCOc1cc(/C=N/NC2=[NH+][C@@H]3[NH+]=c4ccccc4=C3N=N2)cc(Br)c1O | C39395124_decoy | MK14 | Decoy | 0 | -9.46835 | -5.61 | -1.43 | -4.689569 | 167,197 |
CN(C)c1cc(CNC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc[nH+]1 | C47582167_decoy | MK14 | Decoy | 0 | -8.16606 | -6.93 | -1.54 | -5.575283 | 190,997 |
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H](C)c2cccc3ccccc23)C1=O | C08502900_decoy | MK14 | Decoy | 0 | -4.73999 | -5.41 | -1.81 | -3.040893 | 193,331 |
CCOC(=O)c1cc(C(=O)OC)c(C)[nH+]c1N1CCC([NH2+][C@H]2CCCC[C@H]2O)CC1 | C04299533_decoy | MK14 | Decoy | 0 | -7.34466 | -5.41 | -1.63 | -4.782214 | 160,172 |
C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC)cc1 | C16116162_decoy | MK14 | Decoy | 0 | -6.76224 | -4.64 | -3.03 | -3.272261 | 169,040 |
Cc1ccccc1[C@@H]1c2ccsc2CC[NH+]1CC(=O)N1CCCN(C(=O)CSc2ccccc2)CC1 | C34788136_decoy | MK14 | Decoy | 0 | -8.03478 | -5.56 | -1.78 | -4.895579 | 172,837 |
C[C@H]1CCC[NH+]([C@@H](C)CNC(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)C1 | C58407661_decoy | MK14 | Decoy | 0 | -8.95951 | -5.09 | -2.67 | -4.39472 | 169,645 |
FC(F)Oc1ccc([C@@H]2[NH2+]Cc3ccccc3-n3cccc32)cc1 | C00108170_decoy | MK14 | Decoy | 0 | -5.49676 | -8.66 | -0.26 | -3.911542 | 165,925 |
CC(=O)Nc1cccc(NC(=O)c2nnn(-c3nc4c(s3)CCCC4)c2C)c1 | C56933984_decoy | WEE1 | Decoy | 0 | -9.38613 | -8.6 | -1.17 | -14.176743 | 112,275 |
Cc1ccc(NC(=O)CSc2nc3cc(C(=O)[O-])ccc3c(=O)n2-c2ccc(F)cc2)c(F)c1 | C13266873_decoy | WEE1 | Decoy | 0 | -6.94589 | -9.54 | -5.36 | -7.640144 | 116,713 |
CC[C@@H]1NN=C(NC(=O)CCC2=c3ccccc3=[NH+][C@H]2c2ccc(F)cc2)S1 | C63830743_decoy | MK14 | Decoy | 0 | -8.61831 | -5.29 | -3.32 | -4.075227 | 168,515 |
CCc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(Br)c2)cc1 | C20881978_decoy | MK14 | Decoy | 0 | -6.40445 | -5.08 | -2.45 | -2.856371 | 175,590 |
Cc1ccc2[nH+]c(CNc3ccccc3S[C@H](C)CC#N)cc(=O)n2c1 | C66860979_decoy | CXCR4 | Decoy | 0 | -8.65783 | -6.96 | -1.44 | -7.513807 | 82,926 |
Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)c3)nc2c1 | C08833160_decoy | WEE1 | Decoy | 0 | -9.3607 | -10.19 | -2.39 | -9.208857 | 116,208 |
CCc1cc2c(Sc3nnc(SC)s3)ncnc2s1 | C43535822_decoy | MK14 | Decoy | 0 | -8.65267 | -6.19 | -0.08 | -7.435787 | 191,450 |
COc1ccccc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2o/c1=[NH+]\NS(=O)(=O)c1ccc(C)cc1 | C59170739_decoy | WEE1 | Decoy | 0 | -8.59749 | -7.6 | -2.14 | -6.077239 | 116,399 |
CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN21 | C35374547_decoy | MK14 | Decoy | 0 | -6.47498 | -5.18 | -3.2 | -3.76386 | 160,356 |
Nn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(OC(F)F)cc1 | C23648581_decoy | MK14 | Decoy | 0 | -6.64668 | -5.78 | -1.29 | -3.692271 | 181,240 |
COc1ccc2[nH]cc(CC[NH2+]C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@H](C)[C@@]56O[C@H]6[C@H]34)c2c1 | C01866878_decoy | MK14 | Decoy | 0 | -8.02516 | -5.81 | -3.02 | -4.624025 | 161,726 |
C=C(C)C[NH+]1CCN(c2nc(SCC(=O)N3CCCCC3)nc3sc4c(c23)CCCC4)CC1 | C34756635_decoy | MK14 | Decoy | 0 | -8.99092 | -5.23 | -2.16 | -4.240054 | 191,741 |
C[C@@H](NC(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)CCCC2 | C12993062_decoy | WEE1 | Decoy | 0 | -8.08817 | -10.96 | -3.89 | -8.332713 | 111,658 |
Nc1nc(Cl)cc(N2CCC[C@@H](c3nc4ccccc4o3)C2)n1 | C40555452_decoy | MK14 | Decoy | 0 | -7.90494 | -5.25 | -1.15 | -3.348962 | 193,608 |
NS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cc1 | C25376255_decoy | MK14 | Decoy | 0 | -6.44967 | -5.01 | -1.68 | -3.219584 | 158,433 |
CCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2[C@H]1c1ccc(C)cc1 | C39914302_decoy | MK14 | Decoy | 0 | -6.63665 | -4.68 | -1.1 | -3.185271 | 186,455 |
CCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1Cl | C39869048_decoy | MK14 | Decoy | 0 | -7.97164 | -4.63 | -2.75 | -3.815916 | 174,261 |
O=C(NCCCc1nnc2n1CCCCC2)C1(c2ccc(F)cc2)CCCC1 | C67192205_decoy | MK14 | Decoy | 0 | -7.34219 | -6.73 | -0.73 | -4.173011 | 173,871 |
C[C@@H](NC(=O)Nc1cccc2c1CCCC2)c1cccc(NS(C)(=O)=O)c1 | C48052399_decoy | WEE1 | Decoy | 0 | -7.77613 | -10.4 | -1.76 | -8.149186 | 115,432 |
CC(C)(C)c1ccc(COc2ccccc2[C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1 | C40923614_decoy | MK14 | Decoy | 0 | -5.77715 | -6.05 | -1.76 | -3.437752 | 177,463 |
O=c1c2ccccc2nc2n1CCCN2CCOc1ccc2ccccc2c1 | C09482782_decoy | MK14 | Decoy | 0 | -6.14566 | -5.64 | -1.87 | -3.447231 | 171,992 |
O=C([O-])/C=C/c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc1 | C13360585_decoy | WEE1 | Decoy | 0 | -8.73726 | -8.64 | -2.63 | -7.798242 | 112,894 |
O=C1CCCC2=C1[C@@H](C1=CC=[NH+]C1)N1NC(SC(c3ccccc3)c3ccccc3)=N[C@@H]1N2 | C39916073_decoy | MK14 | Decoy | 0 | -7.16626 | -5.89 | -1.21 | -3.815447 | 190,253 |
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(CC)ccc21 | C09275915_decoy | MK14 | Decoy | 0 | -8.47115 | -4.84 | -1.57 | -3.774149 | 170,332 |
C[C@@H](c1ccc(S(C)(=O)=O)cc1)[NH+](C)Cc1nc(N)c2c3c(sc2n1)CCCCC3 | C30004720_decoy | WEE1 | Decoy | 0 | -8.59668 | -8.94 | -1.66 | -12.227471 | 112,162 |
CCOC(=O)c1c(NC(C)=O)sc2c(O[C@@H](C)C(=O)Nc3ccccc3C)c(Br)ccc12 | C33113665_decoy | WEE1 | Decoy | 0 | -9.12735 | -8.26 | -1.84 | -8.073923 | 111,922 |
CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 | C09791231_decoy | WEE1 | Decoy | 0 | -8.28128 | -9.9 | -2.21 | -8.164337 | 114,558 |
COCC/[NH+]=C(/N)NCC(C)(C)c1ccc(Br)cc1 | C66243236_decoy | CXCR4 | Decoy | 0 | -8.65791 | -6.31 | -0.84 | -7.278129 | 84,535 |
C[C@@H](NC(=O)[C@H]1CCC[NH+](Cc2ccc(Br)cc2)C1)c1ccc(N2CCCCC2)cc1 | C44854699_decoy | WEE1 | Decoy | 0 | -9.23888 | -6.86 | -2.19 | -6.182471 | 116,087 |
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 | C00861448_decoy | MK14 | Decoy | 0 | -7.52369 | -4.91 | -1.98 | -3.798847 | 191,632 |
O=C(O[C@@H]1C=C[C@H]2C=C[C@@H]3C=C[C@H]1[C@H]32)c1ccc([N+](=O)[O-])cc1 | C43761915_decoy | MK14 | Decoy | 0 | -6.93881 | -7.52 | -0.87 | -11.47684 | 188,506 |
NC(=O)CSc1ccccc1NC(=O)C[NH+]1CCC[C@H]1c1cccs1 | C17288621_decoy | MK14 | Decoy | 0 | -8.3487 | -7.04 | -1.74 | -8.106399 | 166,149 |
CC[C@@H]([NH3+])[C@H](Sc1n[nH]c(=O)n1CC)c1ccc(Br)s1 | C61594293_decoy | MK14 | Decoy | 0 | -7.9616 | -5.1 | -2.26 | -3.958996 | 166,151 |
CC[C@H](C(=O)N(C)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(N(C)C)cc1)c1ccccc1 | C36527674_decoy | MK14 | Decoy | 0 | -6.91093 | -5.95 | -2.76 | -5.27342 | 165,002 |
CC[C@H]([NH3+])[C@H](Oc1ccccc1I)c1cccc(OC)c1 | C43031111_decoy | MK14 | Decoy | 0 | -7.43834 | -5.36 | -3.37 | -3.75501 | 169,103 |
COc1ccc(Cn2cnc3oc(C)c(C(=O)Nc4sc5c(c4C(N)=O)CCCC5)c3c2=O)cc1 | C41024569_decoy | MK14 | Decoy | 0 | -8.57611 | -8.65 | -2.33 | -8.0396 | 191,216 |
O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)cc1 | C46718438_decoy | WEE1 | Decoy | 0 | -8.22175 | -8.42 | -2.99 | -7.135119 | 114,143 |
O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccc(Cl)cc3)C[C@H]12 | C35894731_decoy | MK14 | Decoy | 0 | -9.0048 | -5.73 | -2.43 | -4.466093 | 190,200 |
Cc1[nH]c2ccccc2c1/C=N\NC(=O)[C@H]1C[C@H]1c1ccccc1 | C44924074_decoy | MK14 | Decoy | 0 | -5.90819 | -5.42 | -1.1 | -3.113584 | 159,850 |
Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/[NH+]=C/c2c([O-])ccc3ccccc23)c(C)c1 | C12621618_decoy | MK14 | Decoy | 0 | -6.01393 | -6.16 | -3.65 | -4.159309 | 181,049 |
O=C(NCc1ccc(F)cc1)[C@H]1N[C@H](CC2=c3ccccc3=[NH+]C2)NO1 | C63294893_decoy | MK14 | Decoy | 0 | -7.88974 | -4.87 | -1.19 | -3.458272 | 166,554 |
c1ccc2c(c1)nnn2[C@@H](c1ccc([C@@H](N2CC[NH2+]CC2)n2nnc3ccccc32)cc1)N1CC[NH2+]CC1 | C22937522_decoy | MK14 | Decoy | 0 | -7.18204 | -6.06 | -3.54 | -3.715286 | 163,526 |
Cc1ccc([C@H]2CC(c3cccs3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 | C28160145_decoy | MK14 | Decoy | 0 | -8.60638 | -6.14 | -3.87 | -5.316357 | 179,547 |
CCc1ccc(S(=O)(=O)N(C)c2cc(C)ccc2C)s1 | C48655912_decoy | MK14 | Decoy | 0 | -6.75474 | -1.22 | -3.34 | -2.080424 | 187,603 |
Cc1cccc(C)c1OCc1cc(=O)n2c3c(sc2n1)CCCC3 | C08603574_decoy | MK14 | Decoy | 0 | -8.41858 | -8.44 | -1.01 | -10.472122 | 191,445 |
O=S(=O)(c1ccc2nsc(/N=N/c3ccc(O)c(Cl)c3Cl)c2c1)N1CCOCC1 | C16431371_decoy | MK14 | Decoy | 0 | -10.2462 | -5.16 | -2.59 | -4.971146 | 168,239 |
NC(=O)N[C@@H](CC(=O)Nc1ccccc1N1CCCCC1)c1ccc(Cl)cc1 | C21045035_decoy | MK14 | Decoy | 0 | -6.41659 | -5.17 | -2.3 | -3.519359 | 160,587 |
C[NH+]1C[C@H]2[C@@H](c3cccnc3)N[C@](CO)(CC3=c4ccccc4=[NH+]C3)[C@H]2C1 | C65454313_decoy | MK14 | Decoy | 0 | -8.48662 | -5.2 | -3.82 | -3.780537 | 162,071 |
COCCCN(C(=O)COc1ccc(C(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C14734559_decoy | MK14 | Decoy | 0 | -6.7967 | -5.62 | -3.93 | -4.741594 | 184,982 |
CC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c(Br)c1 | C02866159_decoy | WEE1 | Decoy | 0 | -9.36775 | -8.77 | -1.1 | -9.594236 | 113,882 |
O=C([C@H]1Cc2ccccc2S1)N1CCC[C@H]1c1cccc2c1OCCO2 | C66770891_decoy | MK14 | Decoy | 0 | -7.76214 | -5.98 | -1.17 | -3.72961 | 174,217 |
Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@@H](C(C)(C)C)C3)oc2ccccc12 | C39836557_decoy | WEE1 | Decoy | 0 | -9.16173 | -11.13 | -1.96 | -9.93269 | 116,241 |
O=C(CS[C@@H]1NN=C(NC2CCCCC2)S1)C1=c2ccccc2=[NH+]C1 | C40034068_decoy | MK14 | Decoy | 0 | -8.50541 | -5.38 | -2.41 | -4.481584 | 169,633 |
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)N1CC[C@H](C)Sc4ccccc41)(C3)C2 | C24853843_decoy | MK14 | Decoy | 0 | -6.88793 | -6.63 | -3.28 | -3.795817 | 181,358 |
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1 | C09545066_decoy | MK14 | Decoy | 0 | -7.62199 | -6.72 | -2.02 | -4.103619 | 173,129 |
CC(=O)NNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1 | C44453233_decoy | MK14 | Decoy | 0 | -9.94827 | -5.62 | -1.42 | -4.611148 | 192,009 |
Cc1ccc(NC(=O)[C@@]23CC[C@@](C)(/C(=N/O)C2)C3(C)C)cc1C | C33960366_decoy | WEE1 | Decoy | 0 | -8.17691 | -6.67 | -1.21 | -5.146696 | 114,625 |
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O | C11496206_decoy | MK14 | Decoy | 0 | -6.04944 | -6.36 | -2.07 | -4.109435 | 164,378 |
Cc1ccc2nc(CNc3cc(Br)ccc3C)cc(=O)n2c1 | C55870825_decoy | MK14 | Decoy | 0 | -8.03217 | -4.84 | -1.36 | -3.365784 | 159,765 |
CCC[NH2+][C@H](CC[NH+]1CCC(C[NH+](C)C)CC1)C(C)(C)C | C54028683_decoy | CXCR4 | Decoy | 0 | -7.74702 | -5.67 | -3.59 | -7.379414 | 83,755 |
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 | C05276089_decoy | MK14 | Decoy | 0 | -6.52128 | -4.64 | -1.67 | -2.469328 | 172,324 |
COc1ccc([C@@H]2[NH2+]CCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1COc1ccccc1F | C02119064_decoy | MK14 | Decoy | 0 | -9.33196 | -7.13 | -2.61 | -5.966452 | 170,726 |
C[C@@H](NC(=O)CSC1[NH+]=c2ccccc2=[NH+]1)c1ccc2c(c1)OCCO2 | C63751057_decoy | CXCR4 | Decoy | 0 | -8.33551 | -8.66 | -1.2 | -9.408819 | 85,219 |
O=C(Nc1cnc2ccccc2c1)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1 | C67427305_decoy | MK14 | Decoy | 0 | -6.47301 | -6.1 | -1.15 | -3.369237 | 173,720 |
CCOc1cc(Br)cc(/C=C/c2ccc3cccc(O)c3n2)c1O | C04755084_decoy | MK14 | Decoy | 0 | -9.7693 | -6.18 | -1.18 | -5.318548 | 165,775 |
CCC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)c2C#N)C1 | C01833705_decoy | MK14 | Decoy | 0 | -10.9956 | -4.66 | -1.94 | -5.641146 | 181,224 |
Cc1ccc(OCC(=O)NNC(=O)COc2ccc3ccccc3c2)c(Br)c1 | C12582014_decoy | MK14 | Decoy | 0 | -6.27487 | -3.49 | -1.95 | -3.047702 | 178,382 |
O=C(CCCC[C@H]1CCSS1)NNC(=O)c1ccc(-c2ccc(F)cc2)s1 | C22698895_decoy | MK14 | Decoy | 0 | -10.7849 | -4.82 | -1.48 | -5.631456 | 169,892 |
CCN(CC)C(=O)C[NH+]1CCN(c2nc(SCc3ccc(C)cc3C)nc3sc4c(c23)CCC4)CC1 | C34757562_decoy | MK14 | Decoy | 0 | -9.67634 | -5.02 | -2.79 | -5.376628 | 187,949 |
CC[C@@H](C)[C@@H](NC(=O)N1CCc2[nH]c[nH+]c2[C@@H]1c1cc(Cl)ccc1F)C(=O)OC | C36569527_decoy | MK14 | Decoy | 0 | -6.61212 | -4.37 | -2.72 | -3.164577 | 182,486 |
CC[NH+](CC)CCCn1c(C)cc2c(c1=O)[C@@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2 | C09329583_decoy | CXCR4 | Decoy | 0 | -8.32195 | -7.02 | -2.77 | -7.52644 | 84,289 |
CN1Cc2c(N3CCOCC3)[nH+]c3sc(C(=O)NN)c(N)c3c2CC1(C)C | C20264237_decoy | CXCR4 | Decoy | 0 | -9.4354 | -8.67 | -1.52 | -9.899469 | 83,250 |
Cc1cc(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)NC(C)C)c2c3c(c(=O)oc2c1)CCC3 | C13608148_decoy | MK14 | Decoy | 0 | -8.04337 | -4.21 | -2.31 | -3.903638 | 183,986 |
COc1ccc(OC[C@@H](O)C[NH+](C)C)c(C[NH2+]Cc2cc(F)ccc2F)c1 | C12057269_decoy | CXCR4 | Decoy | 0 | -7.93326 | -7.01 | -1.68 | -7.370624 | 83,990 |
C/C(=N/NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C | C12655693_decoy | WEE1 | Decoy | 0 | -8.37495 | -8.47 | -1.47 | -6.422005 | 116,664 |
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