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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1c(C#N)c(NC(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)n(Cc2ccccc2)c1C | C21737080_decoy | MK14 | Decoy | 0 | -8.50663 | -4.88 | -3.51 | -4.705655 | 166,440 |
FC(F)(F)[C@H]1CCCC[C@H]1[NH2+]Cc1ccc(Br)o1 | C37099660_decoy | MK14 | Decoy | 0 | -7.02991 | -3.77 | -3.65 | -2.417647 | 171,128 |
C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C3CCCCC3)C2=O)CC1 | C01247351_decoy | MK14 | Decoy | 0 | -6.42795 | -5.17 | -2.09 | -2.782373 | 168,525 |
Cc1ccc2nc(NCC(C)C)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1 | C02256205_decoy | MK14 | Decoy | 0 | -8.74765 | -4.86 | -4.7 | -3.874029 | 192,930 |
COc1ccc(C2=N/C(=C/c3cc(C)n(-c4cc(C)on4)c3C)C(=O)O2)cc1 | C24985665_decoy | MK14 | Decoy | 0 | -7.2618 | -5.11 | -1.49 | -4.064014 | 171,795 |
CCOc1cc(/C=C2/C(=O)NC(=O)N=C2[O-])cc(Br)c1OCc1ccc(Cl)cc1 | C27532440_decoy | MK14 | Decoy | 0 | -6.67921 | -4.92 | -1.74 | -3.389373 | 177,848 |
C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@@H](C)[C@@H]2[C@H]1O | C15709097_decoy | WEE1 | Decoy | 0 | -8.6159 | -7.49 | -3 | -11.180043 | 112,967 |
CC(=O)N[C@@H]1Nc2ccc(CC(=O)NCCC3=c4cc(Cl)ccc4=[NH+]C3)cc2S1 | C64491146_decoy | CXCR4 | Decoy | 0 | -9.19297 | -9.31 | -2.45 | -9.044352 | 84,880 |
O=C(CCCc1c[nH]c2ccccc12)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12 | C10692027_decoy | MK14 | Decoy | 0 | -8.55613 | -6.12 | -2.58 | -5.395704 | 191,336 |
C1CCCCC[C@@H]2O[C@H]([NH2+][C@H]3CC[C@@H]4CCCCCCCCCC[C@H]4O3)CC[C@@H]2CCCC1 | C12339407_decoy | MK14 | Decoy | 0 | -8.92195 | -5.88 | -2.71 | -2.840969 | 187,880 |
COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1cccc(C)c1 | C40733284_decoy | WEE1 | Decoy | 0 | -8.69188 | -8.96 | -2.27 | -7.478491 | 112,035 |
CC[C@@H](C(=O)Nc1scc(-c2ccc(C)cc2)c1C(N)=O)n1c(=O)cc(C)c2cc(C)cc(C)c21 | C32527474_decoy | WEE1 | Decoy | 0 | -7.88143 | -9.39 | -4.35 | -7.583604 | 114,278 |
O=C(/C=C/c1ccccc1)Oc1ccccc1-c1nc2ccc(Br)cn2c1NC1CCCCC1 | C35191129_decoy | MK14 | Decoy | 0 | -6.92018 | -5.44 | -3.31 | -3.605276 | 175,742 |
Cc1ccc(C)c(NC(=O)CSc2n[nH]c(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1 | C59310303_decoy | MK14 | Decoy | 0 | -7.50343 | -3.81 | -2.82 | -4.060074 | 159,267 |
COc1ccc(CNS(=O)(=O)c2ccc(N)cc2)c(OCC[NH+](C)C)c1 | C11852019_decoy | MK14 | Decoy | 0 | -8.34981 | -6.24 | -1.34 | -4.4084 | 189,025 |
COc1ccc([C@H](Nc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)c2[nH+]ccn2C)cc1 | C45615277_decoy | MK14 | Decoy | 0 | -6.2606 | -5.19 | -3.58 | -3.048349 | 190,204 |
CCC[NH+]1CCN(C(=O)[C@@H](C)C2CCN(C(=O)[C@@H]3C=c4cc(Cl)ccc4=[NH+]3)CC2)CC1 | C63739593_decoy | CXCR4 | Decoy | 0 | -8.29313 | -7.14 | -2.95 | -3.315286 | 85,270 |
CC[NH+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1 | C12635544_decoy | MK14 | Decoy | 0 | -6.54342 | -5.61 | -2.56 | -3.900272 | 168,784 |
CC[NH2+][C@@H](c1ccccc1I)c1cc(C)oc1C | C43612174_decoy | MK14 | Decoy | 0 | -5.9214 | -4.01 | -0.87 | -2.687252 | 171,144 |
C[C@@H](CC#N)Sc1ccccc1NC(=O)NC[C@H](O)C1CCCCC1 | C66954343_decoy | MK14 | Decoy | 0 | -7.85244 | -5.02 | -2.89 | -5.036721 | 166,215 |
CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC([N-]/N=C3/CCCCCCCCCC[C@H]3C)=NC2=O)cc1 | C22505969_decoy | WEE1 | Decoy | 0 | -9.19445 | -8.45 | -3.28 | -8.732587 | 115,499 |
CC[NH+](CC)CCN1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(C(=S)Nc1ccc(OC)cc1)CC2 | C36027032_decoy | CXCR4 | Decoy | 0 | -11.1672 | -9 | -2.7 | -8.898862 | 82,810 |
CC(C)(C)NC(=O)CN1CCN(C(=O)CS[C@H]2NN=C(C3=c4ccccc4=[NH+]C3)N2C2CC2)CC1 | C39939408_decoy | MK14 | Decoy | 0 | -8.9266 | -6.21 | -3.17 | -5.69641 | 163,265 |
O=C(CSC1=N[C@H]2[NH+]=c3ccc(F)cc3=C2N=N1)NC12CC3CC(CC(C3)C1)C2 | C39981241_decoy | MK14 | Decoy | 0 | -6.28774 | -7.35 | -4.06 | -4.556351 | 161,000 |
Cc1cccc([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])[NH+]2CCC(C)CC2)c1 | C23666903_decoy | MK14 | Decoy | 0 | -7.72512 | -4.74 | -4.11 | -3.465244 | 167,847 |
CCC[C@@H](c1nnnn1C1CCCC1)[NH+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1 | C13500156_decoy | MK14 | Decoy | 0 | -7.16819 | -6.31 | -2.49 | -4.003668 | 180,735 |
CCCCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3ccc(C(C)C)cc3)C3CCCC3)CC2)cc1 | C36311788_decoy | MK14 | Decoy | 0 | -9.76555 | -6.04 | -1.75 | -5.685832 | 161,553 |
CN(C(=O)/C=C/c1ccccc1OC(F)F)C1C2CC3CC(C2)CC1C3 | C36748192_decoy | MK14 | Decoy | 0 | -7.54106 | -0.44 | -1.64 | -2.429969 | 174,697 |
CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(F)cc3s2)cc1 | C36637325_decoy | MK14 | Decoy | 0 | -6.66915 | -4.81 | -2.27 | -3.592332 | 192,843 |
Cc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)c2ccccc2)cc1 | C00831409_decoy | MK14 | Decoy | 0 | -8.76675 | -4.75 | -3.87 | -5.539493 | 178,722 |
C[C@H](SCc1ccccc1)C(=O)N/N=C/c1ccc2c(c1)Cc1ccccc1-2 | C59158856_decoy | MK14 | Decoy | 0 | -8.51302 | -5.97 | -2.07 | -3.963845 | 185,369 |
CCc1ccccc1NC(=O)[C@H](C)S(=O)(=O)c1cccc(OC)c1 | C47641416_decoy | CXCR4 | Decoy | 0 | -7.44446 | -7.96 | -2.22 | -3.914435 | 84,419 |
C[C@@H](Sc1nc(N)c2ccsc2n1)C(=O)Nc1ccc(F)cc1 | C09603346_decoy | MK14 | Decoy | 0 | -7.24719 | -7.48 | -0.49 | -6.591234 | 190,380 |
Cc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)c(C)n1-c1ccccc1Cl | C33659710_decoy | MK14 | Decoy | 0 | -9.0307 | -6.38 | -2.31 | -4.763541 | 186,460 |
CC1=C[C@H](C(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccccc3)C2)N=N1 | C39344716_decoy | MK14 | Decoy | 0 | -5.75688 | -4.14 | -1.66 | -3.59424 | 174,549 |
Cc1sc2nc([C@H](C)Sc3nnc(COc4ccc(C(C)C)cc4)n3N)[nH]c(=O)c2c1C | C17190779_decoy | MK14 | Decoy | 0 | -9.75999 | -6.37 | -3.26 | -5.529711 | 186,813 |
O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1sc2ccccc2c1Cl | C12502489_decoy | MK14 | Decoy | 0 | -9.87873 | -6.16 | -1.09 | -4.818126 | 178,726 |
O=c1[nH]c2cc(Br)c([C@@H](Cl)c3ccoc3)cc2[nH]1 | C52095067_decoy | MK14 | Decoy | 0 | -5.78151 | -4.24 | -1.2 | -2.469196 | 159,059 |
Cc1cc(C(=O)N2C[C@H](C(=O)NCc3cccc(C)c3C)C3(CC[NH2+]CC3)C2)ccc1Br | C39667559_decoy | WEE1 | Decoy | 0 | -9.1469 | -10.11 | -4 | -9.101977 | 114,537 |
CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(C)cc2)CCO1 | C03999368_decoy | MK14 | Decoy | 0 | -6.20089 | -5.01 | -3.09 | -3.23525 | 167,223 |
C=NCCOC(c1ccc(Br)cc1)c1ccc(Br)cc1 | C07078411_decoy | MK14 | Decoy | 0 | -9.01623 | -4.51 | -0.73 | -4.619484 | 174,682 |
CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1cc2c(s1)CCCCC2 | C21970937_decoy | MK14 | Decoy | 0 | -9.30585 | -4.61 | -2.09 | -4.401535 | 178,594 |
Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc1[N+](=O)[O-] | C21254671_decoy | MK14 | Decoy | 0 | -5.79283 | -6.77 | -1.88 | -4.558063 | 177,444 |
NC(=O)c1c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)sc2c1CCC2 | C05399232_decoy | MK14 | Decoy | 0 | -9.34726 | -5.22 | -0.7 | -5.304213 | 159,524 |
COc1ccccc1[C@H](CNc1ncc([N+](=O)[O-])c(NC2CC2)n1)[NH+]1CCCC1 | C45724136_decoy | MK14 | Decoy | 0 | -7.47184 | -4.95 | -1.77 | -4.648764 | 183,510 |
Clc1ccccc1COc1cccc(OCC2=NN3[C@@H](NN[C@H]3[C@@H]3C=C(c4ccccc4)N=N3)S2)c1 | C38743105_decoy | MK14 | Decoy | 0 | -9.54865 | -6.35 | -2.93 | -4.68264 | 176,099 |
C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 | C24286608_decoy | WEE1 | Decoy | 0 | -8.77316 | -9.28 | -2.8 | -7.039119 | 114,125 |
CCc1ccc([C@H](C)NC(=O)[C@H]2CN(C(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)CC23CC[NH2+]CC3)cc1 | C39695933_decoy | WEE1 | Decoy | 0 | -8.20405 | -7.7 | -3.55 | -8.405327 | 111,299 |
C[C@@H]1c2cc(O)c(O)cc2CC[NH+]1CC(=O)Nc1ccc2c(c1)OCO2 | C39304169_decoy | MK14 | Decoy | 0 | -8.04293 | -5.05 | -0.58 | -3.552777 | 166,530 |
Cc1nc(C)c([C@H](C)[NH2+][C@@H](C)c2ccc(Cl)s2)c(=O)[nH]1 | C37643114_decoy | MK14 | Decoy | 0 | -7.60887 | -4.26 | -1.11 | -3.841552 | 159,087 |
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc4c(s3)CC[C@H](C)C4)CC2)cc1 | C12814422_decoy | WEE1 | Decoy | 0 | -10.4099 | -9.06 | -2.59 | -8.111871 | 113,315 |
Cc1cc(C)c(NC(=O)CNC(=O)CCc2ccc(C)c(Cl)c2)c(C)c1 | C14167178_decoy | MK14 | Decoy | 0 | -7.52444 | -5.6 | -2.38 | -4.300145 | 178,929 |
COc1ccccc1[C@@H]1[NH+]=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CC(C)(C)C2 | C04782817_decoy | MK14 | Decoy | 0 | -9.97026 | -6.48 | -2.96 | -5.23219 | 168,424 |
C[NH+]1CCN(c2cc(CNC(=O)/C=C/c3ccc(F)cc3)cc[nH+]2)CC1 | C47398313_decoy | CXCR4 | Decoy | 0 | -8.46057 | -8.66 | -1.54 | -7.45397 | 85,858 |
O=C(CCCSc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1 | C14360817_decoy | MK14 | Decoy | 0 | -7.56048 | -5.54 | -3.39 | -3.656618 | 175,932 |
CC(C)C[C@@H]([NH3+])C(=O)N1CCOCCOCCN(C(=O)[C@H]([NH3+])CC(C)C)CCOCC1 | C39988465_decoy | CXCR4 | Decoy | 0 | -8.16315 | -7.91 | -2.9 | -3.789029 | 83,265 |
C[C@@H]1CCN(C(=O)C(=O)NCC(N)=S)C1 | C40724916_decoy | CXCR4 | Decoy | 0 | -6.40938 | -5.98 | -1.4 | -6.588667 | 85,460 |
CCc1ccc(O[C@H]2COc3ccccc3[C@@H]2O)cc1 | C44196882_decoy | MK14 | Decoy | 0 | -7.49844 | -7.34 | -1.28 | -6.814343 | 185,808 |
O=C(/C=C/c1cccc2ccccc12)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1 | C13981838_decoy | WEE1 | Decoy | 0 | -9.14989 | -9.03 | -2.27 | -7.203473 | 114,371 |
CCC(C)(C)Nc1c(-c2ccccc2O)nc2ccc(Cl)cn12 | C00413731_decoy | MK14 | Decoy | 0 | -5.15848 | -4.37 | 0.01 | -2.650963 | 184,235 |
Cc1ccn2c(=O)nc(SCC(=O)N3CCCc4ccccc43)nc2c1 | C04503769_decoy | MK14 | Decoy | 0 | -6.3357 | -5.74 | -2.29 | -3.573398 | 171,742 |
C[C@@H]1[C@H](C)CCC[C@@H]1[NH2+]C[C@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1 | C06930438_decoy | MK14 | Decoy | 0 | -7.00801 | -5.35 | -3.67 | -3.867562 | 169,841 |
CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2cc(S(N)(=O)=O)ccc21 | C32877137_decoy | MK14 | Decoy | 0 | -7.79355 | -6.14 | -4.41 | -4.113002 | 163,503 |
CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2ccc(C)cc2)N(C(=O)C2CC2)CC3)o1 | C37604818_decoy | MK14 | Decoy | 0 | -6.07096 | -5.73 | -2.09 | -3.785183 | 166,258 |
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc4c(cc3C(=O)[O-])OCCO4)cc2)C[C@H](C)O1 | C13430036_decoy | WEE1 | Decoy | 0 | -9.09949 | -10.17 | -2.4 | -8.260124 | 114,168 |
COc1ccc(OC)c([C@@H]2CSC[C@@H](C(=O)NCCc3ccc(Cl)cc3Cl)[NH2+]2)c1 | C44167389_decoy | MK14 | Decoy | 0 | -8.22687 | -5.17 | -2.74 | -3.895991 | 189,613 |
N/C(COc1ccc(Cl)cc1Cl)=[NH+]/Nc1ncc(C(F)(F)F)cc1Cl | C08781616_decoy | MK14 | Decoy | 0 | -5.65359 | -4.79 | -1.37 | -2.86404 | 166,990 |
C[C@@H]1CCCC[NH+]1CCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 | C44326280_decoy | MK14 | Decoy | 0 | -7.17802 | -6.18 | -3.03 | -3.961331 | 162,166 |
COCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(Br)ccc21 | C09279604_decoy | MK14 | Decoy | 0 | -7.51217 | -4.82 | -1.08 | -4.186105 | 170,033 |
CC[C@]1(C2CC[NH+](C/C(C)=C/c3ccccc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O | C12038105_decoy | WEE1 | Decoy | 0 | -9.04417 | -8.32 | -1.77 | -7.614428 | 115,657 |
Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3\C[C@@H]4CC[C@@]3(C)C4(C)C)NC2=O)cc1 | C13016648_decoy | MK14 | Decoy | 0 | -7.1922 | -5.59 | -2.21 | -4.318435 | 177,143 |
Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCCC1=c2ccccc2=[NH+]C1 | C63679651_decoy | MK14 | Decoy | 0 | -7.82019 | -5.67 | -2.51 | -5.031801 | 183,117 |
COc1cc(C2=NN=C3OC(N)=C(C#N)[C@H](c4ccc(Br)cc4)[C@H]32)cc(OC)c1OC | C06239275_decoy | WEE1 | Decoy | 0 | -9.42895 | -8.66 | -1.74 | -8.849347 | 114,136 |
O=[N+]([O-])c1ccc2c(c1)S[C@@H](Sc1nc3ccccc3[nH]1)N2 | C39834397_decoy | MK14 | Decoy | 0 | -6.19938 | -4.84 | -1.16 | -3.009656 | 187,059 |
O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)C1CC[NH+](Cc2nc(-c3cccs3)no2)CC1 | C38872738_decoy | MK14 | Decoy | 0 | -8.13487 | -5.67 | -2.25 | -4.922768 | 161,595 |
O=C(Cc1csc(-c2ccccn2)n1)N1CCc2cc([N+](=O)[O-])ccc21 | C57836734_decoy | MK14 | Decoy | 0 | -4.91712 | -6.18 | -1.94 | -3.782055 | 171,806 |
COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C)cc4)ccc32)ccc1OCCC(C)C | C38660320_decoy | MK14 | Decoy | 0 | -9.29441 | -5.32 | -1.62 | -5.159247 | 180,648 |
COC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc4C3)C2=O)sc2c1CCCCC2 | C03423255_decoy | MK14 | Decoy | 0 | -10.1341 | -6.17 | -2.77 | -6.118944 | 181,604 |
Cc1cc2nc3sc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc(=O)n3c2cc1C | C33008969_decoy | MK14 | Decoy | 0 | -7.86371 | -5.66 | -1.91 | -3.900735 | 162,935 |
C=CCC1=C(C)[C@@H](O)CC1=O | C04794961_decoy | MK14 | Decoy | 0 | -5.64841 | -3.75 | -1.63 | -2.42552 | 170,227 |
C[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)c1ccc(Cl)cc1 | C13165101_decoy | MK14 | Decoy | 0 | -7.04283 | -6.86 | -0.77 | -6.435482 | 159,128 |
O=C1N=C2NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H](c3ccc(F)c(Br)c3)[C@H]2C(=O)N1 | C63637695_decoy | WEE1 | Decoy | 0 | -8.18593 | -5 | -1.33 | -4.245068 | 113,351 |
O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1Nc1nc2ccccc2s1 | C09914682_decoy | MK14 | Decoy | 0 | -9.35765 | -7.26 | -3.27 | -6.873342 | 192,686 |
O=C(CCn1c2ccccc2c2ccccc21)N/N=C/c1ccccc1O | C01214262_decoy | MK14 | Decoy | 0 | -7.86052 | -4.62 | -2.93 | -3.424829 | 186,899 |
CCCC(=O)Nc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)s1 | C09347458_decoy | MK14 | Decoy | 0 | -9.94698 | -6.81 | -3.78 | -6.414488 | 184,629 |
C[C@H]([NH3+])[C@](C)(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1 | C01563590_decoy | CXCR4 | Decoy | 0 | -7.92818 | -7.82 | -2.16 | -7.69307 | 84,240 |
Cc1n[nH]c(S[C@@H](C[NH3+])c2ccc(Br)cc2)n1 | C42959883_decoy | CXCR4 | Decoy | 0 | -9.48537 | -7.23 | -2.08 | -8.484731 | 84,513 |
Cc1ccc(C)c(N2CC[NH+]([C@@H]3CCCC[C@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)c1 | C09408728_decoy | MK14 | Decoy | 0 | -7.21961 | -5.33 | -2.37 | -3.459523 | 170,426 |
C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)/C=C/c1cc(Br)ccc1F | C16116479_decoy | WEE1 | Decoy | 0 | -8.91916 | -9.11 | -3.51 | -8.241833 | 112,971 |
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc1O | C00707306_decoy | MK14 | Decoy | 0 | -7.71766 | -4.99 | -4.5 | -3.168948 | 166,581 |
CCc1nc(C)c(C[NH+]2CC[C@]3(CCC[NH+](Cc4cccc(OC)c4OC)C3)C2)[nH]1 | C12440646_decoy | CXCR4 | Decoy | 0 | -9.52294 | -7.6 | -2.57 | -7.70384 | 85,841 |
C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2cc/c(=[NH+]\[C@H](C)c3ccccc3)c([O-])cc21 | C25072788_decoy | MK14 | Decoy | 0 | -5.48585 | -5.59 | -3.83 | -3.270035 | 168,744 |
Nc1ccccc1OCCc1nc(-c2ccco2)cs1 | C58009022_decoy | CXCR4 | Decoy | 0 | -7.41385 | -5.36 | -2.46 | -5.156178 | 83,478 |
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)C[C@@H](C)O1 | C15902330_decoy | MK14 | Decoy | 0 | -7.30275 | -5.91 | -2.94 | -3.983368 | 183,890 |
CCCCOc1ccc(-c2nc(NC(=O)CC[NH3+])sc2C)cc1 | C31963667_decoy | CXCR4 | Decoy | 0 | -8.77475 | -6.1 | -2.44 | -3.768915 | 84,447 |
CCc1ccc2c(c1)=C1N=NC(N/N=C/c3ccc(O)cc3)=[NH+][C@@H]1[NH+]=2 | C39769534_decoy1 | MK14 | Decoy | 0 | -7.45701 | -5.06 | null | 99 | 161,239 |
COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)N(C)CC3)OCO2 | C20111945_decoy | MK14 | Decoy | 0 | -6.87615 | -4.88 | -2.84 | -3.153834 | 174,783 |
CC(=O)c1cccc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2cccc(C)c2C)c1 | C28047283_decoy | MK14 | Decoy | 0 | -9.0319 | -6.66 | -3.2 | -5.963067 | 186,145 |
CCC(=O)N(c1cccc(Cl)c1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccccc1O | C36554858_decoy | MK14 | Decoy | 0 | -5.81705 | -6.54 | -4.45 | -4.211987 | 186,154 |
NC1=[NH+][C@@H](c2cccc(Cl)c2Cl)NC(SCC(=O)N2c3ccccc3CCc3ccccc32)=N1 | C39448898_decoy | MK14 | Decoy | 0 | -8.63852 | -7.48 | -3.01 | -4.47461 | 170,549 |
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