Search is not available for this dataset
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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1nonc1CN(C)C(=O)C[C@@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1 | C14957641_decoy | MK14 | Decoy | 0 | -6.35139 | -6.76 | -3.69 | -4.078344 | 187,164 |
CCc1ccc(C2=N[C@@H](c3ccc(Cl)cc3Cl)[NH2+][C@@H](c3cc(Cl)ccc3O)C2)cc1 | C09542811_decoy | MK14 | Decoy | 0 | -8.13502 | -5.19 | -2.64 | -3.547502 | 170,936 |
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/Nc2nc3ccccc3[nH]2)cc1 | C59417086_decoy | MK14 | Decoy | 0 | -7.66368 | -4.91 | -2.01 | -3.5664 | 189,167 |
C[C@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1 | C09671022_decoy | MK14 | Decoy | 0 | -8.90234 | -6.15 | -4.98 | -5.313384 | 163,727 |
CS(=O)(=O)N1CCC[C@@H](NC(=O)NCCC[NH2+]C2CCCCC2)C1 | C67625565_decoy | WEE1 | Decoy | 0 | -8.24923 | -7.56 | -1.73 | -10.249744 | 117,053 |
C[C@@H]1CCCC[C@H]1NC(=O)C[NH+]1CCC(C(=O)NCCc2cccs2)CC1 | C63301809_decoy | MK14 | Decoy | 0 | -8.21782 | -4.59 | -3.61 | -3.198487 | 169,555 |
CC1(C)CC/C(=C/c2ccc(Cl)cc2)C[C@]1(O)Cn1cc[nH+]c1 | C39422347_decoy | MK14 | Decoy | 0 | -8.53752 | -3.94 | -1.96 | -3.21465 | 165,948 |
Cc1ccccc1[C@H](c1ccccc1)[C@H]1NCCc2cc(O)c(O)cc21 | C33311135_decoy | MK14 | Decoy | 0 | -9.48424 | -5.2 | -1.94 | -4.614443 | 165,886 |
C[NH+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cs2)N3)C1 | C05557920_decoy | MK14 | Decoy | 0 | -9.82302 | -7.73 | -1 | -12.666032 | 168,074 |
COc1ccccc1C[C@@H](C)NC(=O)[C@@H]1CN(C(=O)COc2cccc(Cl)c2)CC12CC[NH2+]CC2 | C39686595_decoy | MK14 | Decoy | 0 | -8.82591 | -5.13 | -3.44 | -5.105078 | 162,312 |
CCCCc1nc2sc3c(SCC(=O)Nc4ccc(Cl)cc4Cl)ncnc3c2c2c1CCC2 | C02326709_decoy | MK14 | Decoy | 0 | -10.7419 | -5.55 | -2.26 | -4.850824 | 175,724 |
Cc1ccc([C@H](CNC(=O)c2n[nH]c3c2CCCC3)N2CC[NH+](C)CC2)cc1 | C62362481_decoy | MK14 | Decoy | 0 | -8.42779 | -5.63 | -1.98 | -4.953183 | 191,063 |
C[C@@H]1C[C@@H](NC(=O)Nc2ccc(Br)cc2)CC(C)(C)C1 | C30835595_decoy | WEE1 | Decoy | 0 | -6.92092 | -4.2 | -1.93 | -3.806596 | 114,722 |
Cc1ccc([C@H]2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1 | C17198128_decoy | MK14 | Decoy | 0 | -7.69186 | -5.58 | -2.72 | -4.279963 | 192,083 |
O=S(=O)(c1ccccc1)N1CC[NH+](CC/[NH+]=c2\cc(O)oc3ccccc23)CC1 | C22472613_decoy | CXCR4 | Decoy | 0 | -8.70528 | -9.81 | -1.61 | -10.663486 | 84,042 |
COc1ccc2c(c1)=C1CCN[C@H](c3ccc(OC)c(COc4ccc(C(=O)OCC(C)C)cc4)c3)[C@@H]1[NH+]=2 | C63540962_decoy | MK14 | Decoy | 0 | -8.03482 | -5.34 | -1.11 | -5.180555 | 175,816 |
O=c1ccc2ccc(OS(=O)(=O)c3ccccc3Br)cc2o1 | C23862183_decoy | MK14 | Decoy | 0 | -8.10351 | -8.17 | -1.99 | -8.003819 | 191,405 |
Cc1ccc(-c2nc(Cn3cc(C(N)=O)c(-c4ccccc4)n3)cs2)o1 | C66081465_decoy | MK14 | Decoy | 0 | -7.58778 | -5.02 | -3.19 | -3.744395 | 166,312 |
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)c(F)c1F | C06260462_decoy | MK14 | Decoy | 0 | -9.10719 | -5.77 | -3.02 | -5.312736 | 169,023 |
COc1ccc2c(c1)=[NH+]C(=O)[C@H]([C@@H]1N=C3C=C(C)C=CN3[C@H]1[NH2+]Cc1ccccc1)C=2 | C39980718_decoy | MK14 | Decoy | 0 | -6.23085 | -5.62 | -1.69 | -4.2696 | 162,099 |
CC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)NNC(=O)c1sc(-c2ccccc2)nc1C | C63806829_decoy | MK14 | Decoy | 0 | -8.57516 | -4.25 | -2.68 | -3.756531 | 190,361 |
COc1ccc(C[NH+](C)[C@@H](C)c2nc(N)c3c(C)c(C)sc3n2)cc1 | C10825346_decoy | MK14 | Decoy | 0 | -5.80646 | -7.66 | -2.59 | -3.789358 | 176,776 |
Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1C | C06442264_decoy | MK14 | Decoy | 0 | -6.87077 | -6.25 | -1.9 | -3.59994 | 170,731 |
C[C@@H]([NH3+])[C@H](Oc1cccc2cccnc12)c1cc(Br)cs1 | C43289491_decoy | MK14 | Decoy | 0 | -5.47243 | -4.79 | -3.24 | -2.725317 | 159,393 |
O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccccc1Br)Nc1ccccc1N2 | C20884560_decoy | MK14 | Decoy | 0 | -6.60279 | -6.03 | -1.3 | -2.901334 | 170,802 |
CN([C@@H]1CCSC1)[C@@H](C[NH3+])c1cc(Br)c2c(c1)OCO2 | C37174550_decoy | MK14 | Decoy | 0 | -9.45294 | -4.18 | -2.56 | -4.539583 | 168,085 |
O=c1[nH]c2cc([C@H]3N[C@H](c4cccc(C(F)(F)F)c4)NO3)ccc2c(=O)n1Cc1ccccc1F | C64870907_decoy | MK14 | Decoy | 0 | -6.6615 | -6.15 | -2.53 | -3.621298 | 177,820 |
CC(C)c1ccc(C[C@H]2S/C(=C(/C#N)C(=O)NCc3ccccc3)N(c3ccc(C(C)C)cc3)C2=O)cc1 | C39896074_decoy | MK14 | Decoy | 0 | -6.21994 | -5.57 | -5 | -4.43414 | 175,761 |
C=CCN1C(=O)N[C@@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CCN(C(=O)NC(C)(C)C)CC1 | C36027624_decoy | MK14 | Decoy | 0 | -6.61909 | -5.9 | -4.66 | -3.903907 | 183,299 |
Cc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2N)cc1 | C28387870_decoy | WEE1 | Decoy | 0 | -9.43528 | -8.81 | -3.88 | -10.664834 | 114,275 |
Oc1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 | C04226216_decoy | MK14 | Decoy | 0 | -5.77493 | -4.46 | -2.44 | -2.734484 | 187,425 |
C[C@H](Oc1ccc(Br)cc1)C(=O)NC1C2CC3CC(C2)CC1C3 | C24092348_decoy | MK14 | Decoy | 0 | -6.40176 | -6.09 | -2.12 | -3.593442 | 159,958 |
CCCn1cc[nH+]c1[C@H](N)c1cc(Cl)ccc1OC | C41109953_decoy | CXCR4 | Decoy | 0 | -7.44165 | -6.91 | -0.62 | -9.284534 | 85,404 |
CC(C)[NH2+]Cc1ccc(C[NH+](C)Cc2ccccc2Br)o1 | C52541225_decoy | CXCR4 | Decoy | 0 | -8.08631 | -7.13 | -2.53 | -3.467481 | 83,814 |
COc1ccccc1-n1c([O-])c([C@H]2c3[nH]c4ccccc4c3CC[NH+]2C)c(=O)[nH]c1=O | C20756046_decoy | MK14 | Decoy | 0 | -6.02855 | -5.67 | -1.7 | -3.004633 | 162,950 |
COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Cl)cc4C)ccc32)c(OC)c1 | C38657130_decoy | MK14 | Decoy | 0 | -7.2936 | -5.4 | -2.31 | -4.698564 | 184,442 |
CCCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2OCCC)C(C#N)=C(N)O3)cc1 | C09329333_decoy | MK14 | Decoy | 0 | -5.64721 | -4.56 | -0.93 | -3.05096 | 190,463 |
COc1ccc(O[C@H](C)CNC(=O)[C@@H]2CN(C(=O)c3ccc(-c4ccccc4)o3)CC23CC[NH2+]CC3)cc1 | C39665817_decoy | WEE1 | Decoy | 0 | -7.87943 | -8.98 | -1.65 | -7.230532 | 111,233 |
CC[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@@H]2C1 | C13479774_decoy | WEE1 | Decoy | 0 | -5.91121 | -4.8 | 0.25 | -3.012061 | 114,666 |
C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OCC)c2)c2c(O)n[nH]c2C[C@]1(C)O | C04908858_decoy | MK14 | Decoy | 0 | -6.93492 | -5.07 | -1.62 | -3.9709 | 163,578 |
CCC[NH2+]Cc1cn(C[C@H](Cc2ccccc2)S(=O)(=O)c2ccccc2)c2ccc(C(=O)OC)cc12 | C39491165_decoy | MK14 | Decoy | 0 | -7.26573 | -5.36 | -4.32 | -3.959016 | 167,309 |
Cc1cc(S(=O)(=O)N2CCCCCCC2)cc(N)c1C | C21050860_decoy | WEE1 | Decoy | 0 | -6.31781 | -7.45 | -3.48 | -6.490516 | 114,616 |
Cc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+](Cc3cccnc3)Cc3ccco3)c(=O)[nH]c2cc1C | C12833910_decoy | MK14 | Decoy | 0 | -8.12358 | -7.71 | -3.45 | -4.803241 | 162,835 |
Cc1cc(C)c2c(C)c(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)[C@H]4c3ccc(C(C)(C)C)cc3)oc2c1 | C40530279_decoy | MK14 | Decoy | 0 | -7.48022 | -6.62 | -2.19 | -3.931122 | 187,713 |
O=C([C@@H]1C=C(C2CC2)N=N1)N1CCC[C@]2(C1)Nc1ccccc1N/C2=[NH+]\C1CCCC1 | C65260010_decoy | MK14 | Decoy | 0 | -6.12445 | -5.11 | -3.05 | -3.828463 | 168,466 |
O=C(N[C@@H](C(=O)N1CCCCC1)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1 | C05043466_decoy | MK14 | Decoy | 0 | -7.01067 | -5.2 | -0.88 | -4.104998 | 185,428 |
CN(C(=O)CS/C(N)=[NH+]/C(C)(C)C)C1(C#N)CCCCC1 | C29500327_decoy | MK14 | Decoy | 0 | -7.66967 | -3.73 | -3.42 | -2.674012 | 158,674 |
CC1=NN(c2ccc(I)cc2)C(=O)/C1=C\Nc1ccc([N+](=O)[O-])cc1O | C16160788_decoy | MK14 | Decoy | 0 | -7.3777 | -5.25 | -1.09 | -3.826937 | 163,011 |
COc1ccccc1C(=O)N1C[C@H](C(=O)N[C@H](C)Cc2ccc(F)cc2)C2(CC[NH2+]CC2)C1 | C39688453_decoy | WEE1 | Decoy | 0 | -8.27352 | -9.23 | -2.47 | -9.929442 | 112,191 |
Cn1c(-c2ccc[nH]c2=O)nc2cc(Cl)c(Cl)cc21 | C01386105_decoy | MK14 | Decoy | 0 | -7.39079 | -4.61 | -0.11 | -2.62035 | 163,706 |
C=CCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1 | C39912106_decoy | MK14 | Decoy | 0 | -6.44088 | -5.62 | -3.78 | -3.787955 | 162,553 |
Nn1cc(-c2ccccc2)nc1SCC(=O)NCC1CCCCC1 | C03437407_decoy | MK14 | Decoy | 0 | -7.67691 | -5.18 | -1.41 | -3.850921 | 190,483 |
O=C(CSc1nc2cc(C(=O)[O-])ccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(F)cc1F | C13266507_decoy | WEE1 | Decoy | 0 | -6.93737 | -9.67 | -1.57 | -8.607461 | 116,764 |
COc1cc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@H]23)cc(Br)c1OC | C59267059_decoy | MK14 | Decoy | 0 | -6.46315 | -4.72 | -2.48 | -3.052523 | 189,919 |
O=C(CCSc1n[nH]c(N/N=C/c2ccc(O)cc2)n1)Nc1ccc(Cl)cc1Cl | C21078176_decoy | MK14 | Decoy | 0 | -9.97894 | -7.21 | -1.49 | -6.127558 | 184,083 |
Nc1cc(-c2nc(-c3cccs3)no2)cc(C(F)(F)F)c1 | C40764809_decoy | MK14 | Decoy | 0 | -6.9148 | -6.18 | -1 | -3.684991 | 184,199 |
C/C(=N/NC(=O)[C@H](C)Sc1nc2ccccc2s1)c1ccc(O)cc1 | C13321848_decoy | MK14 | Decoy | 0 | -8.68402 | -5.49 | -1.8 | -5.01043 | 169,585 |
Cc1ccc(S(=O)(=O)c2c(N)n(C[C@H]3CCCO3)c3nc4ccccc4nc23)cc1C | C02431986_decoy | WEE1 | Decoy | 0 | -8.51489 | -8.39 | -1.75 | -7.568763 | 113,105 |
O=C(COc1ccccc1)NNC(=S)NC(=O)c1sc2ccccc2c1Cl | C12502476_decoy | MK14 | Decoy | 0 | -9.3228 | -5.57 | -3.82 | -5.137509 | 178,583 |
CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12 | C13687619_decoy | MK14 | Decoy | 0 | -6.17751 | -5.48 | -2.06 | -3.978838 | 160,132 |
Oc1ccc([C@@H]2Nc3ccc(OCCC4CCCCC4)cc3[C@@H]3C=CC[C@H]32)cc1 | C20680183_decoy | MK14 | Decoy | 0 | -9.64797 | -6.71 | -2.05 | -4.677331 | 166,093 |
Cc1ccc(NC(=O)/N=C2/N=[NH+][C@H](c3ccccc3SCc3ccc(F)cc3)S2)cc1C | C39037457_decoy | WEE1 | Decoy | 0 | -8.85322 | -6 | -1.99 | -5.719186 | 116,873 |
CC[C@@H](C)/[NH+]=C(\N)SCC(=O)N1C[C@@H](C)C[C@H](C)C1 | C42634341_decoy | CXCR4 | Decoy | 0 | -7.6225 | -6.17 | -3.18 | -3.239463 | 85,407 |
Cc1ccc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)cc1 | C00882852_decoy | MK14 | Decoy | 0 | -6.94171 | -8.37 | -1.61 | -9.357554 | 185,672 |
COc1cc([C@H]2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)ccc1OC(=O)c1ccc(C)cc1 | C01080246_decoy | MK14 | Decoy | 0 | -6.58917 | -5.83 | -3.37 | -3.934847 | 184,530 |
CCCN(CCC)C(=O)COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1OC | C65002494_decoy | MK14 | Decoy | 0 | -9.57173 | -6.03 | -3.79 | -5.670406 | 166,370 |
CCCCCc1cccc(O)c1C1=N[C@@H]([C@@H]2SC[C@@H]([C@@H](O)C(C)(C)C(=O)[O-])[NH+]2C)CS1 | C14415509_decoy | MK14 | Decoy | 0 | -9.32561 | -4.15 | -2.89 | -4.061077 | 160,743 |
CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3cccs3)ccc21 | C06142010_decoy | MK14 | Decoy | 0 | -10.6958 | -7.49 | -3.4 | -6.612417 | 187,076 |
C[C@@H](CCCC(C)(C)O)NC(=O)[C@H]1CN(C(=O)Cc2ccc(Cl)cc2)CC12CC[NH2+]CC2 | C39631548_decoy | MK14 | Decoy | 0 | -9.14602 | -4.94 | -3.84 | -3.725106 | 174,394 |
N#Cc1sc2c(c1O)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | C01635173_decoy | MK14 | Decoy | 0 | -4.30522 | -5.2 | -0.94 | -2.306769 | 174,144 |
CCOCN(C(=O)CS[C@H]1[NH+]=c2ccc(C)cc2=[NH+]1)c1c(C)cccc1CC | C63576336_decoy | CXCR4 | Decoy | 0 | -9.41355 | -8.34 | -3.01 | -9.176045 | 83,526 |
Nc1c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c(=O)[nH]c(=O)n1C1CC1 | C16221281_decoy | MK14 | Decoy | 0 | -9.11481 | -8.23 | -1.73 | -4.745813 | 180,087 |
CCc1ccccc1NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@H](C(C)(C)C)C2 | C39431491_decoy | MK14 | Decoy | 0 | -5.67916 | -5.3 | -4.24 | -3.256863 | 180,602 |
COc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nnnc2N3)c1OC | C28054232_decoy | MK14 | Decoy | 0 | -6.62983 | -4.82 | -3.76 | -3.142887 | 175,399 |
C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C45632295_decoy | MK14 | Decoy | 0 | -5.61543 | -5.16 | -1.63 | -3.067822 | 182,112 |
[NH3+][C@@H](Cc1ccc(O)cc1)c1nc2ccccc2n1Cc1ccc2ccccc2c1 | C43255002_decoy | MK14 | Decoy | 0 | -6.32315 | -6.06 | -0.98 | -3.450039 | 159,492 |
CCCc1ccc(O[C@H]2C(c3ccc(O)c(C)c3O)=NN=C2C(F)(F)F)cc1 | C39550860_decoy | MK14 | Decoy | 0 | -7.71183 | -4.79 | -3.12 | -3.850589 | 186,449 |
O=C(c1ccc(Cl)cc1)[C@@H]1C[NH+](Cc2ccco2)CC[C@@]1(O)c1ccc(Cl)cc1 | C01463289_decoy | MK14 | Decoy | 0 | -6.13776 | -5.28 | -1.98 | -3.124589 | 172,122 |
Cc1c(-c2c(C#N)cnn2-c2ccc([N+](=O)[O-])cc2)sc2ccc(Cl)cc12 | C01040605_decoy | MK14 | Decoy | 0 | -5.62551 | -5.29 | -0.24 | -2.823912 | 193,223 |
COc1ccccc1[C@@H]1C[NH+](CCNC(=O)c2cnc3ccccn3c2=O)Cc2ccccc2O1 | C14957341_decoy | MK14 | Decoy | 0 | -8.33649 | -5.03 | -4.48 | -4.509253 | 183,139 |
Cc1ccc2ccccc2c1NS(=O)(=O)c1ccccc1 | C00397785_decoy | MK14 | Decoy | 0 | -6.98917 | -5.58 | -2.03 | -3.92704 | 185,828 |
CC(C)=C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(-c2ccccc2)cc1 | C05187249_decoy | MK14 | Decoy | 0 | -7.33487 | -4.2 | -1.33 | -3.952762 | 180,426 |
Cc1c(O)c(C[NH+](C)C)cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc12 | C01162331_decoy | MK14 | Decoy | 0 | -7.11175 | -4.81 | -3.04 | -3.869715 | 192,322 |
Cc1ccc(-n2c(C)cc([C@@H]3NC(N)=Nc4nc5ccccc5n43)c2C)c(C)c1 | C13124387_decoy | WEE1 | Decoy | 0 | -8.46117 | -5.97 | -1.46 | -4.746061 | 114,446 |
Cc1ccc(N2CC[NH+](Cc3cc(=O)[nH]c(N4CCN(C(=O)Cc5cccs5)CC4)n3)CC2)cc1 | C35926752_decoy | MK14 | Decoy | 0 | -8.9298 | -5.58 | -3.67 | -4.194188 | 191,905 |
CC[C@H](C)[NH+]1CCN(CC[NH2+][C@H]2CCS(=O)(=O)C2)CC1 | C55075380_decoy | CXCR4 | Decoy | 0 | -8.0139 | -6.83 | -1.29 | -7.405524 | 84,774 |
CCCC[C@H](C)C(=O)N1C[C@H](C(=O)NCCc2ccccc2Br)C2(CC[NH2+]CC2)C1 | C39683742_decoy | MK14 | Decoy | 0 | -6.43608 | -7.36 | -3.23 | -5.403535 | 190,103 |
Cc1cccc(C)c1NC(=O)/C(CC(=O)C[C@@H](c1ccccc1)c1c([O-])oc2ccccc2c1=O)=N\O | C17216775_decoy | MK14 | Decoy | 0 | -6.31757 | -5.91 | -2.27 | -4.528416 | 186,597 |
Cc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3ccccc3)c2C)S(=O)(=O)c2ccccc2)cc1 | C06245073_decoy | MK14 | Decoy | 0 | -7.95355 | -7.61 | -2.67 | -5.149504 | 189,782 |
CC(C)[C@@H]1[NH2+]C2(CCN(C(=O)C3CCCC3)CC2)N([C@H](C)CCc2ccccc2)C1=O | C36020156_decoy | MK14 | Decoy | 0 | -6.65345 | -5.38 | -1.21 | -3.447067 | 188,859 |
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Br)c(O)c(Br)c1 | C28465430_decoy | MK14 | Decoy | 0 | -7.5048 | -4.15 | -1.75 | -3.296939 | 177,306 |
CCOC(=O)[C@@H]1[NH+]=c2ccc(OCC)cc2=C1NC(=O)CN1CC[NH+](C2CCCCC2)CC1 | C38688941_decoy | MK14 | Decoy | 0 | -8.23587 | -6.92 | -2.68 | -3.880392 | 167,379 |
Clc1ccc([C@H]2[NH+]=c3ccc(/N=C/c4ccccc4)cc3=[NH+]2)c(Cl)c1 | C39709907_decoy | CXCR4 | Decoy | 0 | -9.66626 | -7.82 | -1.74 | -7.583529 | 84,154 |
CC(C)[NH+](CCn1ccc2c1CC(C)(C)C[C@@H]2[NH3+])C(C)C | C41727930_decoy | CXCR4 | Decoy | 0 | -7.23207 | -6.76 | -2.58 | -6.609102 | 83,187 |
Nc1c(Nc2nc3ccccc3s2)ncnc1N(Cc1ccccc1)Cc1ccccc1 | C40709519_decoy | MK14 | Decoy | 0 | -8.26907 | -5.17 | -4.23 | -4.670384 | 193,311 |
O=C(COc1ccc(Cl)cc1)NN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O | C28849425_decoy | MK14 | Decoy | 0 | -6.53597 | -5.31 | -0.36 | -3.390948 | 181,748 |
Cc1ncsc1CN(C)C(=O)N[C@@H](C)c1ccccc1Br | C66595777_decoy | MK14 | Decoy | 0 | -6.74223 | -1.05 | -1.88 | -2.744315 | 158,918 |
Cc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CC(C)(C)C3)cc1 | C00695956_decoy | MK14 | Decoy | 0 | -6.28436 | -5.31 | -2.32 | -2.967753 | 176,575 |
CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCc1ccc[nH+]c1N(C)C | C32685714_decoy | MK14 | Decoy | 0 | -8.69163 | -4.04 | -4.54 | -3.897926 | 161,885 |
COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1 | C22371383_decoy | MK14 | Decoy | 0 | -6.89558 | -6.83 | -4.91 | -3.858339 | 180,343 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.