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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
C[C@H](C(=O)NCCC1=CCCCC1)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1 | C15043349_decoy | MK14 | Decoy | 0 | -7.70409 | -5.87 | -1.39 | -4.139211 | 190,326 |
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@@]4(C)[C@@H]3CC[C@@]21C | C16036757_decoy | WEE1 | Decoy | 0 | -9.83428 | -8.6 | -2.47 | -7.715205 | 111,371 |
Cn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O | CHEMBL507613_active | WEE1 | Active | 1 | -7.79842 | -10.91 | 0.74 | -18.213421 | 110,887 |
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cc(Br)ccc2O)C1=O | C08883420_decoy | MK14 | Decoy | 0 | -6.29109 | -5.27 | -1.5 | -2.997196 | 191,259 |
Cc1ccc(C)c(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1 | C32640806_decoy | MK14 | Decoy | 0 | -8.65245 | -4.17 | -3.26 | -4.289105 | 172,304 |
C#CCNC(=O)NC[C@@H](C1=c2ccccc2=[NH+]C1)[C@@H]1CC=CS1 | C64185892_decoy | MK14 | Decoy | 0 | -8.38905 | -5.91 | -1.73 | -4.929775 | 168,119 |
Cc1ccc(CNc2cccc(C(=O)NC(C)C)c2)o1 | C36995845_decoy | CXCR4 | Decoy | 0 | -6.84449 | -7.95 | -3.72 | -3.725324 | 83,447 |
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NNC(=O)c1ccc(Cl)cc1Cl)c1nc3cc4c(cc3nc12)OCO4 | C33808853_decoy | WEE1 | Decoy | 0 | -9.3341 | -7.17 | -3.56 | -6.187211 | 114,843 |
S=c1oc(-c2ccccc2)cn1C[NH+]1C[C@H]2CC[C@@H]1C2 | C48961434_decoy | MK14 | Decoy | 0 | -7.53376 | -7.25 | -0.74 | -10.164294 | 158,539 |
[H]/N=c1/c(=C/c2cc(C)n(-c3ccc([C@H](C)CC)cc3)c2C)c(=O)nc2s/c(=C/C(=O)N3CCCCC3)[nH]n1-2 | C33705185_decoy | WEE1 | Decoy | 0 | -10.9089 | -7.69 | -2.07 | -7.065091 | 115,081 |
COc1cccc(C[NH+]2C[C@H](SC3[NH+]=c4ccccc4=[NH+]3)C[C@H]2C(=O)NC(C)C)c1 | C64158160_decoy | CXCR4 | Decoy | 0 | -9.16558 | -8.54 | -2.52 | -8.176309 | 83,779 |
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2c1CC(C)(C)[NH2+]C2(C)C | C38850137_decoy | WEE1 | Decoy | 0 | -11.3064 | -9.9 | -1.75 | -10.29068 | 111,780 |
Cc1ccc2c(C)nc(Nc3nc(C)c(CCC(C)C)c(=O)[nH]3)nc2c1 | C18266656_decoy | MK14 | Decoy | 0 | -6.78078 | -5.6 | -2.82 | -3.998976 | 165,753 |
CCOc1cc(/C=N/NC(N)=O)c(Br)c(Br)c1O | C13746998_decoy | MK14 | Decoy | 0 | -9.54526 | -4.16 | -1 | -4.458326 | 174,036 |
O=c1[nH]c(NNC(=S)NC2CCCCC2)nc2c1C1(CCCC1)Cc1ccccc1-2 | C15962503_decoy | MK14 | Decoy | 0 | -9.199 | -5.91 | -3.93 | -4.86503 | 179,798 |
CC[NH+]1CCN([C@@H](C)C[NH2+]Cc2ccccc2OCC(=O)N(C)C)CC1 | C67188414_decoy | CXCR4 | Decoy | 0 | -8.18528 | -7.72 | -1.29 | -8.909544 | 85,733 |
COc1cccc2c1NC(=O)/C2=N/NC(=O)[C@H](C)c1ccc(CC(C)C)cc1 | C06952432_decoy | MK14 | Decoy | 0 | -5.83593 | -4.48 | -2.68 | -2.710767 | 165,760 |
Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1CCC1=CCCCC1 | C08836013_decoy | MK14 | Decoy | 0 | -7.30227 | -6.7 | -2.87 | -4.883713 | 168,825 |
Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3ccccc3F)sc2c1 | C02197251_decoy | MK14 | Decoy | 0 | -6.61989 | -5.82 | -3.17 | -3.500312 | 174,780 |
O=C(Nc1ccccc1F)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F | C05035409_decoy | MK14 | Decoy | 0 | -6.48262 | -5.18 | -4.07 | -3.060814 | 177,692 |
Cc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccccc2C)CCCC4)c1 | C15735552_decoy | MK14 | Decoy | 0 | -4.79458 | -4.87 | -2.2 | -2.692703 | 193,438 |
CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)N=[NH+]C3)NC(=O)N[C@H]1c1ccc(Cl)cc1 | C64201829_decoy | MK14 | Decoy | 0 | -7.71878 | -4.46 | -1.08 | -3.525506 | 165,369 |
C[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1[nH]cc(-c2ccccc2)[nH+]1 | C58281607_decoy | MK14 | Decoy | 0 | -7.72894 | -5.86 | -1.66 | -4.335929 | 167,618 |
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCn3cc[nH+]c3)c2c1 | C21325979_decoy | MK14 | Decoy | 0 | -5.95736 | -5.41 | -2.21 | -3.711345 | 162,915 |
C[C@H]1N=C(c2ccc(CCNC(=O)c3n[nH]c4ccccc34)s2)CS1 | C64160149_decoy | MK14 | Decoy | 0 | -9.41094 | -4.71 | -1.45 | -4.417741 | 169,717 |
CC(C)CN(C(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O | C09125995_decoy | MK14 | Decoy | 0 | -7.04735 | -4.94 | -2.48 | -4.123013 | 191,176 |
C[C@@H]1CCCC[NH+]1Cc1ccc(CNC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cc1 | C46781171_decoy | MK14 | Decoy | 0 | -8.30555 | -5.99 | -1.69 | -5.021778 | 158,416 |
CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C | C04369738_decoy | MK14 | Decoy | 0 | -7.709 | -5.66 | -1.91 | -2.802687 | 159,422 |
CCC[NH+]1CCc2c(sc(NC(=O)c3cc(Br)ccc3Cl)c2C(N)=O)C1 | C36629264_decoy | MK14 | Decoy | 0 | -10.0699 | -7.67 | -0.85 | -8.062045 | 192,640 |
Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2ccc(O)cc2)N3)c1 | C13637119_decoy | MK14 | Decoy | 0 | -7.37849 | -6.06 | -1.21 | -3.703354 | 177,232 |
CC[C@H]1CCCC[NH+]1CC(=O)c1cc(C)n(CC)c1C | C35018578_decoy | MK14 | Decoy | 0 | -7.47711 | -4.14 | -1.75 | -3.402705 | 158,630 |
N#Cc1ccc(CNC(=O)[C@@H]2CN(C(=O)CCCc3ccccc3)CC23CC[NH2+]CC3)cc1 | C39684910_decoy | MK14 | Decoy | 0 | -8.25403 | -6.65 | -2.84 | -5.764147 | 161,912 |
CCCC(=O)Nc1ccc(Cl)c2c1[C@H]1C=CC[C@H]1[C@H](c1ccc(O)c(OC)c1)N2 | C14459383_decoy | MK14 | Decoy | 0 | -6.67326 | -7.94 | -2.2 | -4.19667 | 165,538 |
COC(=O)c1c(NC(=O)COc2ccccc2F)sc2c1CC(C)(C)[NH2+]C2(C)C | C38806145_decoy | MK14 | Decoy | 0 | -9.33133 | -5.01 | -2.31 | -4.275315 | 161,489 |
COC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N/NC(=O)[C@H](OC)c4ccccc4)cc3[C@@H]3C=CC[C@@H]32)cc1 | C08673002_decoy | WEE1 | Decoy | 0 | -9.16518 | -8.94 | -2.76 | -8.282709 | 116,342 |
CC[NH+](CC)[C@H](CNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N)c1ccc(C(C)(C)C)cc1 | C40374104_decoy | MK14 | Decoy | 0 | -5.87408 | -6 | -5.32 | -4.149907 | 180,706 |
C[C@]12C(=O)N(Cc3ccccc3)CC(=O)N1C[C@H](c1ccc(Br)cc1)C1=c3ccccc3=[NH+][C@H]12 | C63374905_decoy | MK14 | Decoy | 0 | -6.78537 | -7.15 | -3.64 | -4.290552 | 172,819 |
CCOc1cc(/C=N/NC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)cc(Cl)c1O | C10040994_decoy | MK14 | Decoy | 0 | -8.7974 | -5.01 | -2.86 | -5.416038 | 190,432 |
C[C@H](NC(=O)CN1CCN(Cc2cc(=O)n3ccsc3[nH+]2)CC1)c1ccc(-c2ccccc2)cc1 | C22914041_decoy | WEE1 | Decoy | 0 | -10.6539 | -8.73 | -2.12 | -8.646374 | 112,093 |
CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1 | CHEMBL460491_active | CXCR4 | Active | 1 | -9.68586 | -7.52 | -3.41 | -3.911337 | 82,594 |
C[NH+](C)CCCNC(=O)[C@H]1CN(C(=O)CCC2CCCC2)CC12CC[NH2+]CC2 | C39627298_decoy | CXCR4 | Decoy | 0 | -9.18471 | -7.75 | -1.18 | -10.303211 | 84,945 |
[NH3+][C@@H](CC1=c2ccccc2=[NH+]C1)[C@H]1N=N[C@@H](SCc2ccc(Cl)cc2)O1 | C63761326_decoy | MK14 | Decoy | 0 | -7.69173 | -4.04 | -1.26 | -3.245489 | 157,863 |
CC(C)Cn1c(S[C@H](C)C(=O)/N=C2/NCCS2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1 | C39756132_decoy | MK14 | Decoy | 0 | -9.46667 | -5.46 | -3.03 | -5.727934 | 183,910 |
CCc1ccc(O[C@H](C)C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(OC)cc2OC)cc1 | C38657178_decoy | MK14 | Decoy | 0 | -6.82309 | -3.68 | -4.99 | -3.396457 | 184,649 |
Clc1ccc2c(N[C@H]3CCCN(c4ncccn4)C3)cc[nH+]c2c1 | C52426919_decoy | MK14 | Decoy | 0 | -8.07647 | -6.27 | -0.94 | -4.815051 | 165,999 |
CC[C@H](C)[NH+]1CCN([C@H](C[NH3+])c2ccc(C)cc2C)CC1 | C55064865_decoy | CXCR4 | Decoy | 0 | -9.10784 | -8.12 | -0.82 | -12.475028 | 83,216 |
Cc1oc(C[NH+](C)Cc2ccc(Br)cc2)cc1C[NH3+] | C52371772_decoy | CXCR4 | Decoy | 0 | -7.94651 | -6.91 | -3.21 | -7.692807 | 83,411 |
Cc1ccc2c(CC(=O)OCc3cn4cc(Cl)ccc4n3)coc2c1 | C06465751_decoy | MK14 | Decoy | 0 | -6.17328 | -3.79 | -0.07 | -2.766299 | 171,995 |
NC(=O)[C@@H]1CN(C(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)s2)c2ccccc2O1 | C29342590_decoy | MK14 | Decoy | 0 | -10.4841 | -8.29 | -2.19 | -6.92771 | 181,597 |
[O-]c1c([C@@H](c2ccccc2Cl)[NH+]2CCC(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12 | C22851855_decoy | MK14 | Decoy | 0 | -7.63821 | -7.52 | -5.11 | -4.562037 | 184,893 |
COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C2CCCCC2)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1 | C34859704_decoy | MK14 | Decoy | 0 | -8.63383 | -5.24 | -1.61 | -5.437095 | 181,938 |
Cc1ccc(C(=O)N[C@H](C(=O)N2CCCC[C@@H]2C)C2CCN(C(=S)Nc3ccc(F)cc3)CC2)cc1 | C35749677_decoy | WEE1 | Decoy | 0 | -7.72716 | -9.28 | -3.1 | -7.411449 | 111,834 |
CC(C)CN(C(=O)CSc1nc2ccsc2c(=O)n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O | C26103923_decoy | MK14 | Decoy | 0 | -7.05438 | -5.6 | -2.28 | -4.762497 | 164,402 |
Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(C)nn(C)c2Cl)c(C)c1 | C25043112_decoy | MK14 | Decoy | 0 | -5.75949 | -5.32 | -4.21 | -3.226012 | 183,286 |
O=C(/C=C/c1cccs1)NC(=S)NNC(=O)c1ccccc1I | C13979376_decoy | WEE1 | Decoy | 0 | -8.34991 | -6.29 | -1.37 | -7.720811 | 115,116 |
O=C(Nc1ccc(SC[C@H]2[NH+]=c3ccccc3=[NH+]C2=O)cc1)c1ccccc1 | C63751694_decoy | CXCR4 | Decoy | 0 | -8.6304 | -8.73 | -2.61 | -6.698454 | 85,567 |
CCCCCNC(=O)c1cc(S(=O)(=O)Nc2cc(C)ccc2Br)ccc1Cl | C17322646_decoy | MK14 | Decoy | 0 | -8.71929 | -5.79 | -3.31 | -4.31715 | 178,243 |
CCCCc1[nH]c(Cl)c(CN2Cc3ccccc3O[C@H](C[NH+](C)C)C2)[nH+]1 | C19502335_decoy | MK14 | Decoy | 0 | -8.1421 | -6.08 | -2.8 | -4.154281 | 160,949 |
COc1ccc(CCN[C@@H]2[NH+]=c3ccccc3=[NH+]/C2=N\S(=O)(=O)c2ccc(C)cc2C)cc1 | C38979795_decoy | MK14 | Decoy | 0 | -5.17601 | -6.19 | -4.22 | -3.724401 | 167,190 |
CC1(C)C[C@@H]2C[C@@](C)(CN2c2cncc(/C(N)=[NH+]/N=C/c3ccc(Cl)cc3)n2)C1 | C44551591_decoy | MK14 | Decoy | 0 | -9.37091 | -5.4 | -1.56 | -4.290198 | 174,507 |
Cc1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(C)cc3)n2N)cc1 | C20917835_decoy | MK14 | Decoy | 0 | -7.03673 | -5.61 | -1.88 | -3.753356 | 190,640 |
O=C(CC1CCCC1)Nc1cccc(N2CCC([NH2+]C[C@@H]3CCCN(c4ncccn4)C3)CC2)c1 | C12206295_decoy | WEE1 | Decoy | 0 | -9.81155 | -7.7 | -2.45 | -8.777748 | 111,457 |
CC1=NN2[C@H](N[C@@H](c3ccccc3)[C@H]2CNC(=O)[C@H]2N=NC3=C2CCCC3)S1 | C65217182_decoy | MK14 | Decoy | 0 | -7.7156 | -5.1 | -3.9 | -4.443778 | 191,715 |
C[C@@H](c1cccc(O)c1)N(C)C(=O)N[C@H](c1cccs1)C1CCCC1 | C67624357_decoy | MK14 | Decoy | 0 | -8.62613 | -4.67 | -3.98 | -4.748859 | 169,321 |
Cc1ccc(F)c2c1N(C(=O)C(=O)N(C)[C@@H](C)c1cccs1)CCC2 | C66997533_decoy | MK14 | Decoy | 0 | -6.01774 | -4.99 | -2.22 | -2.881867 | 174,221 |
CC(C)[NH2+]Cc1ccc(Br)cc1-n1ncc2ccccc21 | C50526838_decoy | MK14 | Decoy | 0 | -6.57438 | -4.13 | -1.46 | -2.877574 | 165,956 |
CCCN(Cc1cccn1Cc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)o1)C(=O)CC(C)C | C16533925_decoy | MK14 | Decoy | 0 | -8.63182 | -5.81 | -3.65 | -5.614257 | 161,429 |
CCCCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2[C@@H]1c1ccc(Cl)cc1 | C39911863_decoy | MK14 | Decoy | 0 | -6.14262 | -4.96 | -3.02 | -3.151071 | 186,453 |
CN(C)[C@@H](CNc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1[N+](=O)[O-])c1cccs1 | C13211506_decoy | MK14 | Decoy | 0 | -8.42595 | -5.86 | -0.08 | -4.919593 | 186,499 |
[NH3+]C12C[C@H]3C[C@@H](C1)CC(c1cc(C(=O)[O-])c4ccccc4n1)(C3)C2 | C04425154_decoy | MK14 | Decoy | 0 | -8.60663 | -5.81 | -1.63 | -3.775612 | 170,275 |
Cc1nc2ccccc2nc1CSc1nnc(-c2ccc(OC(F)F)cc2)n1N | C36807282_decoy | MK14 | Decoy | 0 | -7.13 | -7.88 | -1.94 | -5.244386 | 189,146 |
C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CN(C(=O)C2(C)CCCCC2)CC12CC[NH2+]CC2 | C39635885_decoy | MK14 | Decoy | 0 | -6.49499 | -5.25 | -3.85 | -2.989637 | 171,901 |
CCOC(=O)C1=C(CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)NC(=O)NC1 | C32570193_decoy | MK14 | Decoy | 0 | -6.21504 | -5.04 | -2.05 | -3.403252 | 183,495 |
O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NC1CC1)c1sccc12 | C67263385_decoy | MK14 | Decoy | 0 | -7.99259 | -5.25 | -1.01 | -4.761232 | 184,421 |
[H]/N=C1/N=C(SCC(=O)Nc2ccccc2)[C@H](C#N)C2(CCCCC2)[C@H]1c1nc(-c2ccccc2)cs1 | C49573693_decoy | MK14 | Decoy | 0 | -8.76047 | -5.32 | -2.15 | -3.881057 | 175,967 |
COc1cccc(N2C(=O)c3cc(Br)ccc3N[C@H]2c2cccs2)c1 | C27489346_decoy | MK14 | Decoy | 0 | -7.92493 | -6.02 | -1.84 | -3.480417 | 177,209 |
COc1cc(-c2nc3c(c(NN)n2)CCCC3)ccc1O | C51168953_decoy | WEE1 | Decoy | 0 | -9.19127 | -8.58 | -1.23 | -7.942088 | 112,744 |
C[C@H](c1cccc(NC(=O)c2ccccc2)c1)[NH+](C)CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1 | C11345015_decoy | WEE1 | Decoy | 0 | -7.41129 | -8.68 | -4.82 | -5.926952 | 111,759 |
CC1=C(C#N)[C@@H](n2c(C)cc(/C=C(\C#N)C3[NH+]=c4ccccc4=[NH+]3)c2C)O[C@@H]1C | C39370766_decoy | CXCR4 | Decoy | 0 | -8.68128 | -8.75 | -4.57 | -3.517715 | 83,601 |
Cc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=[NH+]\c2ccc(C)cc2C)nc1 | C67294253_decoy | MK14 | Decoy | 0 | -9.15171 | -5.58 | -2.07 | -4.223624 | 171,967 |
CCCCCn1c(S[C@H](C)C(=O)NC(N)=O)nc2sc3c(c2c1=O)CCC3 | C03402535_decoy | MK14 | Decoy | 0 | -8.3412 | -4.76 | -2.04 | -4.354145 | 173,873 |
O=S(=O)(c1cccs1)N1CCC[C@@H](CCl)C1 | C19783383_decoy | MK14 | Decoy | 0 | -8.58102 | -4.96 | -6.07 | -3.860901 | 171,386 |
CC(C)[C@H]1CC[C@@H]([NH3+])[C@H](N2CCN(CC[NH+](C)C)CC2)C1 | C61643804_decoy | CXCR4 | Decoy | 0 | -8.1933 | -6.97 | -1.52 | -3.505067 | 83,117 |
CC(C)C(=O)NC(=S)NNC(=O)COc1ccc(C(C)(C)C)cc1Br | C13983803_decoy | MK14 | Decoy | 0 | -7.17358 | -5.97 | -3.12 | -4.088235 | 178,533 |
CC1=C[C@@H]([C@H]2N=N[C@H](SCC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)N2N)N=N1 | C38984760_decoy | WEE1 | Decoy | 0 | -9.95488 | -9.13 | -2.6 | -7.216967 | 115,789 |
Cc1cc2oc(=O)cc(C[NH+](C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)c2cc1Cl | C32542341_decoy | MK14 | Decoy | 0 | -6.48949 | -6.05 | -3.02 | -3.543994 | 174,494 |
CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)[NH+]1CCC(Cc3ccccc3)CC1)CCCC2 | C34966943_decoy | MK14 | Decoy | 0 | -9.45024 | -5.14 | -2.17 | -4.341316 | 166,945 |
C[C@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CN(C(=O)c2ccc(-c3ccccc3F)o2)CC12CC[NH2+]CC2 | C39688733_decoy | MK14 | Decoy | 0 | -8.25246 | -5.01 | -1.51 | -3.762576 | 160,812 |
CC[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1 | C15947160_decoy | MK14 | Decoy | 0 | -8.90519 | -5.64 | -0.44 | -4.457663 | 171,062 |
CCCCn1c(N)c(N(CCOC)C(=O)[C@H]2CC(=O)N(c3ccccc3[C@H](C)CC)C2)c(=O)[nH]c1=O | C12881894_decoy | MK14 | Decoy | 0 | -6.74875 | -5.21 | -2.84 | -3.750206 | 164,380 |
Cc1ccc([C@H](C)NC(=O)C2CC[NH+](Cc3nc(-c4cccc(Br)c4)no3)CC2)cc1 | C30978802_decoy | WEE1 | Decoy | 0 | -9.5601 | -8.19 | -1.87 | -8.111734 | 111,621 |
O=C(NCC[C@H]1C=c2ccccc2=[NH+]1)/C(=C/c1cccnc1)NC(=O)c1ccccc1 | C63514519_decoy | WEE1 | Decoy | 0 | -7.5407 | -9.35 | -3.14 | -8.031485 | 113,044 |
COc1cc(OC)c(OC)cc1/C=C1/Oc2c(C[NH+]3C[C@H](C)C[C@H](C)C3)c(O)cc(C)c2C1=O | C41583624_decoy | MK14 | Decoy | 0 | -10.1758 | -6.48 | -0.94 | -5.960937 | 192,456 |
CN(CCC1=NO[C@@H]([C@H]2C=c3cc(Cl)ccc3=[NH+]2)N1)C(=O)c1cc(F)ccc1F | C65183084_decoy | MK14 | Decoy | 0 | -6.48046 | -5.41 | -1.53 | -3.274421 | 190,621 |
CCCCNC(=O)N1CC[NH+](CCn2c(OCC)nc3sc4c(c3c2=O)CCCC4)CC1 | C28558337_decoy | MK14 | Decoy | 0 | -9.48342 | -7.86 | -4.19 | -10.997112 | 183,443 |
CCCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccs4)ccc32)cc1 | C38650793_decoy | MK14 | Decoy | 0 | -7.03231 | -5.72 | -2.16 | -4.694234 | 168,959 |
COc1ccc(-c2nc3c(s2)C[NH+]([C@@H](C(=O)[O-])c2c[nH]c4cc(NC(C)=O)ccc24)CC3)cc1 | C31812978_decoy | MK14 | Decoy | 0 | -9.70477 | -7.41 | -1.54 | -6.021477 | 186,690 |
CC(C)CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1 | C04843246_decoy | CXCR4 | Decoy | 0 | -6.19357 | -8.13 | -2.28 | -6.936774 | 83,437 |
C[NH+](C)C(C)(C)C[NH2+]C[C@@H](O)c1cccc(Br)c1 | C43411401_decoy | CXCR4 | Decoy | 0 | -7.97414 | -6.01 | -1.85 | -7.563579 | 83,068 |
O=S(=O)(NCCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1cccc2ccccc12 | C35000312_decoy | MK14 | Decoy | 0 | -6.65863 | -4.06 | -2.1 | -3.016774 | 179,305 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.