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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1ccccc1NC(=O)N1Cc2c(sc3c2CC[NH+](C)C3)-n2cccc2[C@H]1c1ccc(Cl)cc1 | C35427206_decoy | MK14 | Decoy | 0 | -5.75943 | -4.55 | -4.63 | -2.83361 | 188,570 |
CC(C)OC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc([N+](=O)[O-])cc2)N3)sc2c1CCCC2 | C01811156_decoy | WEE1 | Decoy | 0 | -8.88098 | -10.15 | -2.22 | -7.746385 | 116,574 |
COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@H]1CCC[C@H](C)[C@H]1C | C36066228_decoy | WEE1 | Decoy | 0 | -9.6789 | -5.97 | -2.74 | -7.052129 | 111,933 |
CCN(C(=O)[C@@H]1CC(=O)N(CCC2=c3cc(Cl)ccc3=[NH+]C2)C1)c1ccccc1C | C63557859_decoy | CXCR4 | Decoy | 0 | -8.44705 | -8.8 | -1.71 | -7.411536 | 85,782 |
CCOc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CCCC3=O)cc1 | C00677607_decoy | MK14 | Decoy | 0 | -6.2782 | -5.9 | -1.7 | -3.268318 | 159,931 |
Cc1ccc(C(=O)N/N=C/c2ccc(O)c(Br)c2)cc1 | C03217491_decoy | WEE1 | Decoy | 0 | -7.83455 | -5.52 | -0.77 | -4.620062 | 114,659 |
[NH3+]C[C@H]1CCCCN1Cc1ccc(-c2ccc(Br)cc2)o1 | C44558982_decoy | MK14 | Decoy | 0 | -8.27249 | -6.72 | -0.63 | -9.521795 | 159,411 |
CC1=NN([C@H]2Nc3ccccc3S2)C(=O)/C1=C(/C)NCCC1=c2ccccc2=[NH+][C@H]1C | C63097162_decoy | WEE1 | Decoy | 0 | -9.50545 | -5.77 | -2.7 | -6.137877 | 111,194 |
C[C@H]1[C@@H]2[NH+]=c3ccccc3=C2CCN1C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C | C64117388_decoy | MK14 | Decoy | 0 | -6.66042 | -6.08 | -2.74 | -3.893401 | 168,571 |
CC(=O)/[NH+]=c1/ccc2c(C[NH+](C)CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)cc(O)oc-2c1 | C40023608_decoy | MK14 | Decoy | 0 | -6.76859 | -6.7 | -2.57 | -4.29229 | 163,151 |
Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1 | C09238155_decoy | WEE1 | Decoy | 0 | -9.84659 | -9.44 | -0.71 | -9.170169 | 116,910 |
O=C(CC1=c2ccccc2=[NH+][C@@H]1Sc1ccccc1F)N1CCN(c2cccc[nH+]2)CC1 | C63743318_decoy | CXCR4 | Decoy | 0 | -9.06761 | -9.7 | -1.22 | -9.402824 | 85,321 |
O=C(Nc1nnc(-c2ccc(Br)cc2)s1)c1ccccc1[N+](=O)[O-] | C04070386_decoy | MK14 | Decoy | 0 | -7.68036 | -6.87 | 0.01 | -6.568509 | 161,272 |
C[C@H]([NH2+]Cc1cccc(Br)c1)c1nnc2n1CCC2 | C35255346_decoy | MK14 | Decoy | 0 | -7.60088 | -7.13 | -1.5 | -7.462227 | 171,429 |
Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)n1 | C04744644_decoy | MK14 | Decoy | 0 | -8.63763 | -5.16 | -1.46 | -4.27738 | 176,956 |
COc1ccccc1C[NH+](C)[C@H](C[NH3+])c1cc(C)sc1C | C49687421_decoy | CXCR4 | Decoy | 0 | -7.77245 | -6.59 | -3.31 | -7.666061 | 83,022 |
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C(N)=O)C1 | C08832440_decoy | MK14 | Decoy | 0 | -6.91347 | -4.67 | -1.58 | -3.344027 | 183,324 |
CCC[NH+](CC(=O)NC)CC(=O)NC1CC[NH+](C2CC2)CC1 | C64509156_decoy | CXCR4 | Decoy | 0 | -7.92762 | -6.65 | -4.01 | -3.574701 | 84,782 |
Cc1ccc2c(c1)=[NH+][C@@H](/C(C#N)=C/c1ccccc1OCc1ccc(Cl)cc1Cl)[NH+]=2 | C39443786_decoy | MK14 | Decoy | 0 | -6.57488 | -4.54 | -4.38 | -3.218925 | 160,095 |
N#Cc1c(/N=C/N2CCCC2)sc2c1CCCC2 | C00227182_decoy | MK14 | Decoy | 0 | -8.25017 | -6.81 | -0.57 | -6.835985 | 171,376 |
C[C@H](Sc1nc(N)c2c3c(sc2n1)CCCC3)C(=O)NCc1ccc2c(c1)OCO2 | C23590671_decoy | MK14 | Decoy | 0 | -8.24716 | -5.49 | -4.53 | -3.963476 | 190,449 |
COc1ccc(Cn2nnnc2[C@@H](C(C)C)[NH+](CCO)C[C@@H]2C=c3c(C)cc(C)cc3=[NH+]C2=O)cc1 | C39699429_decoy | MK14 | Decoy | 0 | -8.63999 | -5.95 | -4 | -4.602018 | 163,136 |
C[S@](=O)(=NS(=O)(=O)NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1 | C13466333_decoy | WEE1 | Decoy | 0 | -8.03344 | -8.57 | -3.1 | -7.588197 | 110,948 |
CC(C)COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(F)(F)F)cc2)cc1 | C21259475_decoy | MK14 | Decoy | 0 | -6.14903 | -4.67 | -1.43 | -2.867448 | 175,605 |
O=C(NCCc1ccccc1)c1cccc2c1N[C@@H](c1ccc(O)cc1O)[C@@H]1CC=C[C@@H]21 | C20681881_decoy | MK14 | Decoy | 0 | -8.91548 | -4.49 | -2.65 | -3.54766 | 179,779 |
Cc1cccc(Nc2nc3nonc3nc2N/N=C\c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)c1C | C08854828_decoy | MK14 | Decoy | 0 | -6.81667 | -5.11 | -2.61 | -4.058365 | 181,025 |
CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(CC(=O)NC)cc2)c(=O)c2ccccc21 | C35377759_decoy | MK14 | Decoy | 0 | -8.42618 | -6.79 | -2.08 | -5.799626 | 164,218 |
COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](Cc2ccccc2)[NH2+][C@]12C(=O)Nc1c(C)cc(C)cc12 | C08876791_decoy | MK14 | Decoy | 0 | -7.1032 | -5.88 | -1.45 | -3.552612 | 191,776 |
C[C@H]([NH3+])[C@@H]1CCCCN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl | C63193890_decoy | MK14 | Decoy | 0 | -6.76647 | -6.17 | -1.99 | -5.897561 | 171,918 |
CCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2cc(OC(=O)c3ccc(Br)cc3)ccc21 | C38650446_decoy | MK14 | Decoy | 0 | -8.31967 | -6.71 | -1.17 | -5.795792 | 186,049 |
CCC(C)(C)[C@@H]1CC[C@H]([NH3+])[C@H](N2CC[NH+](C3CC3)CC2)C1 | C48992742_decoy | CXCR4 | Decoy | 0 | -8.8893 | -6.51 | -0.43 | -7.617139 | 83,205 |
CC(C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCCC1 | C15969352_decoy | MK14 | Decoy | 0 | -6.60351 | -7.16 | -3.71 | -4.051777 | 166,598 |
Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)c(C)c1 | C03012268_decoy | WEE1 | Decoy | 0 | -8.71932 | -5.56 | -1.9 | -4.959844 | 113,298 |
Cc1ccc(CNC(=O)C[C@@H]2C(=O)NCC[NH+]2Cc2c(F)cccc2Cl)s1 | C20513911_decoy | MK14 | Decoy | 0 | -6.81379 | -4.48 | -1.72 | -3.273264 | 169,429 |
O=C(Nc1nc2c(s1)CCCC2)c1cccc(C(=O)Nc2nc3c(s2)CCCC3)n1 | C09367603_decoy | WEE1 | Decoy | 0 | -9.73247 | -11.15 | -5.78 | -12.982992 | 110,913 |
COc1ccccc1-c1cc([C@H]2C[NH+]3CC[C@H]2C[C@@H]3C[NH2+]Cc2ccc(N(C)C)cc2)n(C)n1 | C20503734_decoy | MK14 | Decoy | 0 | -7.37323 | -5.07 | -2.52 | -4.273271 | 168,144 |
CC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | C16123050_decoy | MK14 | Decoy | 0 | -5.13077 | -4.67 | -1.4 | -2.897048 | 191,585 |
OCCOc1cccc(C[NH+]2CCOc3ccc(C4(O)CCN(c5ccccc5F)CC4)cc3C2)c1 | C14986140_decoy | MK14 | Decoy | 0 | -8.23038 | -5.92 | -2.88 | -3.889016 | 190,076 |
CCCN(CC(=O)N1CCn2cccc2[C@H]1c1cccc(F)c1)C(=O)Nc1ccc(C)cc1C | C35829903_decoy | MK14 | Decoy | 0 | -6.42372 | -5.55 | -4.01 | -3.468217 | 185,909 |
Cc1cc(C)c(OCC(=O)N2CCSC2=S)cc1C | C49897333_decoy | MK14 | Decoy | 0 | -6.43432 | -6.63 | -0.92 | -8.642073 | 171,554 |
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4n3C)cc2)cc1 | C58314002_decoy | MK14 | Decoy | 0 | -8.24874 | -5.31 | -4.99 | -4.109143 | 168,213 |
C[NH+](C)[C@H](CNC(=O)C(=O)NCc1ccccc1Cl)c1cccc2ccccc12 | C10333773_decoy | MK14 | Decoy | 0 | -8.93926 | -5.73 | -2.23 | -5.035439 | 169,376 |
CCOC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2c1CC[NH+](C(C)C)C2 | C36660331_decoy | MK14 | Decoy | 0 | -8.03402 | -4.78 | -1.52 | -3.675652 | 179,854 |
NC(=O)[C@H]1N[C@H](Nc2ccccc2)S[C@H]1NC(=O)[C@@H]1C=c2cc(Cl)ccc2=[NH+]1 | C63686321_decoy | MK14 | Decoy | 0 | -7.62012 | -5.24 | -2.05 | -3.544405 | 183,664 |
CCc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCNC(C)=O)cc1 | C12592833_decoy | MK14 | Decoy | 0 | -6.21596 | -6.87 | -3.09 | -3.865123 | 169,339 |
C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 | C16267232_decoy | MK14 | Decoy | 0 | -7.42688 | -6.44 | -1.8 | -4.443723 | 192,892 |
CCc1ccc(C[NH+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)o1 | C13596526_decoy | MK14 | Decoy | 0 | -7.11641 | -6.05 | -3.3 | -4.592941 | 158,579 |
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 | C19315048_decoy | MK14 | Decoy | 0 | -5.56386 | -5.29 | -2.76 | -3.004078 | 190,746 |
O=C(N/N=C/C1=c2ccccc2=[NH+]C1)[C@@H]1C[C@H](c2cccc(OCc3ccccc3)c2)[NH+]=N1 | C39923036_decoy | CXCR4 | Decoy | 0 | -8.24937 | -9.51 | -1.47 | -4.253626 | 84,058 |
COc1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1C | C13971763_decoy | MK14 | Decoy | 0 | -8.84862 | -4.67 | -1.5 | -3.889378 | 185,491 |
O=C(NCCc1ccc(Br)s1)NC[C@@H]1CC[NH+](CC(F)(F)F)C1 | C45393826_decoy | MK14 | Decoy | 0 | -7.86133 | -4.91 | -4.21 | -4.085341 | 157,816 |
NC(=O)[C@@H]1C2=C(CCCC2)S[C@H]1NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1 | C39945009_decoy | MK14 | Decoy | 0 | -9.44392 | -5.17 | -1.66 | -4.256745 | 176,621 |
CCC(=O)Nc1c(O)c(Br)c(NC(=O)CC)c(O)c1Br | C01585755_decoy | MK14 | Decoy | 0 | -6.60059 | -6.19 | -1.34 | -3.975699 | 180,178 |
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cnn(C)c2)C2=C([O-])C[C@@H](c3ccccc3)CC2=N1 | C18096094_decoy | WEE1 | Decoy | 0 | -7.60607 | -5.59 | -1.62 | -5.25974 | 112,851 |
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc(O)c([N+](=O)[O-])c1)Nc1ccccc1N2 | C21238793_decoy | MK14 | Decoy | 0 | -5.27196 | -5.09 | -4.21 | -2.590051 | 166,693 |
Cc1ccc(C)c(C[NH+](Cc2nc(C(=O)N3CC[NH+](C)CC3)co2)[C@H](C)C(C)C)c1 | C36065564_decoy | CXCR4 | Decoy | 0 | -9.40029 | -7.75 | -4.17 | -9.396312 | 85,650 |
C[C@H](NC(=O)N1CCC(NC(=O)C2CCCCC2)CC1)[C@H]1C[C@H]2CC[C@@H]1C2 | C62473715_decoy | MK14 | Decoy | 0 | -7.54286 | -5.01 | -3.87 | -3.358678 | 186,419 |
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)C1)c1ccccc1 | C09406857_decoy | WEE1 | Decoy | 0 | -8.38707 | -11.16 | -1.28 | -10.770882 | 111,563 |
CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(/C=C(\[O-])NC3CC3)N2[C@@H]1c1ccccc1 | C35692914_decoy | WEE1 | Decoy | 0 | -9.84993 | -4.49 | -3.77 | -6.28762 | 116,480 |
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(O)c2)cc1OC | C08430530_decoy | MK14 | Decoy | 0 | -6.81782 | -5.37 | -2.77 | -3.232216 | 165,428 |
O=C(C[NH+]1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2)N1CCCCC1 | C02102159_decoy | MK14 | Decoy | 0 | -5.64748 | -5.07 | -4.01 | -2.826139 | 161,576 |
CC1=C2[C@H](N=N1)NC(=O)CS[C@H]2c1ccccc1Cl | C63525619_decoy | MK14 | Decoy | 0 | -5.58775 | -6.72 | -1.58 | -2.610548 | 170,667 |
CC(C)(C)[C@H]1CCc2c(sc(N[C@H]3OC(=O)c4ccccc43)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1 | C47136021_decoy | WEE1 | Decoy | 0 | -9.66665 | -9.95 | -0.89 | -12.914736 | 111,596 |
O=C(NC[C@H]1C=c2ccccc2=[NH+]1)c1cn(C[C@@H]2CCC[NH2+]C2)nn1 | C65426276_decoy | CXCR4 | Decoy | 0 | -8.43515 | -6.12 | -1.55 | -5.642588 | 83,384 |
Cc1c(C(=O)N2c3ccccc3C[C@@H]2C(N)=O)cccc1[N+](=O)[O-] | C09820006_decoy | MK14 | Decoy | 0 | -7.27139 | -5.06 | -4.12 | -4.311235 | 182,283 |
C[C@H]1CCCC[NH+]1Cc1ccc(CNC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1 | C46780793_decoy | MK14 | Decoy | 0 | -10.0603 | -5.93 | -2.68 | -4.82156 | 165,614 |
Cc1ccc(/C=N/Nc2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)n2N)cc1 | C20917696_decoy | MK14 | Decoy | 0 | -8.02154 | -5.65 | -2.74 | -4.293898 | 186,644 |
CCc1ccccc1N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 | C44873633_decoy | MK14 | Decoy | 0 | -7.61053 | -5.49 | -3.93 | -3.810709 | 162,608 |
CCc1ccc(C2=C[C@@H]3C(=O)N=N[C@H](SCc4ccc5c(c4)OCO5)N3N2)cc1 | C64714326_decoy | MK14 | Decoy | 0 | -8.23825 | -6.3 | -2.12 | -4.728551 | 184,419 |
NC(=O)[C@@H]1CCCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)C1 | C60530469_decoy | MK14 | Decoy | 0 | -8.07547 | -4.65 | -1.9 | -3.648036 | 170,403 |
CCCOC(=O)c1ccc(Oc2coc3c(CN4CCN(c5cccc[nH+]5)CC4)c(O)ccc3c2=O)cc1 | C41585981_decoy | MK14 | Decoy | 0 | -8.60634 | -6.23 | -0.72 | -4.776213 | 162,415 |
COc1ccc(-c2nc3cnccn3c2NC(C)(C)CC(C)(C)C)cc1O | C01347546_decoy | MK14 | Decoy | 0 | -4.61888 | -4.67 | -1.5 | -2.553762 | 165,743 |
Cc1ccc2[nH]c3nc(N/N=C/c4c5ccccc5cc5ccccc45)nnc3c2c1 | C04990073_decoy | MK14 | Decoy | 0 | -5.79987 | -6.55 | -1.41 | -3.454452 | 180,425 |
CC1CC[NH+](Cc2nc(NC[C@@H]([C@@H]3CCOC3)N3CCOCC3)c3c4c(sc3n2)CCC4)CC1 | C12864322_decoy | MK14 | Decoy | 0 | -9.77998 | -4.98 | -1.48 | -4.380621 | 188,604 |
CCCC[NH+]1CCCC[C@H]1CNC(=O)N(C)C1CC[NH+](C2CCOCC2)CC1 | C66704597_decoy | MK14 | Decoy | 0 | -7.9795 | -4.54 | -2.47 | -2.87908 | 161,720 |
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)[NH+]3CCc4sccc4[C@@H]3c3ccccc3C)CC2)cc1 | C40427324_decoy | MK14 | Decoy | 0 | -7.62302 | -5.2 | -4.29 | -4.296623 | 192,862 |
CNc1nc(N/N=C/c2cc(Br)c(O)c(Br)c2)ncc1F | C59640051_decoy | MK14 | Decoy | 0 | -7.64055 | -5.22 | -0.79 | -3.472039 | 177,016 |
Cn1c(-c2ccccc2)c(/C=N/N2CC(=O)NC2=O)c2ccccc21 | C46568619_decoy | MK14 | Decoy | 0 | -5.14826 | -4.97 | -1.54 | -2.717517 | 171,302 |
CC(C)CCN(C(=O)C[C@H]1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | C14578856_decoy | MK14 | Decoy | 0 | -5.5952 | -5.66 | -4.17 | -3.549373 | 164,382 |
Cc1cc(Br)ccc1NC(=O)C/[NH+]=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C | C12976489_decoy | MK14 | Decoy | 0 | -10.0433 | -6.35 | -2.36 | -4.797887 | 171,497 |
COc1ccc(N2C(=O)C3=C4CCCC[C@H]4SC3=N[C@H]2SCC2[NH+]=c3ccccc3=[NH+]2)cc1 | C63297488_decoy | CXCR4 | Decoy | 0 | -8.57249 | -8.99 | -1.11 | -8.468726 | 83,517 |
O=S(=O)(Oc1ccccc1)[C@@H]1CCC[C@@]2(CCC[C@H](c3ccccc3O)C2)N1Cl | C39524738_decoy | MK14 | Decoy | 0 | -8.13734 | -5.2 | -3.73 | -3.687706 | 165,510 |
COc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc([N+](=O)[O-])ccc4[nH]c3=O)=NN2)cc1OC | C09354536_decoy | MK14 | Decoy | 0 | -8.46495 | -4.91 | -2.6 | -3.782387 | 163,112 |
C[C@H](Cc1ccsc1)NC(=O)N[C@H](C)c1cccc(OC(F)F)c1 | C50112316_decoy | MK14 | Decoy | 0 | -7.08573 | -5.83 | -1.92 | -4.188576 | 178,102 |
O=c1[nH]c([C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)nc2c1nnn2Cc1cccc(Cl)c1 | C06161841_decoy | MK14 | Decoy | 0 | -9.11217 | -6.61 | -0.8 | -4.657104 | 164,259 |
CCc1c(C)nc(SCc2nc(-c3ccccc3)oc2C)nc1O | C16840773_decoy | MK14 | Decoy | 0 | -6.09288 | -5.38 | -0.72 | -3.600653 | 190,939 |
CCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccc(OC)cc4)ccc32)cc1 | C38685957_decoy | MK14 | Decoy | 0 | -8.01804 | -6.51 | -2.7 | -5.561945 | 191,508 |
COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccc(C)cc1C | C06887666_decoy | MK14 | Decoy | 0 | -5.44391 | -8.08 | -3.56 | -4.847313 | 190,778 |
CSCCC(=O)N1C[C@@H](C(=O)NCCC[NH+]2CCCC[C@H]2C)C2(CC[NH2+]CC2)C1 | C39628498_decoy | CXCR4 | Decoy | 0 | -10.693 | -6.47 | -2.27 | -8.689563 | 84,948 |
CCC(O)(CC)c1ccc(C[NH+](Cc2ccccc2F)C(C)C)o1 | C36167897_decoy | MK14 | Decoy | 0 | -8.07635 | -4.34 | -0.98 | -3.087054 | 165,646 |
Cc1cccc(O)c1NS(=O)(=O)c1ccc(Br)s1 | C38052592_decoy | MK14 | Decoy | 0 | -5.33035 | -3.84 | -2.74 | -2.605443 | 159,841 |
CCCN1C(=O)N[C@H](c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)C(C(=O)OCC)=C1C | C35711991_decoy | WEE1 | Decoy | 0 | -8.74145 | -8.17 | -4.62 | -7.629066 | 113,740 |
CC1CCC(C[NH2+][C@H](C)c2ccc3[nH]c(=O)[nH]c3c2)CC1 | C63144568_decoy | MK14 | Decoy | 0 | -5.92132 | -7.18 | -2.79 | -4.917613 | 159,219 |
COc1ccc(C[C@H]([NH3+])Cc2ccc3c(c2)OCO3)cc1 | C11601182_decoy | CXCR4 | Decoy | 0 | -6.06878 | -6.92 | -3.61 | -3.085319 | 85,389 |
Cc1c(F)cccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1N | C59045153_decoy | WEE1 | Decoy | 0 | -9.33502 | -8.19 | -2.14 | -12.054948 | 115,297 |
COc1ccc(CN2C(=O)[C@](O)([C@@H]3SC(N)=NC3=O)c3cc(Br)ccc32)cc1OC | C17878657_decoy | MK14 | Decoy | 0 | -6.47698 | -5.64 | -1.5 | -3.446206 | 179,217 |
CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)Cn1cnc2sc(C)c(C)c2c1=O | C24537849_decoy | MK14 | Decoy | 0 | -7.94761 | -5.62 | -1.95 | -4.447538 | 192,994 |
O=C1c2ccccc2C(=O)N1CSc1nc(-c2ccccc2Br)n[nH]1 | C03280162_decoy | MK14 | Decoy | 0 | -8.00113 | -6.55 | -1.19 | -4.431274 | 189,842 |
COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3ccccc3C)CC2)cc1 | C32961942_decoy | WEE1 | Decoy | 0 | -8.97439 | -5.77 | -2.57 | -5.234705 | 116,624 |
COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc(O)c(O)c(Br)c1 | C01136472_decoy | MK14 | Decoy | 0 | -6.94737 | -5.11 | -2.86 | -3.984704 | 166,475 |
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