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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC(C)(C)OC(=O)N1CCc2[nH]/c(=N/C(=O)c3ccc(=O)[nH]c3)sc2C1 | C22528120_decoy | WEE1 | Decoy | 0 | -6.99446 | -8.86 | -0.43 | -14.318146 | 112,263 |
CN1C(=O)[C@@H]2[C@H](N=C(Oc3cccc(/C=C(\C#N)C4[NH+]=c5ccccc5=[NH+]4)c3)N2C)N(C)C1=O | C39770425_decoy | MK14 | Decoy | 0 | -7.16018 | -6.77 | -3.3 | -4.720354 | 158,588 |
Cc1nc(Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cs1 | C31811350_decoy | CXCR4 | Decoy | 0 | -5.84955 | -6.98 | -1.52 | -2.93771 | 85,597 |
CCCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)Nc3ccc(SC)cc3)c1)NC(=O)CCC2=O | C65011143_decoy | MK14 | Decoy | 0 | -7.31589 | -7.2 | -4.56 | -4.844662 | 184,671 |
CCCC12CN3CC(C)(CN(C1)C3c1c[nH]c3ccc(OC)cc13)C2 | C19333624_decoy | MK14 | Decoy | 0 | -6.1207 | -4.7 | -4.3 | -2.849565 | 185,617 |
N#Cc1ccc(C(=O)NNC(=O)NCC2([NH+]3CCSCC3)CCCC2)cc1 | C61865226_decoy | WEE1 | Decoy | 0 | -7.79308 | -8.89 | -2.57 | -10.808322 | 117,029 |
Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 | C14277731_decoy | WEE1 | Decoy | 0 | -8.82433 | -9.04 | -2.44 | -6.634996 | 116,411 |
CC(C)[C@@H](NC(=O)NCC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1 | C10494344_decoy | MK14 | Decoy | 0 | -6.74412 | -5.11 | -1.3 | -3.711294 | 188,180 |
COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2ccc(F)cc2)c(OC)c1 | C40267401_decoy | MK14 | Decoy | 0 | -9.99942 | -5.23 | -0.2 | -4.334662 | 176,766 |
[NH3+]C[C@H](Oc1ccc(Cl)c2cccnc12)c1cc(Br)cs1 | C43288818_decoy | MK14 | Decoy | 0 | -8.93579 | -4.1 | -1.68 | -3.685201 | 169,792 |
O=S1(=O)N=C(c2ccccc2)C[C@H](c2ccccc2)N1 | C06575744_decoy | MK14 | Decoy | 0 | -7.10957 | -6.53 | 0.39 | -4.366072 | 163,676 |
Cc1ccc(C(C)C)c(OCC(=O)NNC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)c1 | C10506036_decoy | MK14 | Decoy | 0 | -8.5804 | -5.71 | -1.56 | -5.073021 | 168,829 |
CCOc1ccccc1[C@@H]1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[C@H]2C=CC[C@@H]21 | C14545431_decoy | MK14 | Decoy | 0 | -6.97511 | -5.03 | -0.87 | -3.294771 | 174,744 |
COc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CCC[NH+](Cc3ccc(Br)cc3)C2)cc1 | C44908552_decoy | MK14 | Decoy | 0 | -8.29179 | -4.79 | -1.9 | -4.913358 | 171,007 |
CC1=C2[C@@H](c3cccc(Cl)c3Cl)CC(=O)N[C@@H]2N(C2[NH+]=c3ccccc3=[NH+]2)N1 | C63699054_decoy | MK14 | Decoy | 0 | -7.52938 | -4.87 | -0.54 | -2.897781 | 159,800 |
COc1ccc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1 | C14651226_decoy | WEE1 | Decoy | 0 | -9.28866 | -7.98 | -1.04 | -9.17979 | 113,718 |
COc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc(C)cc2)cc2c1OCCO2 | C07363768_decoy | MK14 | Decoy | 0 | -6.22865 | -5.2 | -1.82 | -3.117643 | 174,575 |
Brc1cc(CNc2ccc3c(c2)OCCCO3)oc1Br | C50358303_decoy | MK14 | Decoy | 0 | -8.83761 | -4.55 | -0.86 | -3.695107 | 158,909 |
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(O)c2)cc1 | C18276052_decoy | MK14 | Decoy | 0 | -5.70499 | -5.05 | -1.3 | -2.804001 | 165,544 |
CC(=O)OCC(=O)[C@@H]1CC[C@]2(O)[C@H]3CC[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@@H]3CC[C@@]12C | C39942652_decoy | MK14 | Decoy | 0 | -8.23336 | -1 | -2.17 | -2.175618 | 164,063 |
CNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1 | C18013426_decoy | MK14 | Decoy | 0 | -8.14665 | -5.34 | -2.19 | -2.842695 | 193,096 |
O=C1NC(=O)/C(=C/c2ccc3oc4ccccc4c3c2)S1 | C01444263_decoy | MK14 | Decoy | 0 | -6.70936 | -4.72 | -1.97 | -2.591614 | 170,625 |
Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)[NH2+][C@@H](C)c2ccccc2Br)cc1 | C24922956_decoy | MK14 | Decoy | 0 | -5.85587 | -5.08 | -2.55 | -3.278046 | 171,943 |
O=C1c2ccccc2N[C@H](c2cc(Cl)cc([N+](=O)[O-])c2O)N1C[C@H]1CCCO1 | C12555013_decoy | MK14 | Decoy | 0 | -6.79155 | -4.91 | -2.74 | -3.238972 | 182,153 |
Cc1c(C(N)=O)sc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)c1C#N | C17079174_decoy | MK14 | Decoy | 0 | -6.18413 | -5.39 | -1.52 | -3.019256 | 166,491 |
CCCCCOc1cc([C@@H](C[NH3+])[NH+]2CCCCC2)ccc1OC | C32077490_decoy | CXCR4 | Decoy | 0 | -8.10613 | -6.91 | -2.8 | -8.199244 | 82,936 |
Nc1c(Nc2cccc3ncccc23)ncnc1Oc1ccc(Br)cc1 | C40797069_decoy | MK14 | Decoy | 0 | -8.62945 | -5.29 | -0.75 | -4.254173 | 165,109 |
CC1=NN(CC[NH+]2CCCCC2)c2nc3c(c(=O)n(CC[NH+]4CCCCC4)c(=O)n3C)n2[C@H]1C | C09707535_decoy | MK14 | Decoy | 0 | -7.8521 | -4.96 | -2.13 | -3.523396 | 158,575 |
CC[C@@H](C)c1ccc(N[C@H](c2cccnc2)c2ccc3ccc(C)nc3c2O)cc1 | C54200424_decoy | MK14 | Decoy | 0 | -6.80091 | -6.14 | -2.38 | -3.628199 | 169,165 |
Cc1ccc(C2=N[C@@H](NC(=O)CCc3nc(CS[C@@H]4[NH+]=c5ccc(C)cc5=[NH+]4)no3)SC2)cc1 | C64604225_decoy | MK14 | Decoy | 0 | -9.62838 | -5.78 | -2.66 | -5.883596 | 167,421 |
O=C(Nc1cccc(SC(F)F)c1)c1n[nH]c2ccc([N+](=O)[O-])cc12 | C66782587_decoy | MK14 | Decoy | 0 | -7.10511 | -5.21 | -1.73 | -3.496535 | 182,268 |
COc1cccc2c1N[C@@H](c1c(OC)ccc3ccccc13)[C@@H]1CC=C[C@H]21 | C14544192_decoy | MK14 | Decoy | 0 | -5.30825 | -5.74 | -3 | -2.83731 | 159,946 |
CCC[NH+](CCC)Cc1c(O)cc(C)c2c1O/C(=C\C=C\c1ccccc1)C2=O | C41584456_decoy | MK14 | Decoy | 0 | -7.98503 | -4.88 | -2.84 | -4.364543 | 167,264 |
O[C@H](C[NH+](Cc1ccccc1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1 | C38211800_decoy | MK14 | Decoy | 0 | -6.20735 | -6.26 | -1.68 | -3.578253 | 188,321 |
N#Cc1c(Cl)ncc2c1Nc1ccccc1[C@H]2c1c[nH]c2ccccc12 | C05101065_decoy | MK14 | Decoy | 0 | -5.99435 | -6.25 | -0.99 | -2.807069 | 187,431 |
O=C1[NH+]=c2cc3c(cc2=C[C@H]1CNc1ccc(CCc2nc4ccccc4[nH]2)cc1)OCO3 | C38789157_decoy | MK14 | Decoy | 0 | -8.03786 | -7.57 | -1.6 | -5.333995 | 190,246 |
CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2 | C05283600_decoy | MK14 | Decoy | 0 | -5.53486 | -5.95 | -1.88 | -2.980538 | 193,575 |
O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(C[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)[nH]c1=O | C14992363_decoy | MK14 | Decoy | 0 | -9.84694 | -5.95 | -2.35 | -5.483967 | 163,381 |
Brc1ccc(/C=[NH+]/CCCC/[NH+]=C/c2ccc(Br)cc2)cc1 | C16400322_decoy | CXCR4 | Decoy | 0 | -8.97002 | -5.31 | -3.14 | -5.632425 | 83,565 |
Cc1ccc2nc(Nc3nc(C)c(Cc4cccc5ccccc45)c(=O)[nH]3)nc(C)c2c1 | C04702836_decoy | MK14 | Decoy | 0 | -8.85998 | -6.49 | -1.49 | -4.717682 | 180,423 |
CCc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCC[NH+]2CCCC2)cc1 | C03670349_decoy | MK14 | Decoy | 0 | -7.45305 | -4.1 | -1.25 | -3.511408 | 190,323 |
O=C(C1CCN(C2[NH+]=c3ccccc3=[NH+]2)CC1)N1CCN(c2cccc(Cl)c2)CC1 | C63694921_decoy | CXCR4 | Decoy | 0 | -9.7422 | -9.36 | -2.93 | -6.91228 | 83,621 |
CNC(=O)NNS(=O)(=O)c1ccc(SC(F)(F)F)cc1 | C49151984_decoy | MK14 | Decoy | 0 | -7.40308 | -4.57 | -0.17 | -3.79355 | 165,151 |
Cc1cccc(C)c1OCc1nnc(S[C@@H](C)C(=O)Nc2ccccc2C(C)C)n1N | C21629195_decoy | MK14 | Decoy | 0 | -8.4383 | -5.66 | -2.99 | -5.126395 | 190,447 |
CC[NH+](CC)[C@@H](CNC(=O)[C@@H]1C=c2ccccc2=[NH+]C1=O)Cc1ccccc1 | C63405646_decoy | CXCR4 | Decoy | 0 | -8.40602 | -7.84 | -1.59 | -8.086418 | 85,268 |
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(C3=CCCCC3)C3CC3)CC2)cc1 | C13128662_decoy | MK14 | Decoy | 0 | -8.80145 | -6.02 | -3.23 | -4.981585 | 163,951 |
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 | C08744510_decoy | CXCR4 | Decoy | 0 | -10.7215 | -9.75 | -2.58 | -9.607643 | 84,190 |
NC(=O)c1ccc(C[NH+]2CCC3(CC2)CC(=O)c2ccc4ccccc4c2O3)cc1 | C39227175_decoy | MK14 | Decoy | 0 | -8.01375 | -6.19 | -1.76 | -3.719345 | 160,888 |
CC[C@@H](C)N1C(=O)NC(=O)/C(=C\Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O | C09433905_decoy | MK14 | Decoy | 0 | -6.5508 | -6.01 | -3 | -3.379083 | 193,187 |
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccnc2)c1 | C13568638_decoy | MK14 | Decoy | 0 | -6.90498 | -5.04 | -1.44 | -3.282386 | 175,486 |
O=c1[nH]c2ccc(/N=C/c3cc(Cc4ccccc4Cl)cc(Cl)c3O)cc2[nH]1 | C06402699_decoy | MK14 | Decoy | 0 | -9.77763 | -5.34 | -1.44 | -3.937019 | 191,366 |
CC(C)COC[C@@H](O)CNC(=O)NCc1ccccc1C[NH+]1CCC(C)CC1 | C45777571_decoy | MK14 | Decoy | 0 | -8.88295 | -5.07 | -1.56 | -3.621599 | 183,393 |
CC(=O)N1CCN(C(=O)c2coc(C[NH+](Cc3ccc(C(C)(C)C)cc3)Cc3ccc4c(c3)OCO4)n2)CC1 | C36061544_decoy | MK14 | Decoy | 0 | -7.28581 | -6.51 | -3.19 | -5.430091 | 162,851 |
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2)C(C#N)=C(N)O1 | C00705927_decoy | MK14 | Decoy | 0 | -5.3352 | -5.68 | -0.74 | -3.03935 | 186,875 |
CCCCC/C=C/C(=O)N(Cc1ccc(C)o1)[C@@H](C(=O)NC1CCCCC1)c1c(OC)ccc2ccccc12 | C36557479_decoy | MK14 | Decoy | 0 | -5.73973 | -5.1 | -4.18 | -4.260487 | 180,543 |
Cc1cc(Br)c(NC(=O)C[NH+](CCCO)C(C)C)c(Br)c1 | C50105919_decoy | MK14 | Decoy | 0 | -6.87803 | -3.56 | -1.23 | -3.163902 | 157,808 |
Cc1cc(NCc2cc(F)ccc2[N+](=O)[O-])ccc1Br | C35308035_decoy | MK14 | Decoy | 0 | -6.52525 | -7.34 | -0.28 | -7.149068 | 188,753 |
C[NH+]1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccc(Br)cc2)C1 | C20927271_decoy | MK14 | Decoy | 0 | -7.46864 | -5.17 | -1.98 | -3.644278 | 166,634 |
CC1(C)[C@H]2CC=C(C[NH+](CCCc3ccccc3)CCN3CCN(C(=O)NC4CCCCC4)CC3)[C@@H]1C2 | C35096486_decoy | MK14 | Decoy | 0 | -7.97635 | -6.05 | -4.2 | -4.041564 | 162,645 |
Cc1cc(C)cc(-n2c(C)c(C)n3c4c(=O)n(C[C@H](C)CNc5ccccc5N)c(=O)n(C)c4nc23)c1 | C10048492_decoy | MK14 | Decoy | 0 | -6.53492 | -5.68 | -1.79 | -3.45589 | 181,881 |
Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)nc2n1 | C13097381_decoy | MK14 | Decoy | 0 | -8.9658 | -5.9 | -1.78 | -4.98091 | 181,834 |
Cc1ccc2c(c1)=C(CCN1C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC1=O)C[NH+]=2 | C63557881_decoy | MK14 | Decoy | 0 | -8.47828 | -7.45 | -2.04 | -7.060232 | 174,317 |
COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1 | C00924880_decoy | MK14 | Decoy | 0 | -8.8463 | -5.83 | -2.34 | -5.297682 | 192,972 |
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N(CCC#N)c3ccccc3)C2=O)cc1 | C31637252_decoy | MK14 | Decoy | 0 | -6.43127 | -5.76 | -2.05 | -4.31579 | 170,152 |
COc1ccc(/C=C/C(=O)c2cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c2)cc1 | C06374819_decoy | CXCR4 | Decoy | 0 | -8.38549 | -6.15 | -1.09 | -7.016297 | 85,488 |
C[NH+](C)CCN[C@H](NC(=O)c1cc2ccccc2oc1=O)C(Cl)(Cl)Cl | C39916792_decoy | MK14 | Decoy | 0 | -7.96962 | -4.29 | -1.29 | -5.031117 | 192,503 |
CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@@H]2Cc2ccccc2)C(=O)Nc2c(Cl)cccc21 | C16022191_decoy | MK14 | Decoy | 0 | -6.84693 | -5.29 | -2.42 | -3.270316 | 175,509 |
CC1=C(C(=O)OC(C)C)C(c2ccc(-c3cccc(Br)c3)o2)C(C(=O)OC(C)C)=C(C)N1 | C20841612_decoy | MK14 | Decoy | 0 | -6.49037 | -4.57 | -3.56 | -3.319606 | 184,889 |
CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)nc1[O-] | C64774488_decoy | WEE1 | Decoy | 0 | -9.09928 | -9.9 | -2.76 | -8.529197 | 112,900 |
NNC(=O)c1csc(N/N=C(/CC(=O)c2ccc(Br)cc2)C(F)(F)F)n1 | C01414998_decoy | MK14 | Decoy | 0 | -8.10329 | -7.43 | -0.67 | -5.75128 | 159,530 |
O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)c1nnc[nH]1 | CHEMBL472209_active | WEE1 | Active | 1 | -11.3534 | -12.95 | -0.44 | -21.265688 | 110,817 |
CCCC[NH+](C)[C@@H](C[NH3+])c1cc(Cl)c(OC)c(OC)c1 | C32066835_decoy | CXCR4 | Decoy | 0 | -8.18577 | -6.65 | -1.19 | -10.856707 | 83,037 |
CCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)c1cc(C)c(C)cc1C | C02377215_decoy | MK14 | Decoy | 0 | -6.77355 | -7.49 | -3.95 | -4.329168 | 186,827 |
O=C(C[NH2+]C(c1ccccc1)c1ccccc1)N1c2ccccc2NC(=O)C12CCCC2 | C09836261_decoy | MK14 | Decoy | 0 | -4.44015 | -5.54 | -3.06 | -2.607729 | 168,730 |
O=[N+]([O-])c1ccc(Cl)cc1Oc1ccc(Br)cn1 | C51625619_decoy | MK14 | Decoy | 0 | -7.5725 | -4.13 | -0.33 | -3.270961 | 185,757 |
COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc1OCc1ccccc1 | C12349350_decoy | MK14 | Decoy | 0 | -7.81515 | -6.9 | -0.99 | -4.38294 | 166,586 |
CC[C@@H](C)c1ccc(OCCn2cccc2/C=C2\C(=O)N=C([O-])N(c3ccc(OC)c(Cl)c3)C2=O)cc1 | C08914946_decoy | MK14 | Decoy | 0 | -9.83388 | -6.11 | -2.69 | -5.033604 | 186,120 |
COc1cc(/C=C2\N=C3SCN(C4CCCC4)CN3C2=O)cc(OC)c1OC | C35682134_decoy | MK14 | Decoy | 0 | -7.51326 | -5.05 | -1.18 | -4.408612 | 174,546 |
O=S(=O)(NO)c1ccc(I)cc1 | C05570003_decoy | MK14 | Decoy | 0 | -6.11801 | -4.81 | -1.74 | -2.550449 | 158,926 |
Cc1sc2nc(Sc3cnc4ccccc4n3)n(C)c(=O)c2c1C | C41872804_decoy | MK14 | Decoy | 0 | -8.10882 | -4.48 | -0.73 | -3.007776 | 188,453 |
COc1ccc(OC)c(C2=NN3[C@@H](NN[C@H]3[C@@H]3C=C(C)N=N3)SC2)c1 | C38965568_decoy | MK14 | Decoy | 0 | -5.242 | -7.38 | -1.03 | -3.984333 | 182,194 |
NC(=O)CC[C@H]1CCCN(C(=O)NC[C@@H]2CCC[NH+](Cc3cccs3)C2)C1 | C66121787_decoy | MK14 | Decoy | 0 | -9.891 | -4.66 | -3.24 | -4.401594 | 183,413 |
Cc1cc2nc3s/c(=C/c4cc5ccccc5[nH]c4=O)c(=O)n3c2cc1C | C58962470_decoy | MK14 | Decoy | 0 | -9.26151 | -5.06 | -0.91 | -3.737556 | 174,112 |
C[NH+](CC(=O)NC1CC[NH+](C2CC2)CC1)CC12CC3CC(CC(C3)C1)C2 | C42684021_decoy | MK14 | Decoy | 0 | -7.24443 | -5.06 | -2.65 | -3.702801 | 160,535 |
Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)C[NH2+]Cc1ccco1 | C08983454_decoy | MK14 | Decoy | 0 | -5.4502 | -5.12 | -1.84 | -3.066687 | 164,728 |
N#CC1=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2[C@H]1c1c(F)cccc1Cl | C38680182_decoy | MK14 | Decoy | 0 | -9.06441 | -5.39 | -2.87 | -3.887971 | 176,260 |
C[C@H]1C[C@H](C)CN(C(=O)c2ccccc2NC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)C1 | C46716857_decoy | WEE1 | Decoy | 0 | -8.43303 | -10.26 | -1.42 | -10.577681 | 110,996 |
CC(=O)c1cc2c(cc1NC(=O)C[NH2+][C@@H](c1ccc(F)cc1)c1cccs1)OCO2 | C24838125_decoy | WEE1 | Decoy | 0 | -8.89909 | -9.15 | -4.8 | -9.684295 | 111,018 |
COc1c(C)cnc(CNC(=O)NC[C@]2(O)CCCc3ccccc32)c1C | C66925782_decoy | MK14 | Decoy | 0 | -8.41318 | -5.31 | -2.19 | -4.336129 | 160,516 |
Cc1cc(O)c(C[NH+]2C[C@H](C)C[C@@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2 | C09575567_decoy | MK14 | Decoy | 0 | -7.95425 | -5.69 | -1.78 | -3.532285 | 187,927 |
CCc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3 | C02614272_decoy | MK14 | Decoy | 0 | -10.3312 | -6.4 | -4.27 | -4.86733 | 172,977 |
C[NH+](Cc1ccccc1[N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)C1CCCCC1 | C58791166_decoy | MK14 | Decoy | 0 | -9.15511 | -4.93 | -3.53 | -5.123981 | 192,618 |
O=C(NCc1ccccc1F)[C@@H]1C[C@@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12 | C06894717_decoy | MK14 | Decoy | 0 | -4.91671 | -6.18 | -3.27 | -3.032234 | 176,774 |
CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1 | C01058575_decoy | MK14 | Decoy | 0 | -6.9037 | -4.3 | -3.08 | -3.336246 | 183,980 |
CC(C)C1=[NH+][C@H](c2cc(Cl)c3c(c2)OCCO3)C(=[NH2+])N1C | C50998310_decoy | MK14 | Decoy | 0 | -6.70622 | -7.63 | -1.38 | -6.067023 | 159,158 |
CCCN(C(=O)c1cccc(O)c1O)[C@H](C(=O)NC1CCCCC1)c1cc2ccccc2c2ccccc12 | C36571252_decoy | MK14 | Decoy | 0 | -6.60225 | -6.11 | -4.1 | -3.884853 | 183,353 |
Cc1ccc(C)n1-c1sc2c(c1C(=O)NNC(=O)c1ccccc1)CCCC2 | C01027678_decoy | MK14 | Decoy | 0 | -7.21468 | -5.48 | -1.96 | -4.485931 | 177,674 |
COc1ccc(-c2n[nH]cc2C[NH2+]C[C@@H]2Cc3ccccc3CN2C)c(F)c1 | C23095258_decoy | MK14 | Decoy | 0 | -7.94797 | -5.58 | -1.22 | -5.011638 | 169,430 |
CC(=NNC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1 | C01052003_decoy | MK14 | Decoy | 0 | -7.53948 | -5.93 | -1.66 | -5.040973 | 185,222 |
NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21 | CHEMBL1088913_active | CXCR4 | Active | 1 | -8.48678 | -7.96 | -1.66 | -9.294842 | 82,605 |
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