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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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|
C[NH+](C)C1(C[NH2+]Cc2cccc(Br)c2O)CCCCC1 | C48795016_decoy | MK14 | Decoy | 0 | -8.63437 | -6.88 | -1.33 | -8.359639 | 160,295 |
C[NH+](C)[C@@H](CNC(=O)COc1ccc(Cl)c2cccnc12)c1ccsc1 | C43286077_decoy | MK14 | Decoy | 0 | -9.39883 | -5.7 | -2.66 | -5.586106 | 160,645 |
CCOC(=O)C1=C(COC(=O)c2cnc(Cl)c(Cl)c2)NC(=O)N[C@@H]1c1ccc(OC)cc1 | C39587474_decoy | MK14 | Decoy | 0 | -7.00293 | -4.71 | -0.43 | -3.51908 | 163,104 |
CCC[NH+](Cc1ccc(Cl)cc1)[C@H]1CCS(=O)(=O)C1 | C58339225_decoy | MK14 | Decoy | 0 | -7.6385 | -4.01 | -2.05 | -3.409054 | 158,650 |
Cc1cc(C(=O)COC(=O)c2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccc2c(c1)OCCO2 | C10526001_decoy | MK14 | Decoy | 0 | -9.16806 | -5.52 | -1.54 | -4.962523 | 164,178 |
CCC[NH+]1CCN(CCCN2C(=O)c3cc4occc4n3C[C@]2(C)C(=O)NC2CCCCC2)CC1 | C21810719_decoy | MK14 | Decoy | 0 | -7.66889 | -5.07 | -2.29 | -3.993572 | 182,795 |
O=C(Nc1ccc(Br)cc1)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@@H]1c1ccccc1 | C09236947_decoy | WEE1 | Decoy | 0 | -8.26276 | -9.85 | -2.85 | -8.132634 | 114,966 |
Cc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(N/N=C/C=C/c2ccccc2)n1 | C59016308_decoy | MK14 | Decoy | 0 | -8.68828 | -4.13 | -1.85 | -3.908067 | 190,468 |
Cc1ccccc1C[C@@H](C)NC(=O)C[NH+]1CCN(c2ccccc2O)CC1 | C51184569_decoy | MK14 | Decoy | 0 | -8.02079 | -1.07 | -1.19 | -1.368226 | 169,546 |
Cc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3c(C)cc(C)cc3C)n2N)cc1 | C03500101_decoy | WEE1 | Decoy | 0 | -8.26095 | -8.87 | -2.4 | -9.234569 | 115,412 |
CCCc1cc(S(=O)(=O)Oc2ccccc2)ccc1N1CC[NH2+][C@@H](c2ccccc2O)C1 | C39529218_decoy | MK14 | Decoy | 0 | -8.93759 | -5.84 | -1.87 | -4.755377 | 170,951 |
CSC1=NC2=[NH+]C3=C([C@H](c4cccc(C)c4)Oc4ccccc43)[C@H](c3ccc(C)cc3)N2N1 | C09291785_decoy | MK14 | Decoy | 0 | -6.59245 | -7.13 | -3.67 | -3.575165 | 173,251 |
CCc1ccccc1-n1cnnc1SCC(=O)NC[C@H](c1cccc(Cl)c1)[NH+]1CCCC1 | C59894334_decoy | MK14 | Decoy | 0 | -9.27629 | -5.07 | -2.71 | -4.519579 | 188,966 |
COc1ccc(C(=O)[O-])cc1NC(=O)[C@H]1CC(O)=Nc2c(C)c(-c3ccc(Cl)cc3)nn21 | C35684919_decoy | WEE1 | Decoy | 0 | -9.38992 | -9.05 | -1.14 | -8.595209 | 112,897 |
CC(C)Cn1[nH]c2c3c(ccc2c1=O)C(=O)c1ccccc1C3=O | C08686118_decoy | MK14 | Decoy | 0 | -8.43009 | -4.71 | -1.93 | -3.188608 | 164,706 |
CC(C)c1ccc(-c2nc3ccc(N)cn3c2CN2C[C@H](C)O[C@@H](C)C2)cc1 | C36272615_decoy | MK14 | Decoy | 0 | -5.92014 | -4.98 | -1.44 | -3.070442 | 177,693 |
CCc1ccc(OCCCC(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)c(Br)c1 | C40959320_decoy | MK14 | Decoy | 0 | -7.06282 | -6.39 | -1.66 | -4.209597 | 175,965 |
O=C(N1CCc2[nH]c[nH+]c2C1)C1(Oc2ccc(Cl)cc2)CC[NH2+]CC1 | C65532334_decoy | CXCR4 | Decoy | 0 | -8.61408 | -7.99 | -1.18 | -8.243818 | 83,385 |
C=CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@H]3CC(=O)OC)nc3c(C)cccn3c2=O)SC1=S | C02342287_decoy | MK14 | Decoy | 0 | -5.41827 | -4.31 | -1.99 | -2.795661 | 193,172 |
COc1cccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccccc2OC)c1 | C02915250_decoy | MK14 | Decoy | 0 | -6.40178 | -5.33 | -2.1 | -3.103708 | 177,604 |
Clc1ccc(-n2cc(-c3ccccc3)c3c(NC[C@@H](c4ccco4)N4CCOCC4)ncnc32)cc1 | C41098021_decoy | MK14 | Decoy | 0 | -7.12439 | -5 | -4.29 | -3.527077 | 184,761 |
Cc1ccc(C[NH+](C)[C@H](C)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)cc1 | C15298733_decoy | MK14 | Decoy | 0 | -7.34751 | -6.82 | -1.77 | -6.794945 | 169,456 |
O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCN1CCOCC1 | CHEMBL521051_active | WEE1 | Active | 1 | -10.9884 | -12.43 | 0.21 | -20.270301 | 110,885 |
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)COC(=O)C12C[C@H]3C[C@@H](C1)CC(c1ccccc1)(C3)C2 | C16805233_decoy | WEE1 | Decoy | 0 | -8.87712 | -10.15 | -2.92 | -8.630473 | 115,047 |
O=C(N/N=C(\C=C\c1ccccc1)c1ccccc1)[C@H]1C[C@H]1c1ccccc1 | C22017264_decoy | MK14 | Decoy | 0 | -5.44919 | -4.57 | -0.88 | -3.206699 | 185,302 |
C=CC[NH+](Cn1nc(-c2ccc(Cl)cc2)n(C)c1=S)C1CCCC1 | C62581095_decoy | MK14 | Decoy | 0 | -8.68456 | -6.92 | -1.37 | -9.559478 | 161,064 |
Cc1cc(C(=O)NNC(=O)c2cc(-c3ccco3)nn2-c2ccccc2)c(C)o1 | C25953209_decoy | WEE1 | Decoy | 0 | -7.62216 | -9.51 | -3.76 | -7.890702 | 112,322 |
O=[N+]([O-])c1cc(F)ccc1NCc1cc(F)cc(Br)c1 | C48625866_decoy | MK14 | Decoy | 0 | -6.50486 | -7.85 | -0.04 | -7.460254 | 185,605 |
Cc1cc(C)c2c(N)c(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CCCC4)sc2[nH+]1 | C36645736_decoy | MK14 | Decoy | 0 | -10.2844 | -5.85 | -1.72 | -4.702952 | 183,596 |
CC[NH+](CC)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)c([N+](=O)[O-])c1)N2 | C14470577_decoy | MK14 | Decoy | 0 | -5.73435 | -5.03 | -0.65 | -2.997618 | 186,465 |
CCOC(=O)[C@H]1CCC[NH+](Cc2c(O)ccc3c(Cc4ccc(Cl)cc4)noc23)C1 | C41586556_decoy | MK14 | Decoy | 0 | -8.45133 | -7.72 | -1.74 | -10.322211 | 162,761 |
CCOc1ccccc1[C@H]1[C@@H]2CN(C)CC=C2C(C#N)=C(N)C1(C#N)C#N | C19800664_decoy | MK14 | Decoy | 0 | -5.84629 | -4.91 | -1.23 | -2.699504 | 192,736 |
COc1cc(C[NH2+]CC[NH2+]C[C@@H](C)O)cc(Br)c1OC | C20500230_decoy | CXCR4 | Decoy | 0 | -8.0649 | -7.18 | -4.3 | -3.907129 | 85,367 |
O=C(CSc1n[nH]c(NN=C2CCCC2)n1)Nc1ccc(I)cc1 | C59040386_decoy | MK14 | Decoy | 0 | -8.25396 | -5.31 | -1.11 | -4.402092 | 161,819 |
COc1ccc(C[C@H]2CCC[NH+]2CC(=O)N2CCC[C@@H]2c2cccs2)cc1 | C52132861_decoy | MK14 | Decoy | 0 | -7.98347 | -4.27 | -3.82 | -3.476572 | 161,055 |
Cc1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@H](C)O)cccc1[N+](=O)[O-] | C13148732_decoy | MK14 | Decoy | 0 | -6.1352 | -4.74 | -2.94 | -4.123341 | 166,382 |
CCCCCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1ccc(C)cc1 | C38704695_decoy | MK14 | Decoy | 0 | -6.17862 | -3.78 | -0.88 | -2.910581 | 180,459 |
Cc1ccccc1S(=O)(=O)N(C[C@H](O)C[NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1 | C02948054_decoy | MK14 | Decoy | 0 | -6.12782 | -4.87 | -4.05 | -3.412997 | 161,423 |
Cc1ccc(/C=N/Nc2nc(SCC(=O)Nc3ccccc3SCc3ccc(F)cc3)n[nH]2)o1 | C59020070_decoy | MK14 | Decoy | 0 | -9.6802 | -7.05 | -2.27 | -6.05471 | 180,117 |
O=C(NNC1=CCCCc2ccccc21)c1ccccc1OCc1ccccc1Cl | C03300374_decoy | MK14 | Decoy | 0 | -8.49639 | -6.98 | -4.17 | -4.604628 | 164,809 |
COc1ccc(-c2c(C(F)(F)F)oc3c(C[NH+]4CCC[C@@H](C)C4)c(O)ccc3c2=O)cc1 | C08914924_decoy | MK14 | Decoy | 0 | -6.94089 | -7.95 | -3.01 | -4.237241 | 172,573 |
CCc1ccc(NC(=S)N(Cc2ccccc2OC)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1 | C59088250_decoy | WEE1 | Decoy | 0 | -9.63718 | -8.67 | -3.76 | -8.947704 | 114,341 |
CCCN1C(=[NH2+])[C@@H](c2cccc(Br)c2)[NH+]=C1CC | C50988224_decoy | MK14 | Decoy | 0 | -6.70834 | -6.76 | -2.1 | -6.116267 | 170,310 |
C[NH+](C)CC[NH2+]Cc1cc(Cl)ccc1OS(=O)(=O)c1ccc(F)cc1 | C35828833_decoy | MK14 | Decoy | 0 | -6.05016 | -6.05 | -1.96 | -4.633284 | 160,541 |
Cc1ccc(NC(=O)NCCNc2cc(-n3ccnc3C)nc(C)n2)c(C)c1 | C67613318_decoy | MK14 | Decoy | 0 | -6.91473 | -6.21 | -4.07 | -3.922894 | 184,321 |
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1sccc1-c1nc2ccccc2s1 | C38493088_decoy | MK14 | Decoy | 0 | -7.27902 | -4.86 | -2.24 | -3.788158 | 177,055 |
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2c(OCc3ccccc3Cl)ccc3ccccc23)c(Cl)c1 | C16525920_decoy | MK14 | Decoy | 0 | -6.68168 | -3.14 | -3.17 | -2.922436 | 162,635 |
COC(=O)C1=NN(c2ccccc2)[C@@]2(S1)S[C@H](c1ccccc1)c1ccccc12 | C59123798_decoy | MK14 | Decoy | 0 | -5.4216 | -5.05 | -1.93 | -2.840163 | 172,264 |
CCCCNC(=O)N1CCN(C(=O)C[NH+]2CCc3sccc3[C@@H]2c2ccc(OC)cc2)C[C@H]1C | C34829941_decoy | MK14 | Decoy | 0 | -6.02291 | -5.38 | -3.47 | -3.472496 | 191,840 |
CCc1cccc(CC)c1NC(=O)CN(CCC1=c2ccccc2=[NH+]C1)S(=O)(=O)c1ccccc1 | C63127295_decoy | MK14 | Decoy | 0 | -8.7257 | -6.36 | -4.5 | -4.766289 | 161,961 |
CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 | C08831562_decoy | MK14 | Decoy | 0 | -9.43781 | -5.25 | -2.61 | -5.439608 | 178,174 |
COc1ccccc1C[C@H](C)NC(=O)[C@H]1CN(C(=O)[C@@H](Oc2ccccc2)C(C)C)CC12CC[NH2+]CC2 | C39686726_decoy | MK14 | Decoy | 0 | -6.67108 | -6.46 | -4.43 | -4.121371 | 190,104 |
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)N=N1)[C@@H]2c1ccccc1Br | C39359473_decoy | MK14 | Decoy | 0 | -6.36711 | -4.71 | -0.5 | -2.436751 | 174,096 |
CC(C)CN1CCN(S(=O)(=O)c2ccc(Br)cc2N)CC1 | C40334517_decoy | MK14 | Decoy | 0 | -7.43097 | -3.83 | -2.03 | -2.969677 | 193,391 |
CC(C)OC(=O)c1sc2[nH+]c(N3CCOCC3)c3c(c2c1N)CC(C)(C)OC3 | C06727860_decoy | MK14 | Decoy | 0 | -7.15971 | -4.71 | -3.04 | -3.084956 | 161,325 |
CC[C@@H](CNC(=O)c1c(C)nn(Cc2ccc(C)cc2)c1Cl)[NH+]1CCc2ccccc2C1 | C32446731_decoy | MK14 | Decoy | 0 | -9.25112 | -5.35 | -2.89 | -4.316285 | 174,335 |
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccccc2O)N3)c(C)c1 | C14474057_decoy | MK14 | Decoy | 0 | -7.37738 | -6.44 | -3.53 | -3.675549 | 176,289 |
O=C(NC1CCCCCC1)[C@H]1CN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC12CC[NH2+]CC2 | C39633759_decoy | WEE1 | Decoy | 0 | -8.7625 | -7.71 | -2.76 | -6.588215 | 111,672 |
C[NH+](C)CCCN(C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cccs1)c1nc2c(Cl)cccc2s1 | C36648071_decoy | MK14 | Decoy | 0 | -6.17512 | -4 | -2.94 | -3.072363 | 192,859 |
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C | C12877652_decoy | MK14 | Decoy | 0 | -7.82264 | -6.83 | -1.87 | -3.243851 | 172,038 |
Cc1ccc(-c2csc3nc(CSc4nnc(NCc5ccccc5)s4)[nH]c(=O)c23)s1 | C12818921_decoy | MK14 | Decoy | 0 | -9.73282 | -8.9 | -1.48 | -8.764482 | 178,428 |
Cc1nnc(-c2ccc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)c(C)c2)o1 | CHEMBL523559_active | MK14 | Active | 1 | -9.01827 | -7.56 | -3.57 | -5.23152 | 157,341 |
CC[C@@H](C)c1ccccc1O[C@H](CC)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccnc2OC)cc1 | C66200377_decoy | MK14 | Decoy | 0 | -6.42714 | -5.15 | -5.02 | -3.399352 | 186,220 |
Cc1ccc(S(=O)(=O)NCc2cc3cc(C(C)C)ccc3[nH]c2=O)s1 | C41169149_decoy | MK14 | Decoy | 0 | -8.38704 | -7.46 | -1.07 | -8.835388 | 169,491 |
COc1ccc2c(c1)[C@H]1C[C@@](C)(O2)N(c2ccc(Br)cc2)C(=S)N1 | C40374249_decoy | MK14 | Decoy | 0 | -6.50784 | -4.45 | 0.11 | -2.651354 | 158,902 |
CCOc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)[C@@H](c3nnnn3Cc3ccco3)C(C)C)cc2c1 | C13500513_decoy | MK14 | Decoy | 0 | -7.31672 | -5.52 | -1.7 | -4.109914 | 185,991 |
O=C(Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1)c1cc(F)c(F)c(F)c1F | C13396353_decoy | WEE1 | Decoy | 0 | -8.79247 | -7.53 | -2.36 | -5.739479 | 111,422 |
COc1ccc2nc(Cl)c(/C=N/Nc3ncnc4scc(-c5ccccc5)c34)cc2c1 | C09292337_decoy | MK14 | Decoy | 0 | -6.93431 | -5.76 | -1.45 | -3.670162 | 185,879 |
C[C@H](NC(=O)NCc1cccs1)c1ccc(NC(=O)c2ccc(F)cc2)cc1 | C55339666_decoy | WEE1 | Decoy | 0 | -8.9922 | -7.32 | -4.18 | -6.827397 | 113,434 |
Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc1 | C01197323_decoy | MK14 | Decoy | 0 | -8.48972 | -7.01 | -1.4 | -6.025531 | 158,882 |
CCN1/C(=C/C(=O)CSc2n[nH]c(N)n2)C(C)(C)c2c1ccc1ccccc21 | C06472969_decoy | MK14 | Decoy | 0 | -8.83482 | -5.35 | -2.3 | -3.992168 | 189,464 |
O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1cc(Br)cc(Br)c1O | C36617153_decoy | MK14 | Decoy | 0 | -9.27627 | -5.44 | -0.29 | -3.729539 | 172,755 |
Cc1cc(C)c2nc(Nc3nc(CSc4ccccn4)cc(=O)[nH]3)nc(C)c2c1 | C09939039_decoy | MK14 | Decoy | 0 | -8.74511 | -7.66 | -2.96 | -10.981991 | 189,128 |
CC[C@H](C)[C@@H](NC(=O)c1ccsc1)C(=O)NC1[NH+]=c2ccccc2=[NH+]1 | C65305902_decoy | CXCR4 | Decoy | 0 | -8.94308 | -8.28 | -2.22 | -4.293862 | 84,027 |
COc1ccc(C2=CC(=O)N(CCC[NH2+]C[C@H]3COc4ccccc4O3)c3ccccc3S2)cc1 | C48533921_decoy | MK14 | Decoy | 0 | -9.5785 | -6.44 | -2.99 | -5.294391 | 165,268 |
CC[NH+](CC)CCCNc1ccc(-c2ccc(Br)cc2)n[nH+]1 | C20723817_decoy | CXCR4 | Decoy | 0 | -8.94864 | -7.03 | -1.97 | -7.330989 | 83,961 |
Cc1sc2nc([C@@H](C)OC(=O)c3cc(-c4ccco4)nc4ccccc34)[nH]c(=O)c2c1C | C11398611_decoy | MK14 | Decoy | 0 | -6.83545 | -5.69 | -2.73 | -4.388796 | 177,577 |
CCOc1cc2c(cc1S(=O)(=O)C(C)C)[C@@H]1CO[P@@](=O)(S(=O)(=O)c3ccccc3)NN1CC2 | C39465838_decoy | MK14 | Decoy | 0 | -5.70648 | -5.82 | -2.87 | -3.522731 | 164,263 |
O=C(C[NH+]1CCN(Cc2nc3ccccc3s2)CC1)NC[C@@H]1COc2ccccc2O1 | C22786085_decoy | MK14 | Decoy | 0 | -8.1484 | -6.92 | -3.3 | -5.577899 | 171,492 |
CC(C)[C@H](C(=O)N1CCc2sccc2[C@H]1C)/C(N)=N/O | C44879006_decoy | MK14 | Decoy | 0 | -7.77633 | -1.34 | -2.34 | -2.988126 | 159,149 |
Cc1ccc2ccc([C@@H](Nc3cc[nH+]cc3)c3ccncc3)c(O)c2n1 | C54200439_decoy | MK14 | Decoy | 0 | -7.41455 | -5.64 | -0.63 | -3.524351 | 175,154 |
C[NH+](C)CCCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1)c1nc2ccccc2s1 | C36648011_decoy | MK14 | Decoy | 0 | -9.33908 | -5.5 | -2.61 | -5.77057 | 192,848 |
CCCC[C@H](C)C(=O)N1C[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)C2(CC[NH2+]CC2)C1 | C39693529_decoy | MK14 | Decoy | 0 | -6.28221 | -4.81 | -2.98 | -2.837364 | 190,346 |
O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2nc3c(s2)CCCC3)c1 | C09909492_decoy | WEE1 | Decoy | 0 | -10.419 | -10.38 | -1.58 | -10.503241 | 114,146 |
CCS(=O)(=O)Nc1cccc(N2CCC([NH2+][C@@H](C)Cn3ccc4ccccc43)CC2)c1 | C12151636_decoy | MK14 | Decoy | 0 | -7.09048 | -4.37 | -4.43 | -3.217538 | 190,231 |
CC[C@H](c1nnnn1Cc1ccc(OC)cc1)[NH+](Cc1cccs1)Cc1cc2ccc(C)c(C)c2[nH]c1=O | C13065078_decoy | MK14 | Decoy | 0 | -6.90018 | -7.47 | -1.2 | -4.400122 | 162,437 |
CCSc1nnc2c(n1)O[C@H](c1ccc(-c3ccc(Cl)cc3)o1)Nc1ccc(Br)cc1-2 | C02086966_decoy | MK14 | Decoy | 0 | -8.20143 | -5.22 | -2.69 | -3.926425 | 172,924 |
O=C(N[C@@H]1CCCC[C@@H]1CS(=O)(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc2c(c1)=[NH+]CC=2Cl | C52635036_decoy | MK14 | Decoy | 0 | -6.30715 | -5.85 | -1.38 | -3.9001 | 179,865 |
O=C(NC12CC3CC(CC(C3)C1)C2)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1c1ccc(F)cc1 | C63571822_decoy | MK14 | Decoy | 0 | -5.82065 | -5.07 | -2.44 | -3.386396 | 172,416 |
O=C(CSc1nnc(Nc2cccc(F)c2)s1)N[C@@H](c1ccc(F)cc1)c1cccs1 | C19241252_decoy | MK14 | Decoy | 0 | -8.71978 | -5.4 | -1.82 | -5.32867 | 177,743 |
CC[C@@H](C)N1C(=O)C(C#N)=C(C)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C1=O | C38605095_decoy | MK14 | Decoy | 0 | -7.94079 | -4.56 | -0.36 | -4.327795 | 185,051 |
C[C@@H](CC(=O)NCc1cn2cc(Cl)ccc2n1)NC(=O)C1CCCCC1 | C66606017_decoy | MK14 | Decoy | 0 | -7.71207 | -6.69 | -3.48 | -4.489404 | 187,270 |
CC[C@@H](C)[NH+](CC)[C@@H](C[NH3+])c1ccc(OC)c(Br)c1 | C38052116_decoy | CXCR4 | Decoy | 0 | -8.62115 | -6.73 | -0.75 | -12.564959 | 82,995 |
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)N[C@H](C)c1ccccc1)C2 | C39293372_decoy | MK14 | Decoy | 0 | -7.25232 | -5.4 | -3.07 | -3.132044 | 192,552 |
C[C@H]([NH3+])[C@@H](c1ccc(Br)cc1)[NH+]1CCC[C@@H]1C(=O)N(C)C | C42953562_decoy | CXCR4 | Decoy | 0 | -8.19742 | -6.28 | -2.22 | -7.182722 | 85,052 |
COc1ccccc1/C=C/C([O-])=N/C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccc(Cl)cc2)N1 | C02256708_decoy | MK14 | Decoy | 0 | -6.91034 | -6.43 | -2.58 | -4.108171 | 160,417 |
CC[C@@H](c1nnnn1C1CCCC1)[NH+](Cc1ccccc1)Cc1cc2cc(OC)ccc2[nH]c1=O | C13064032_decoy | MK14 | Decoy | 0 | -9.00839 | -5.12 | -3.78 | -5.257254 | 182,687 |
O=C1S/C(=C\c2cccs2)C(=O)N1CC(=O)N1CCCc2ccccc21 | C10537725_decoy | MK14 | Decoy | 0 | -4.99152 | -4.51 | -0.3 | -2.417443 | 192,078 |
CCOc1cc([C@@H](C#N)Nc2cccc(Br)c2)ccc1O | C37937433_decoy | MK14 | Decoy | 0 | -8.84976 | -6.32 | -1.13 | -7.58482 | 173,594 |
COC(=O)CC1=NN([C@@H]2Nc3ccccc3S2)C(=O)/C1=C(\C)NCCc1c[nH]c2ccc(OC)cc12 | C39353286_decoy | MK14 | Decoy | 0 | -9.65014 | -7.31 | -1.9 | -8.067499 | 162,252 |
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