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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1ccccc1[C@@H](CNC(=[NH2+])Nc1ccccc1)[NH+]1CCCCC1
|
C66244077_decoy
|
CXCR4
|
Decoy
| 0
| -9.2891
| -7.77
| -1.72
| -8.87329
| 82,878
|
CC[NH+](CC)CCN(C(=O)c1cc2c(ccc3ccccc32)oc1=O)c1nc2ccc(C)cc2s1
|
C36637717_decoy
|
MK14
|
Decoy
| 0
| -7.09804
| -4.71
| -3.2
| -3.685096
| 187,840
|
O=C(NCCc1cn2c([nH+]1)CCCC2)N1CCO[C@H](c2ccc(F)c(F)c2)C1
|
C67044257_decoy
|
MK14
|
Decoy
| 0
| -7.09015
| -5.35
| -2.61
| -3.701877
| 158,270
|
CCCNC(=O)CC[NH2+]C[C@@H](O)c1cccc(Br)c1
|
C45073734_decoy
|
CXCR4
|
Decoy
| 0
| -7.59997
| -6.14
| -0.58
| -7.572287
| 84,568
|
O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CC[S+]([O-])c1nnc[nH]1
|
CHEMBL472208_active
|
WEE1
|
Active
| 1
| -11.553
| -12.7
| -0.03
| -23.645774
| 110,808
|
CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O
|
C06195778_decoy
|
MK14
|
Decoy
| 0
| -6.77875
| -4.46
| -1.83
| -3.269877
| 178,437
|
COc1ccc(CCN2C(=O)[C@@H]3N=NC(c4cc(Cl)c(C)cc4O)=C3[C@@H]2c2ccc(O)c(OC)c2)cc1
|
C09124009_decoy
|
MK14
|
Decoy
| 0
| -6.96491
| -6.32
| -2.63
| -4.144759
| 188,071
|
Cc1cc(C)cc(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)NC3=[NH+]CCC3)c2)c1
|
C09712557_decoy
|
MK14
|
Decoy
| 0
| -9.28641
| -6.51
| -4.28
| -4.985254
| 162,325
|
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)/N=c1\sccn1Cc1ccc(Cl)cc1Cl)C2=O
|
C15316540_decoy
|
MK14
|
Decoy
| 0
| -6.83589
| -8.13
| -1.71
| -5.875717
| 167,482
|
NC(=O)c1ccc(SCC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c([N+](=O)[O-])c1
|
C15982542_decoy
|
MK14
|
Decoy
| 0
| -8.2407
| -7.27
| -3.13
| -4.908007
| 190,011
|
C[C@@H]1CCN(S(=O)(=O)c2ccc(F)c(S(C)(=O)=O)c2)[C@H]2CCCC[C@H]12
|
C57088323_decoy
|
MK14
|
Decoy
| 0
| -6.33955
| -4.74
| -1.6
| -2.932414
| 192,109
|
CC[C@@H](C)NC(=O)c1ccc(N2C(=O)[C@@H]3CC4=c5ccccc5=[NH+][C@@H]4[C@H](c4ccc(C)cc4)N3C2=O)cc1
|
C63376038_decoy
|
MK14
|
Decoy
| 0
| -8.54377
| -6.54
| -4.44
| -5.348099
| 162,714
|
Cc1ccc(N2C(=O)C[C@H]([NH2+]C3CCN(C(=O)C4CCCCC4)CC3)C2=O)cc1
|
C19894202_decoy
|
MK14
|
Decoy
| 0
| -7.58616
| -5.15
| -1.12
| -3.575303
| 190,999
|
COc1ccc(S(=O)(=O)NNC(=O)c2cc3c(s2)CCCCC3)cc1
|
C13042021_decoy
|
MK14
|
Decoy
| 0
| -7.68016
| -5.65
| -2.43
| -3.707827
| 178,029
|
O=C(Nc1nnc(SCc2ccc(Cl)cc2)s1)[C@@H]1CCC[C@@H](C(F)(F)F)C1
|
C59272329_decoy
|
MK14
|
Decoy
| 0
| -9.47712
| -5.8
| -1.99
| -4.718258
| 185,667
|
N#C/C(=C/c1ccccc1I)C(=O)NCCc1c[nH]c2ccccc12
|
C10128211_decoy
|
MK14
|
Decoy
| 0
| -9.07284
| -4.88
| -1.41
| -3.923276
| 184,677
|
COc1ccc(NC2=[NH+][C@@H](c3cccc(Br)c3)n3c(nc(C)cc3=O)N2)cc1
|
C09253961_decoy
|
MK14
|
Decoy
| 0
| -7.15177
| -5.14
| -4.11
| -4.048832
| 190,123
|
COc1cc2[nH+]c(N3CCC(c4ccccc4)CC3)nc(NCc3ccc(=O)[nH]c3)c2cc1OC
|
C45322775_decoy
|
MK14
|
Decoy
| 0
| -9.00686
| -6.17
| -1.73
| -4.500883
| 189,758
|
N#Cc1c(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)sc2c1CCCCC2
|
C02841005_decoy
|
MK14
|
Decoy
| 0
| -9.88131
| -4.85
| -0.62
| -4.597633
| 169,126
|
Cc1cc(C)c2c(N)c(C(=O)O[C@@H](C)C(=O)N[C@@H](C)c3ccc(F)cc3)sc2n1
|
C57481696_decoy
|
MK14
|
Decoy
| 0
| -6.59428
| -6.87
| -0.8
| -4.272363
| 165,460
|
CCc1cccc2c([C@H](CC(=O)N[C@@H](C)C(C)C)c3ccc(Cl)c(Cl)c3)c[nH]c12
|
C35556364_decoy
|
MK14
|
Decoy
| 0
| -7.19368
| -4.95
| -2.07
| -3.690818
| 166,105
|
CCOc1ccc(N2C(=S)N[C@H]3C[C@]2(C)Oc2ccc(F)cc23)cc1
|
C04372264_decoy
|
MK14
|
Decoy
| 0
| -8.20038
| -4.86
| -3.8
| -3.865769
| 171,681
|
CCC(=O)N1CCc2ccc(O[C@@H](CC)C(=O)NCC[NH+]3CCCC3)cc2[C@@H]1c1cccc(C)c1
|
C35896958_decoy
|
MK14
|
Decoy
| 0
| -7.14718
| -5.02
| -3.34
| -3.927123
| 163,803
|
COc1ccccc1[C@H]1Nc2c(OCCOc3ccccc3)cccc2[C@H]2C=CC[C@H]21
|
C14546308_decoy
|
MK14
|
Decoy
| 0
| -8.20105
| -4.68
| -2.46
| -4.458389
| 189,634
|
CCOC(=O)c1c(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)sc2c1CC(C)(C)[NH2+]C2(C)C
|
C32853919_decoy
|
MK14
|
Decoy
| 0
| -7.12762
| -5.34
| -3.77
| -4.943419
| 168,290
|
C=CCN1[C@@H](SCC2[NH+]=c3ccccc3=[NH+]2)NN[C@@H]1c1ccc(Cl)cc1
|
C63162959_decoy
|
CXCR4
|
Decoy
| 0
| -8.7476
| -7.55
| -1.27
| -6.694549
| 82,757
|
C[C@@H]1CCC[C@@H](CNS(=O)(=O)c2c(F)cc(F)cc2F)[NH2+]1
|
C51574247_decoy
|
MK14
|
Decoy
| 0
| -6.08539
| -4.73
| -0.78
| -3.242923
| 158,862
|
CC[C@@H]([NH3+])[C@@H](c1ccc(Br)cc1)n1cc[nH+]c1
|
C42955831_decoy
|
CXCR4
|
Decoy
| 0
| -7.39335
| -5.66
| -1.69
| -6.789725
| 83,193
|
CC1=C(C(=O)N2C[C@H](C(=O)NCCc3c[nH]c4c(C)cccc34)C3(CC[NH2+]CC3)C2)[C@H](c2cc(C)on2)ON1
|
C39684194_decoy
|
MK14
|
Decoy
| 0
| -6.92818
| -8.51
| -1.88
| -5.214219
| 183,649
|
CCCCCN1C(=O)C(C#N)=C(C)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(SCCC)cc2)C1=O
|
C16741530_decoy
|
MK14
|
Decoy
| 0
| -8.14665
| -5.22
| -5.1
| -4.687822
| 174,242
|
CC(C)(C)c1ccc(OC[C@@H](O)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)cc1
|
C12922074_decoy
|
MK14
|
Decoy
| 0
| -6.07623
| -6.66
| -1.49
| -3.785604
| 178,386
|
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3sc4c(c3C(N)=O)CCCC4)C2=O)cc1
|
C31632231_decoy
|
WEE1
|
Decoy
| 0
| -8.17848
| -6.22
| -1.05
| -4.804261
| 113,370
|
O=C(C[C@@H]1Sc2ccc(Cl)cc2NC1=O)OCc1cc(Cl)c2c(c1)OCCCO2
|
C11157867_decoy
|
MK14
|
Decoy
| 0
| -7.34147
| -6.37
| -2.49
| -3.657102
| 181,329
|
CC[C@@H](C)NC(=O)C1=CC2=[NH+][C@H](c3ccc4c(c3)OCO4)C[C@@H](C(F)(F)F)N2N1
|
C12850285_decoy
|
MK14
|
Decoy
| 0
| -7.58099
| -6.27
| -1.22
| -4.508907
| 168,455
|
COc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)n(CCC[NH+](C)C)c(=O)c32)cc2c1OCO2
|
C09461578_decoy
|
MK14
|
Decoy
| 0
| -6.20785
| -4.71
| -1.42
| -3.560913
| 162,880
|
Cc1ccccc1CC(=O)N1C[C@@H](C(=O)NCc2ccccc2N2CCCCC2)C2(CC[NH2+]CC2)C1
|
C39678387_decoy
|
MK14
|
Decoy
| 0
| -6.86808
| -5.76
| -3.47
| -3.648706
| 179,006
|
CCOc1cc(/C=N/NC(=O)c2cccs2)cc(Br)c1O
|
C03576070_decoy
|
MK14
|
Decoy
| 0
| -8.30042
| -3.9
| -2.12
| -3.619176
| 169,674
|
CCc1ccccc1N/C=C(\C#N)c1nc(-c2ccc(CC(C)C)cc2)cs1
|
C06388230_decoy
|
MK14
|
Decoy
| 0
| -8.78513
| -4.94
| -1.75
| -4.001071
| 185,359
|
O=C1CSc2ccc(NC(=O)NC[C@@]3(O)CCCc4ccccc43)cc2N1
|
C66951912_decoy
|
MK14
|
Decoy
| 0
| -7.70551
| -6.46
| -1.75
| -3.767533
| 180,167
|
CC(C)S(=O)(=O)[P@]1(=O)NN2CCc3cc(O)c(S(=O)(=O)Oc4ccccc4)cc3[C@@H]2CO1
|
C39466197_decoy
|
MK14
|
Decoy
| 0
| -8.28008
| -5.35
| -2.18
| -4.007733
| 193,199
|
Cc1cc(C)cc(NC(=O)Cn2c(=O)nc3c4c5c(sc4ncn32)C[C@H](C)CC5)c1
|
C33289418_decoy
|
MK14
|
Decoy
| 0
| -6.76217
| -6.37
| -3.02
| -3.794847
| 175,051
|
CCOc1cc(CNC[C@@H]2CC[NH+](C(C)C)C2)cc(Br)c1OC
|
C67507255_decoy
|
MK14
|
Decoy
| 0
| -8.10568
| -5.36
| -2.05
| -4.256916
| 173,521
|
COc1ccc2c(c1)=[NH+][C@@H](SCC(=O)N[C@@H]1Nc3c(C)cccc3S1)[NH+]=2
|
C63075070_decoy
|
MK14
|
Decoy
| 0
| -6.92708
| -5.23
| -2.41
| -3.561441
| 157,851
|
CCOC1CC[NH+]([C@H](C)C(=O)NCC2([NH+]3CCCCC3)CCCCC2)CC1
|
C60484886_decoy
|
MK14
|
Decoy
| 0
| -7.06993
| -4.46
| -3.53
| -2.770635
| 160,447
|
C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCC[C@H](c3nc4ccccc4s3)C1)C2=O
|
C36385998_decoy
|
MK14
|
Decoy
| 0
| -9.34016
| -4.79
| -1.86
| -3.647676
| 175,302
|
CC(C)CCNC(=O)[C@@H](C)Sc1nnc(-c2cccs2)n1N
|
C21878912_decoy
|
MK14
|
Decoy
| 0
| -6.17362
| -5.88
| -1.72
| -3.759382
| 189,096
|
Cc1ccc(C[C@@H](C)NC(=O)N2CCN(S(C)(=O)=O)CC2)c(C)c1
|
C66716811_decoy
|
MK14
|
Decoy
| 0
| -6.90084
| -5.03
| -1.94
| -3.62498
| 171,362
|
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(C[NH+]4CCC[C@@H](C)C4)cc3)CC2)cc1
|
C58948814_decoy
|
WEE1
|
Decoy
| 0
| -9.29811
| -9.62
| -5.74
| -5.271751
| 111,642
|
CC[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)N2c3ccccc3CC[C@H]2C)C1=O
|
C22059638_decoy
|
MK14
|
Decoy
| 0
| -5.93174
| -5.64
| -1.42
| -3.11718
| 189,836
|
O=S(=O)(NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc(F)cc1
|
C08685257_decoy
|
MK14
|
Decoy
| 0
| -6.53073
| -5.67
| -2.1
| -3.509654
| 192,351
|
O=C(NC[C@@H](c1cccs1)c1c[nH]c2ccccc12)[C@@H]1C[C@@H]1c1ccco1
|
C67142827_decoy
|
MK14
|
Decoy
| 0
| -6.76932
| -5.98
| -2.16
| -3.460071
| 178,970
|
CCc1c(C)sc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)c1C(N)=O
|
C10149476_decoy
|
MK14
|
Decoy
| 0
| -8.8616
| -6.61
| -1.64
| -6.390571
| 172,080
|
COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\C2=c3cccnc3=[NH+]C2)ccc1O
|
C52627335_decoy
|
MK14
|
Decoy
| 0
| -8.331
| -6.02
| 0.01
| -4.106021
| 161,354
|
Cc1cccc(NC(=O)C2CC[NH+](Cc3nc(-c4cccc(Br)c4)no3)CC2)c1C
|
C30978323_decoy
|
WEE1
|
Decoy
| 0
| -8.62678
| -9.45
| -2.84
| -9.087915
| 112,021
|
CC(C)CC[C@@]1(C2CC[NH+](C/C(Cl)=C/c3ccccc3)CC2)NC(=O)NC1=O
|
C12155346_decoy
|
MK14
|
Decoy
| 0
| -8.66611
| -5.02
| -4.02
| -4.105922
| 169,084
|
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)COc2ccc(Cl)cc2C)C1
|
C12403980_decoy
|
MK14
|
Decoy
| 0
| -8.7225
| -4.4
| -2.36
| -3.772165
| 188,137
|
O=C1c2ccccc2N[C@@H](c2cc(Cl)cc(Cl)c2O)N1C[C@H]1CCCO1
|
C12562729_decoy
|
MK14
|
Decoy
| 0
| -5.60585
| -4.46
| -0.49
| -2.623945
| 173,685
|
Cc1ccc(NS(=O)(=O)c2cc(-c3onc(C)c3C)ccc2C)nc1
|
C20580432_decoy
|
MK14
|
Decoy
| 0
| -7.57933
| -4.74
| -1.28
| -3.236881
| 176,745
|
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NC[C@@H](c1ccccc1Cl)[NH+](C)C)C2=O
|
C36674266_decoy
|
MK14
|
Decoy
| 0
| -7.78306
| -6.51
| -4.12
| -3.987723
| 176,397
|
CCN(CC)C(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1I
|
C12650811_decoy
|
MK14
|
Decoy
| 0
| -5.90865
| -5.06
| -2.59
| -3.316683
| 184,679
|
COc1ccc([C@]2(C)NC(=O)N(Cc3cc(=O)oc4c(C)c(C)ccc34)C2=O)cc1
|
C08889451_decoy
|
MK14
|
Decoy
| 0
| -5.61272
| -6.49
| -1.98
| -4.113541
| 184,382
|
NC(=O)Nc1ccc(C(=O)Oc2ccc(O[C@@H]3CCCCNC3=O)cc2)cc1
|
C67638769_decoy
|
MK14
|
Decoy
| 0
| -5.46284
| -7.24
| -1.99
| -4.524403
| 190,721
|
O=c1oc2ccccc2cc1C1=Nc2ccccc2S[C@@H](c2cccs2)C1
|
C05948937_decoy
|
MK14
|
Decoy
| 0
| -9.11001
| -5.37
| -0.71
| -4.473362
| 173,935
|
CC[C@H](C)Oc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(C)=O
|
C08695584_decoy
|
MK14
|
Decoy
| 0
| -6.74163
| -5.22
| -4.53
| -3.520543
| 180,376
|
COc1ccc([C@H]2Nc3c(OCCOc4ccccc4)cccc3[C@@H]3C=CC[C@@H]23)cc1
|
C20678900_decoy
|
MK14
|
Decoy
| 0
| -9.13628
| -6.2
| -2.36
| -5.33861
| 189,636
|
CC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O)C1)C(=O)c1c(OCc2ccccc2)cccc1C3=O
|
C05431017_decoy
|
MK14
|
Decoy
| 0
| -9.12278
| -6.52
| -1.33
| -3.875362
| 176,573
|
Cc1c(C[NH2+]CCc2ccc(Cl)cc2)c(C(=O)[O-])c(C)n1Cc1ccc(F)cc1
|
C08932480_decoy
|
MK14
|
Decoy
| 0
| -7.73429
| -5.02
| -4.56
| -3.235918
| 169,878
|
COc1ccc([C@@H]2C=C(c3ccc4ccccc4c3)NN2C(=O)CN2C(=O)N[C@H](CC(C)C)C2=O)cc1
|
C03312323_decoy
|
MK14
|
Decoy
| 0
| -5.48564
| -5.65
| -3.96
| -3.104393
| 184,668
|
COc1cc(Cl)c(C)cc1NC(=O)C[C@H]1S/C(=N\N=C\c2ccccc2C(F)(F)F)NC1=O
|
C12529288_decoy
|
MK14
|
Decoy
| 0
| -7.35767
| -5.53
| -1.3
| -4.091831
| 186,170
|
CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cc(Cl)cc(Cl)c1O)N2
|
C14467275_decoy
|
MK14
|
Decoy
| 0
| -10.67
| -5.64
| -2.24
| -5.878732
| 172,731
|
C[NH+]1CCc2c(sc3c2C(=O)N[C@@H](c2cccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])c2)N3)C1
|
C02326313_decoy
|
MK14
|
Decoy
| 0
| -4.85237
| -5.42
| -2.04
| -2.881219
| 179,924
|
O=C1CN(c2ccc(CNC(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)cc2)CCN1
|
C46771555_decoy
|
MK14
|
Decoy
| 0
| -9.13542
| -5.47
| -3.77
| -4.105894
| 161,663
|
NC(=S)c1ccc(CNS(=O)(=O)c2ccc(Br)s2)cc1
|
C51667559_decoy
|
MK14
|
Decoy
| 0
| -9.48178
| -4.32
| -2.89
| -4.050193
| 159,462
|
COc1cc([C@H]2N[C@H](CC(=O)NCCC3=c4cc(Cl)ccc4=[NH+]C3)CS2)cc(OC)c1OC
|
C63279936_decoy
|
MK14
|
Decoy
| 0
| -7.74305
| -5.21
| -3.18
| -4.591589
| 170,715
|
CC[NH+]1CCN(Cc2c(O)cc(C)c3c2O/C(=C\c2ccc(Cl)c(Cl)c2)C3=O)CC1
|
C41514918_decoy
|
MK14
|
Decoy
| 0
| -8.28009
| -4.63
| -1.41
| -3.553393
| 170,904
|
COc1ccc(C[NH+](Cc2cccs2)C[C@H](O)C[NH+]2CCOCC2)cc1OC
|
C08187908_decoy
|
CXCR4
|
Decoy
| 0
| -8.75703
| -7.36
| -2.2
| -8.171875
| 85,687
|
COC(=O)[C@@H]1[NH+]=c2cccc(C)c2=C1NC(=O)C[NH+]1CCN(c2cccc(Cl)c2)CC1
|
C38685599_decoy
|
CXCR4
|
Decoy
| 0
| -9.54276
| -9.26
| -2.46
| -4.554807
| 84,051
|
CC(C)S(=O)(=O)C1=C[C@H]2C[C@H]3CO[P@](=O)(S(=O)(=O)Oc4ccccc4)NN3C[C@@H]2C=C1O
|
C39469801_decoy
|
MK14
|
Decoy
| 0
| -7.16207
| -6.07
| -3.06
| -3.733054
| 193,200
|
Cc1cccn2c(=O)c3c([nH+]c12)N1CCCCC[C@H]1[C@]1(C3)C(=O)NC(=O)N(CCc2ccccc2)C1=O
|
C09232876_decoy
|
MK14
|
Decoy
| 0
| -6.58106
| -6.68
| -1.41
| -3.357643
| 191,906
|
COc1ccc2cc(C(=O)C3=C([O-])C(=O)N(CCCn4cc[nH+]c4)[C@@H]3c3ccc(C(C)C)cc3)ccc2c1
|
C39847801_decoy
|
MK14
|
Decoy
| 0
| -7.69263
| -1.65
| -2.12
| -3.043437
| 180,356
|
CC(=O)N(c1ccc(C)c(C)c1)c1nc(CSc2nnc(C(F)(F)F)n2N)cs1
|
C09670654_decoy
|
MK14
|
Decoy
| 0
| -8.41791
| -5.84
| -3.52
| -4.839833
| 175,874
|
CC(=O)[NH+]=c1ccc2c(CSc3nc(C(C)(C)C)n[nH]3)cc(O)oc-2c1
|
C32883988_decoy
|
MK14
|
Decoy
| 0
| -8.47094
| -6.13
| -1.06
| -4.462952
| 161,338
|
CC(=O)c1ccc(NC(=O)CN2c3ccccc3[C@H](/C=C(\C#N)C3[NH+]=c4ccccc4=[NH+]3)[C@H]2C)cc1
|
C39934716_decoy
|
MK14
|
Decoy
| 0
| -8.29558
| -5.92
| -1.99
| -5.110218
| 162,097
|
Cc1cc(Cl)ccc1NC(=O)CSc1nc(Cc2ccccc2)c(C)[nH]1
|
C04492364_decoy
|
MK14
|
Decoy
| 0
| -7.78894
| -3.43
| -1.7
| -4.29988
| 178,322
|
O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(F)cc1
|
C20676672_decoy
|
WEE1
|
Decoy
| 0
| -8.78369
| -8.84
| -3.64
| -7.866142
| 111,661
|
Cc1ccc(S(=O)(=O)N(CC[NH+](C)C)Cc2c(-c3ccccc3)noc2N2CCc3ccccc3C2)cc1
|
C36249082_decoy
|
MK14
|
Decoy
| 0
| -6.632
| -4.85
| -2.32
| -3.592426
| 172,847
|
O=C(CCCNC(=O)OCc1ccccc1)Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3
|
C02263710_decoy
|
MK14
|
Decoy
| 0
| -7.02733
| -3.38
| -2.09
| -3.531747
| 166,322
|
O=C(NCc1nc2ccccc2n1C(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12
|
C19015508_decoy
|
WEE1
|
Decoy
| 0
| -7.84014
| -11.23
| -1.81
| -9.6596
| 114,381
|
O=C1Nc2ccc(Br)cc2[C@@H]1Nc1ccc(F)c(F)c1F
|
C21045928_decoy
|
WEE1
|
Decoy
| 0
| null | null | null | null | 114,748
|
CSc1nnc(NC(=O)[C@H]2CC(=O)c3c(C)cc(C)cc3O2)s1
|
C39275565_decoy
|
MK14
|
Decoy
| 0
| -5.94479
| -5.22
| -1.35
| -2.942065
| 171,296
|
O=C(Nc1nc2c(s1)CCCCCC2)c1ccc(Br)o1
|
C48925960_decoy
|
MK14
|
Decoy
| 0
| -5.47727
| -4.44
| -1.93
| -2.509071
| 159,764
|
Cc1ccc(-c2cn(-c3ccc(C)cc3)/c(=N/C(=O)CN(CC[NH+](C)C)C(=O)CC(C)C)[nH]2)cc1
|
C35694820_decoy
|
MK14
|
Decoy
| 0
| -7.44557
| -5.42
| -2.91
| -4.479355
| 164,855
|
CC[NH+](CC)c1ccc(/C=C/C(=O)NCCN2CCC([NH+](C)[C@H]3CCCC[C@@H]3C)CC2)cc1
|
C20241360_decoy
|
MK14
|
Decoy
| 0
| -9.31399
| -4.84
| -4.53
| -4.214751
| 178,663
|
O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)NCC(=O)Nc1ccc(F)c(F)c1F
|
C11591554_decoy
|
MK14
|
Decoy
| 0
| -8.17145
| -6.76
| -2.14
| -5.210097
| 181,779
|
N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc2c(Cl)cc(Cl)cn12
|
C09507853_decoy
|
MK14
|
Decoy
| 0
| -8.7602
| -4.39
| -0.81
| -3.673497
| 189,924
|
Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)N(Cc3ccco3)Cc3cccs3)c(=O)[nH]c2c1
|
C33936813_decoy
|
MK14
|
Decoy
| 0
| -7.26003
| -5.81
| -4.77
| -3.782145
| 170,157
|
CC[C@@H](C)c1ccc(OCC(=O)NNC(=O)COc2ccc(Br)cc2)c(Br)c1
|
C14832282_decoy
|
MK14
|
Decoy
| 0
| -7.81989
| -3.84
| -2.28
| -3.7277
| 175,935
|
CCCCc1[nH]cc([C@@H]2C[C@H](NC(C)=O)C[C@H](c3ccc(Cl)cc3)O2)[nH+]1
|
C65430236_decoy
|
MK14
|
Decoy
| 0
| -8.84327
| -4.5
| -1.55
| -3.46138
| 169,561
|
CCc1ccc([C@H](C)NC(=O)[C@H]2CN(C(=O)c3c(Br)c(C)nn3CC)CC23CC[NH2+]CC3)cc1
|
C39696209_decoy
|
MK14
|
Decoy
| 0
| -8.2218
| -4.89
| -1.56
| -3.920814
| 179,960
|
Nc1c(NCc2ccc(Cl)cc2)ncnc1NC12CC3CC(CC(C3)C1)C2
|
C40755735_decoy
|
MK14
|
Decoy
| 0
| -8.63698
| -6.34
| -2.42
| -5.580504
| 160,849
|
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