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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Br)cc1
|
C02461106_decoy
|
MK14
|
Decoy
| 0
| -4.93645
| -6.1
| -1.6
| -3.90608
| 161,651
|
CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccs1)C(C(=O)OC)=C(C)N2
|
C07990960_decoy
|
MK14
|
Decoy
| 0
| -9.76842
| -4.22
| -2.28
| -4.032911
| 187,231
|
CC1(C)C[C@@]2(C[C@@H](c3ccccc3)c3ccc(O)cc3O2)NC(=S)N1
|
C13571046_decoy
|
MK14
|
Decoy
| 0
| -4.78332
| -5.36
| -0.78
| -2.321236
| 165,164
|
CCOc1cc([C@@H]2C(C(=O)O[C@@H](C)CC)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)ccc1O
|
C35973779_decoy
|
MK14
|
Decoy
| 0
| -8.18982
| -5.09
| -2.41
| -4.358205
| 186,932
|
Cc1cccc(CNC2=[NH+]CCNC23CCN(S(=O)(=O)c2ccc(C)cc2C)CC3)c1
|
C65074817_decoy
|
MK14
|
Decoy
| 0
| -6.99686
| -6.05
| -3.41
| -3.557378
| 168,465
|
Nc1nc(COC(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc2ccccc12
|
C18269089_decoy
|
MK14
|
Decoy
| 0
| -8.9557
| -5.67
| -1.8
| -4.268045
| 183,241
|
C[C@@H](c1ccc(Cl)cc1)[NH+](C)Cc1nc(-c2cc(Br)cs2)no1
|
C40157200_decoy
|
CXCR4
|
Decoy
| 0
| -9.20793
| -7.04
| -1.43
| -7.009416
| 83,916
|
CN1C(=O)[C@@]2(C(C#N)=C(N)C(C#N)(C#N)C3=CC[C@H](C(C)(C)C)C[C@H]32)c2ccccc21
|
C19853163_decoy
|
MK14
|
Decoy
| 0
| -5.37028
| -5.65
| -1.9
| -2.320798
| 192,548
|
Cc1cc(C)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(-c4ccc(=O)[nH]n4)s3)C2)c(C)c1
|
C20762449_decoy
|
WEE1
|
Decoy
| 0
| -9.99615
| -8.15
| -2.4
| -8.91565
| 114,120
|
Cc1cc(C(=O)[C@@H](C)Sc2nc(N)nc(N)n2)c(C)n1-c1ccc(Cl)cc1
|
C05635891_decoy
|
MK14
|
Decoy
| 0
| -7.7058
| -5.98
| -0.97
| -4.730812
| 182,430
|
COc1ccc(/N=C2\S/C(=C\c3cc(OC)c(O)cc3Br)C(=O)N2CC(C)C)cc1
|
C15009581_decoy
|
MK14
|
Decoy
| 0
| -7.5354
| -4.74
| -1.48
| -3.818861
| 193,486
|
C[C@H]1CCC[NH+]([C@@H](C)CNC(=O)NC[C@@H]2CCN(c3ccccc3)C2)C1
|
C49198170_decoy
|
MK14
|
Decoy
| 0
| -8.67334
| -6.33
| -3.07
| -3.883343
| 175,208
|
CCc1ccc(C[NH+]2CCc3nnc([C@H](CC(C)C)NC(=O)c4ccc(COC)o4)n3CC2)cc1
|
C12039562_decoy
|
MK14
|
Decoy
| 0
| -7.25608
| -6.46
| -1.03
| -4.184904
| 183,427
|
COC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)Sc1nnc([C@@H](O)c2ccccc2)n1-c1ccccc1
|
C59122224_decoy
|
MK14
|
Decoy
| 0
| -6.06903
| -6.06
| -2.52
| -4.274857
| 183,318
|
CCn1c(C[NH2+]C(c2ccccc2)c2ccccc2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
|
C09467229_decoy
|
MK14
|
Decoy
| 0
| -8.38572
| -6.09
| -3.44
| -5.831376
| 188,574
|
COC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCCC3
|
C01244712_decoy
|
MK14
|
Decoy
| 0
| -6.53655
| -4.1
| -3.53
| -2.545931
| 180,975
|
O=C(N[C@@H](CC1=c2cccnc2=[NH+]C1)C(=O)NC[C@@H]1CC(Br)=NO1)OCc1ccccc1
|
C52634536_decoy
|
MK14
|
Decoy
| 0
| -7.43678
| -5.27
| -3.52
| -3.973652
| 168,348
|
Cc1cccc(S(=O)(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C(=O)N[C@H](C)c2ccc(F)c(F)c2)c1
|
C63853239_decoy
|
MK14
|
Decoy
| 0
| -6.87162
| -6.08
| -2.27
| -4.717446
| 192,317
|
Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3(/C=N/NC(=O)CCCO)c3ccccc32)cc1
|
C59382349_decoy
|
WEE1
|
Decoy
| 0
| -7.22234
| -5.93
| -4.04
| -4.349826
| 116,000
|
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C/c3ccc(N(C)C)cc3)c3nc4ccccc4nc23)c1
|
C02198504_decoy
|
WEE1
|
Decoy
| 0
| -8.84565
| -10.17
| -3.58
| -7.770899
| 114,805
|
[NH3+]C[C@H](c1ccc(Br)o1)N1CCO[C@H]2CCCC[C@@H]21
|
C43424977_decoy
|
MK14
|
Decoy
| 0
| -7.12184
| -5.5
| -2.77
| -2.85335
| 158,854
|
CCC1(CC)CN([C@@H]2c3ccccc3C3(CC[NH2+]CC3)[C@H]2O)CCO1
|
C23431759_decoy
|
MK14
|
Decoy
| 0
| -6.40629
| -4.82
| -4.89
| -2.35379
| 168,079
|
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(Br)c2)c(Cl)c1
|
C16386202_decoy
|
MK14
|
Decoy
| 0
| -7.8079
| -4.69
| -1.15
| -4.299658
| 169,092
|
Cc1ccc2c(c1)=[NH+][C@@H](SCC(=O)N1CCC3(CC1)C[C@@H]3C(=O)Nc1ccc(F)c(F)c1)[NH+]=2
|
C64002166_decoy
|
CXCR4
|
Decoy
| 0
| -9.02209
| -9.37
| -2.66
| -9.519112
| 85,573
|
NC(=O)Cc1ccc(OCC(=O)NC[C@H]2CCC[NH+]2CC2CCCCC2)cc1
|
C67202528_decoy
|
MK14
|
Decoy
| 0
| -8.42896
| -4.95
| -3.5
| -4.798726
| 183,417
|
COc1ccc([C@@H](NC(=O)C[NH+]2CCC(C(=O)N3CCCCCC3)CC2)C(C)C)cc1
|
C22064006_decoy
|
MK14
|
Decoy
| 0
| -6.66966
| -5.07
| -2.28
| -3.568681
| 162,738
|
O=C(CN1CC[NH+](C/C=C/c2ccccc2)CC1)Nc1nc(-c2cc(F)ccc2F)cs1
|
C24951959_decoy
|
MK14
|
Decoy
| 0
| -8.35598
| -5.46
| -1.84
| -4.462474
| 166,948
|
Cc1cccc(C(=O)Nc2ccc(N3CCCC3)c(NC(=O)Nc3ccc(F)cc3)c2)c1
|
C33009242_decoy
|
WEE1
|
Decoy
| 0
| -8.40374
| -6.26
| -1.2
| -5.044846
| 113,235
|
CCOC(=O)[C@@H]1[NH+]=c2ccc(OCC)cc2=C1NC(=O)C[NH+]1C[C@@H](C)C[C@H](C)C1
|
C39015719_decoy
|
MK14
|
Decoy
| 0
| -7.07383
| -7.04
| -2.3
| -4.452792
| 161,689
|
COc1ccc(CCNC(=O)CSc2n[nH]c(N/N=C/c3ccc(C)cc3)n2)cc1
|
C59019566_decoy
|
MK14
|
Decoy
| 0
| -8.06619
| -6.68
| -2.98
| -5.329078
| 182,962
|
CCC[NH+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H](O)COc1ccccc1C
|
C36309809_decoy
|
MK14
|
Decoy
| 0
| -8.39841
| -5.91
| -3.38
| -5.030789
| 167,303
|
Cc1ccc([C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C)C(=O)c2c(O)cccc2O)cc1
|
C36531199_decoy
|
MK14
|
Decoy
| 0
| -5.51067
| -4.9
| -2.57
| -3.138614
| 165,097
|
C[C@H]1Cc2cc(C(=O)OCc3nc(N)c4c5c(sc4n3)CCCCC5)ccc2N1S(C)(=O)=O
|
C36648454_decoy
|
MK14
|
Decoy
| 0
| -8.13801
| -5.93
| -2.4
| -3.914835
| 191,150
|
Cc1cc(C)c(NS(=O)(=O)c2cc(N3CCCCS3(=O)=O)ccc2C)c(Cl)c1
|
C12209173_decoy
|
MK14
|
Decoy
| 0
| -6.75131
| -4.85
| -3.59
| -3.134139
| 189,929
|
C[C@H]([NH3+])[C@@H](c1ccc(Br)cc1)N1CCC[NH+](C)CC1
|
C42952597_decoy
|
CXCR4
|
Decoy
| 0
| -8.00972
| -6.98
| -1.45
| -8.576754
| 83,113
|
CCOCCOc1cccc2c1N[C@@H](c1cccc(Cl)c1)[C@H]1CC=C[C@H]21
|
C14460581_decoy
|
MK14
|
Decoy
| 0
| -8.68173
| -5.34
| -2.57
| -4.89242
| 185,294
|
C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2ccc(CCNS(C)(=O)=O)s2)C1=O
|
C23949672_decoy
|
MK14
|
Decoy
| 0
| -9.34225
| -5.16
| -2.12
| -4.730912
| 179,192
|
CC(C)(C)[NH+]1CCCN(C(=O)/C=C/c2cccs2)CC1
|
C63725877_decoy
|
MK14
|
Decoy
| 0
| -6.78525
| -4.09
| -0.35
| -3.85134
| 158,666
|
Cc1cc(NS(=O)(=O)c2c[nH]nc2N)ccc1Br
|
C37558228_decoy
|
MK14
|
Decoy
| 0
| -5.5731
| -6.33
| -0.65
| -3.387817
| 176,536
|
Cc1cc(OC[C@H](O)C[NH2+]C[C@H](C)O)c(C(C)C)cc1Cl
|
C02624425_decoy
|
CXCR4
|
Decoy
| 0
| -9.38371
| -7.91
| -1.65
| -10.932066
| 84,488
|
O=[N+]([O-])c1ccc(N2CCCC[C@@H]2[C@@H]2CCC[NH2+]2)c(Br)c1
|
C63190638_decoy
|
MK14
|
Decoy
| 0
| -6.32952
| -6.66
| -0.79
| -3.047649
| 166,007
|
CCO[C@H]1CC(=O)c2c(c3nc4cccc(Cc5ccccc5)c4cc3c(=O)n2Br)N1
|
C39456044_decoy
|
MK14
|
Decoy
| 0
| -8.34418
| -5.57
| -0.84
| -3.691975
| 158,101
|
O=C(c1ccccc1)[C@H]1[C@H](C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[NH+]12
|
C08914332_decoy
|
MK14
|
Decoy
| 0
| -5.26523
| -6.6
| -2.75
| -3.232039
| 170,524
|
Cc1ccc(SCc2cc(=O)[nH]c(N3C[C@H](C)C[C@@H](C)C3)n2)cc1
|
C22451348_decoy
|
MK14
|
Decoy
| 0
| -7.86515
| -5.9
| -0.51
| -4.207066
| 188,796
|
Cc1cc(C)c(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCC3)cc2C(=O)[O-])c(C)c1
|
C13192111_decoy
|
WEE1
|
Decoy
| 0
| -8.66709
| -9.41
| -4.56
| -7.655313
| 112,862
|
CC[C@@H](C)Oc1ccccc1[C@H]1C2=C(C[C@H](c3ccc(OC)c(OC)c3)CC2=O)Nc2ccccc2N1C(=O)c1ccccc1
|
C08695587_decoy
|
MK14
|
Decoy
| 0
| -6.57667
| -6.24
| -3.14
| -3.80199
| 180,522
|
O=C(NC[C@H](O)c1ccccc1)C1=CC2=c3ccccc3=[NH+][C@H]2C(c2ccccc2)=N1
|
C39024846_decoy
|
MK14
|
Decoy
| 0
| -8.93548
| -5.75
| -1.92
| -4.179631
| 157,791
|
O=C(NCc1ccc(-n2cccc2)cc1)[C@@H]1CN(C(=O)c2ccc(-c3ccccc3)o2)CC12CC[NH2+]CC2
|
C39690341_decoy
|
MK14
|
Decoy
| 0
| -4.91235
| -8.03
| -2.11
| -5.240053
| 179,959
|
CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(/C(N)=N/O)(C4)C3)C[C@H]1COc1ccc(C(F)(F)F)cn1
|
C36286258_decoy
|
WEE1
|
Decoy
| 0
| -8.2269
| -7.98
| -1.39
| -7.012547
| 111,341
|
Cc1c[nH]c2cccc(OC[C@@H](O)CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c12
|
C20461866_decoy
|
MK14
|
Decoy
| 0
| -6.92997
| -5.55
| -2.35
| -3.868529
| 168,751
|
C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C(C)C)cc1)Nc1ccccc1-2
|
C02874094_decoy
|
MK14
|
Decoy
| 0
| -8.30802
| -5.42
| -3.01
| -4.073699
| 175,228
|
COc1cc(C[NH2+]CC[NH2+]C[C@H](C)O)cc(Cl)c1OCc1ccc(Cl)cc1Cl
|
C23469522_decoy
|
CXCR4
|
Decoy
| 0
| -9.68614
| -6.39
| -1.64
| -7.499937
| 82,812
|
O=C(CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1ccc(O)c(C(=O)[O-])c1
|
C54360702_decoy
|
MK14
|
Decoy
| 0
| -8.6411
| -8.16
| -1.04
| -5.131049
| 186,613
|
Cc1c(NC(=S)NC(=O)c2cccc3c(Br)cccc23)cccc1[N+](=O)[O-]
|
C09064589_decoy
|
MK14
|
Decoy
| 0
| -6.35221
| -7.87
| -1.71
| -4.241363
| 177,078
|
COc1ccc2cc(C[NH+](C)CC(C)C)c(N)nc2c1
|
C50812957_decoy
|
CXCR4
|
Decoy
| 0
| -7.95654
| -6.96
| -0.53
| -6.798943
| 85,421
|
Cc1ccc(C(=O)N(CC[NH+](C)C)CC(=O)Nc2nc(-c3ccc(Cl)cc3)cn2-c2cccc(C)c2)cc1
|
C36052034_decoy
|
MK14
|
Decoy
| 0
| -9.2169
| -6.1
| -3.24
| -5.95866
| 165,255
|
COc1ccc(CCN2C(=O)[C@@H]3N=NC(c4cc(Cl)c(C)cc4O)=C3[C@H]2c2ccc(SC)cc2)cc1
|
C08845393_decoy
|
MK14
|
Decoy
| 0
| -7.98509
| -5.68
| -4.13
| -4.033964
| 179,568
|
CC(C)[C@@H](NC(=O)CN1C(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C1=O)c1ccc2c(c1)OCCO2
|
C63996764_decoy
|
MK14
|
Decoy
| 0
| -5.37748
| -6.58
| -2.38
| -3.516626
| 183,119
|
O=C1Nc2ccccc2Oc2cc(Oc3ccc(Cl)cc3)c(S(=O)(=O)N3CCCC3)cc21
|
C64986552_decoy
|
MK14
|
Decoy
| 0
| -6.20312
| -7.14
| -3.97
| -4.446522
| 177,620
|
O=C(/C=C/c1ccccc1Cl)N[C@H]1CCCC[C@H]1NC(=O)/C=C/c1ccccc1Cl
|
C13981465_decoy
|
MK14
|
Decoy
| 0
| -9.02831
| -4.15
| -1.86
| -4.603109
| 164,797
|
Cc1cc(C)c2c(n1)sc1c(=O)n(/N=C/c3ccccc3)c(C)nc12
|
C00160435_decoy
|
MK14
|
Decoy
| 0
| -8.42581
| -5.55
| -0.87
| -3.665804
| 174,838
|
O=C(NCC1(N2CCOCC2)CCCCC1)c1sc2cc(F)ccc2c1Cl
|
C23736563_decoy
|
MK14
|
Decoy
| 0
| -8.98636
| -5.56
| -1.59
| -5.701612
| 185,450
|
Cc1ccc(O)c(C(=O)c2coc(=[NH2+])c(C(=O)Nc3ccc(F)c(Cl)c3)c2)c1
|
C06683913_decoy
|
MK14
|
Decoy
| 0
| -9.5818
| -5.61
| -0.28
| -4.415468
| 167,627
|
C[C@@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)c1cc(Br)cnc1NN
|
C41069948_decoy
|
MK14
|
Decoy
| 0
| -8.93784
| -5.02
| -1.47
| -3.901869
| 174,055
|
Cn1nc(C(=O)N2CCCCC2)c2c1CC[C@H]([NH2+]C1CCCCC1)C2
|
C14746989_decoy
|
MK14
|
Decoy
| 0
| -6.91569
| -4.89
| -4.24
| -3.169223
| 167,777
|
Cc1ccc2c(c1)=C1S[C@@H](C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)C=C1C(=O)[NH+]=2
|
C63490522_decoy
|
CXCR4
|
Decoy
| 0
| -8.34652
| -8.37
| -4.23
| -3.7958
| 85,673
|
Oc1ccc(Br)cc1/C=N/Nc1nc(SCc2nnc(C3CCC3)o2)n[nH]1
|
C59879540_decoy
|
MK14
|
Decoy
| 0
| -9.7905
| -4.92
| -4.97
| -4.87863
| 181,812
|
COCC1=C(C#N)[C@H](SS[C@@H]2[NH2+]C(C)=CC(COC)=C2C#N)[NH2+]C(C)=C1
|
C03085640_decoy
|
MK14
|
Decoy
| 0
| -9.31591
| -4.09
| -3.59
| -4.014807
| 157,824
|
CC1(C)O[C@@H]2C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@]2(c2ccn[nH]2)O1
|
C05295854_decoy
|
WEE1
|
Decoy
| 0
| -6.84835
| -5.19
| -1.8
| -2.708057
| 116,690
|
C[C@@H](CCc1ccc(O)cc1)NC(=O)C(=O)Nc1cccc2ncccc12
|
C41222977_decoy
|
MK14
|
Decoy
| 0
| -7.95117
| -6.08
| -1.66
| -4.917771
| 189,093
|
CCn1c2ccccc2c2cc(CN(C)C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc21
|
C09835775_decoy
|
MK14
|
Decoy
| 0
| -7.47641
| -4.97
| -0.83
| -3.563479
| 175,288
|
COc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)ccc1OCC(N)=O
|
C00678005_decoy
|
MK14
|
Decoy
| 0
| -7.71928
| -5.23
| -0.98
| -4.493699
| 191,672
|
COc1ccc(-c2noc(C[NH+]3CCC(C(=O)N[C@@H]4CC(C)(C)Oc5ccc(OC)cc54)CC3)n2)cc1
|
C30981008_decoy
|
WEE1
|
Decoy
| 0
| -9.68882
| -9.04
| -3.59
| -7.554844
| 116,268
|
Cc1nc(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)c(C#N)c(C)c1C
|
C05172511_decoy
|
WEE1
|
Decoy
| 0
| -7.67479
| -9.09
| -3.29
| -7.181628
| 112,262
|
CCCC[NH+](CC)Cc1ccc(CNS(=O)(=O)c2cc3[nH]c4c(c3cc2C)C(=O)CC(C)(C)C4)o1
|
C09685621_decoy
|
MK14
|
Decoy
| 0
| -8.63171
| -4.46
| -3.96
| -4.412015
| 188,279
|
Fc1ccc(C[NH2+]CCC2=c3ccccc3=[NH+]C2)cc1Br
|
C64693614_decoy
|
CXCR4
|
Decoy
| 0
| -7.40693
| -8.5
| -0.76
| -6.998065
| 83,830
|
CNC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)sc2c1CCCC2
|
C39992748_decoy
|
MK14
|
Decoy
| 0
| -8.66064
| -5.58
| -3.93
| -4.916706
| 184,109
|
C[C@H]1CCC[C@](CO)([NH2+]Cc2cc(Cl)c3c(c2)OCO3)C1
|
C53116223_decoy
|
MK14
|
Decoy
| 0
| -7.08871
| -6.77
| -3.45
| -3.073475
| 159,104
|
C[C@H](CN(C)C(=O)Nc1cc(C(N)=O)ccc1N1CCCCC1)c1ccccc1
|
C67014427_decoy
|
WEE1
|
Decoy
| 0
| -8.61109
| -9.47
| -2.85
| -11.660923
| 115,451
|
Cc1ccc(S(C)(=O)=O)c(NC(=O)N[C@@H]2CCCN(c3ncccn3)C2)c1
|
C56768415_decoy
|
WEE1
|
Decoy
| 0
| -8.0478
| -9.6
| -2.08
| -9.212947
| 112,379
|
COc1ccc(CCN(C(=S)NC2CC(C)(C)[NH2+]C(C)(C)C2)[C@H](C)c2ccccc2)cc1OC
|
C21264174_decoy
|
MK14
|
Decoy
| 0
| -8.89044
| -3.91
| -3.48
| -4.72634
| 160,791
|
CC[C@@H](C)C(=O)N1C[C@@H](C(=O)NCCc2c(C)[nH]c3ccccc23)C2(CC[NH2+]CC2)C1
|
C39673988_decoy
|
MK14
|
Decoy
| 0
| -6.7169
| -5.6
| -2.14
| -3.635541
| 174,397
|
CC1CC[NH+]([C@H](C)CNC(=O)C[C@H](C)NC(=O)C2CCCCC2)CC1
|
C66633863_decoy
|
MK14
|
Decoy
| 0
| -8.07948
| -4.46
| -3.07
| -3.458016
| 188,363
|
Cc1cc(C(=O)N2CCCC[C@@H]2C)ccc1NC(=O)N1CC[C@@H]([NH+]2CCCC2)C1
|
C66161289_decoy
|
MK14
|
Decoy
| 0
| -6.10195
| -5.11
| -1.9
| -3.701165
| 158,267
|
CCOc1ccc([C@H](C)NC(=O)[C@@H]2CCC[NH+](Cc3ccc(Cl)c(Cl)c3)C2)cc1OCC
|
C44905541_decoy
|
MK14
|
Decoy
| 0
| -10.065
| -4.89
| -2.21
| -4.497408
| 164,955
|
Cc1ccc2c(c1)=C(CCNC(=O)CN1c3ccccc3C3=CNN(C)C(=O)[C@@H]31)C[NH+]=2
|
C64839314_decoy
|
MK14
|
Decoy
| 0
| -8.21112
| -6
| -1.68
| -4.214281
| 179,920
|
C[C@H]([NH2+]CC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1
|
C14142364_decoy
|
MK14
|
Decoy
| 0
| -6.55016
| -4.67
| -3.31
| -3.363019
| 168,431
|
COC(=O)[C@@H](CCSC)NC(=O)N1CCc2[nH]c[nH+]c2[C@@H]1c1ccc(Br)cc1
|
C36601955_decoy
|
WEE1
|
Decoy
| 0
| -10.9905
| -6.73
| -2.48
| -8.23436
| 111,070
|
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NNC(=O)[C@@H](C)Oc1cccc(Br)c1
|
C45591573_decoy
|
MK14
|
Decoy
| 0
| -7.55354
| -6.8
| -1.91
| -5.419232
| 164,160
|
NC(=O)c1c(NC(=O)c2ccc(Br)cc2)sc2c1CCN(Cc1ccccc1)C2
|
C23153778_decoy
|
WEE1
|
Decoy
| 0
| -10.2224
| -9.01
| -1.07
| -11.106658
| 115,274
|
O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CCC2)NNC(=O)c1ccccc1F
|
C32910360_decoy
|
WEE1
|
Decoy
| 0
| -10.1583
| -8.44
| -2.24
| -7.171579
| 116,224
|
Cc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(Cc4ccccc4F)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)cc1
|
C03658606_decoy
|
WEE1
|
Decoy
| 0
| -8.93472
| -6.17
| -3.14
| -5.931367
| 116,212
|
CCCN(C(=O)c1cccc(O)c1O)[C@H](C(=O)NC1CCCCC1)c1c(Cl)cccc1Cl
|
C36571370_decoy
|
MK14
|
Decoy
| 0
| -6.87413
| -5.11
| -4.25
| -3.586969
| 183,354
|
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)/N=c1\[nH]c2c(s1)C[NH+](Cc1ccccc1)CC2
|
C49563477_decoy
|
MK14
|
Decoy
| 0
| -8.28844
| -5.78
| -5.01
| -4.705265
| 172,659
|
O=C(NCc1ccc(N2CCCC2)[nH+]c1)N1CCO[C@H](c2ccccc2F)C1
|
C67043361_decoy
|
MK14
|
Decoy
| 0
| -7.64008
| -4.53
| -1.15
| -3.404187
| 161,621
|
Cc1ccsc1CNC(=O)[C@H]1CN(C(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)CC12CC[NH2+]CC2
|
C39677139_decoy
|
MK14
|
Decoy
| 0
| -7.43955
| -5.33
| -2.02
| -3.697061
| 161,847
|
C[C@@H]1Nc2ccccc2N1CCNC(=O)[C@@H]1C=c2ccccc2=[NH+]C1=O
|
C64008879_decoy
|
MK14
|
Decoy
| 0
| -6.41052
| -5.27
| -5.55
| -3.283765
| 168,404
|
O=C1[NH+]=c2ccc(Cl)cc2=C(c2ccccc2)/C1=C1/C[C@@H](/C=C/c2ccccc2)NN1
|
C27469071_decoy
|
MK14
|
Decoy
| 0
| -6.91032
| -6.01
| 0.11
| -3.279186
| 169,261
|
OC1=Nc2n[nH]cc2[C@H](c2ccc(F)cc2Cl)SC1
|
C20744942_decoy
|
WEE1
|
Decoy
| 0
| -8.75934
| -7.7
| -0.88
| -7.643431
| 117,003
|
Cc1ccc(-c2csc(NC(=O)[C@H](C)Sc3cc(C)c4cccc(C)c4n3)c2C(N)=O)cc1
|
C32529101_decoy
|
MK14
|
Decoy
| 0
| -7.77322
| -6.57
| -3.45
| -3.983531
| 178,651
|
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