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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
O=C(c1ccccc1O)[C@@H](c1ccccc1O)[C@H](NC(=O)S(=O)(=O)Oc1ccccc1)c1ccccc1
|
C39494869_decoy
|
WEE1
|
Decoy
| 0
| -8.58706
| -6.11
| -3.04
| -5.940183
| 113,745
|
CCN(C(=O)Nc1ccc2c(c1)N(C(=O)C(C)(C)C)CCO2)[C@H](C)C(C)C
|
C65415101_decoy
|
MK14
|
Decoy
| 0
| -4.8765
| -5.87
| -3.14
| -3.106153
| 190,817
|
O[C@H](C[NH2+]Cc1ccc(Br)s1)COc1ccc(Br)cc1
|
C37984875_decoy
|
MK14
|
Decoy
| 0
| -8.99528
| -4.49
| -1.17
| -4.17685
| 169,842
|
C[C@@H](Cc1ccccc1F)NC(=O)[C@H]1CN(C(=O)COc2cccc(Cl)c2)CC12CC[NH2+]CC2
|
C39687028_decoy
|
MK14
|
Decoy
| 0
| -7.96048
| -6.85
| -2.36
| -5.124262
| 179,009
|
CC(C)[C@@H](C(=O)Nc1ccc(Cl)cc1F)C(N)=S
|
C44846994_decoy
|
MK14
|
Decoy
| 0
| -7.18898
| -6.54
| -0.51
| -8.81123
| 172,352
|
Cc1ccc([C@H]([C@H](O)C(=O)c2c[nH]c3ccccc23)N2CCC([NH+]3CCCCC3)CC2)cc1
|
C15017787_decoy
|
MK14
|
Decoy
| 0
| -7.19858
| -4.8
| -3.28
| -4.528322
| 160,786
|
CCN(CC)c1ccc(/C=C(/NC(=O)c2ccc(Br)cc2)C(=O)Nc2ccccc2)cc1
|
C28308631_decoy
|
WEE1
|
Decoy
| 0
| -8.13473
| -9.04
| -3.27
| -7.88143
| 116,031
|
C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
|
C13040217_decoy
|
MK14
|
Decoy
| 0
| -10.0594
| -5.8
| -3.39
| -4.51259
| 185,906
|
COc1cccc([C@@H]2C[C@@H](c3ccc(Cl)cc3Cl)n3nc(N)nc3N2)c1
|
C13131670_decoy
|
MK14
|
Decoy
| 0
| -6.94357
| -0.32
| -1.4
| -1.927786
| 177,019
|
COc1ccc(C(=O)CS[C@H]2NN[C@@H]([C@H]3C=C(C)N=N3)N2N)cc1
|
C38989477_decoy
|
MK14
|
Decoy
| 0
| -7.7982
| -6.49
| -0.96
| -6.333944
| 183,040
|
C=CCc1c(O)nc(SCc2c(C)cc(C)cc2C)nc1O
|
C16886258_decoy
|
MK14
|
Decoy
| 0
| -8.73623
| -6.99
| -1.42
| -10.593976
| 180,994
|
COc1ccc([C@H]2[NH+]=NC=C2C[NH2+]Cc2cccc(OC)c2OC)c(F)c1
|
C39430151_decoy
|
CXCR4
|
Decoy
| 0
| -7.4355
| -8.43
| -3.61
| -3.816848
| 83,949
|
Cc1ccc(S(=O)(=O)N[C@H](C)c2ccc(NC(=O)NC3CC3)cc2)c(C)c1
|
C56069976_decoy
|
WEE1
|
Decoy
| 0
| -7.04031
| -7.36
| -3.6
| -6.692748
| 115,438
|
O=C(CCCNc1ccccc1)N/N=C/c1cc(Br)cc(Br)c1O
|
C02996177_decoy
|
MK14
|
Decoy
| 0
| -8.73522
| -5.09
| -2.62
| -4.265312
| 177,266
|
O=S(=O)([N-]c1ccc(-c2ccccc2O)cc1N1CCN[C@H](Cl)C1)S(=O)(=O)c1ccccc1
|
C39482476_decoy
|
MK14
|
Decoy
| 0
| -8.17973
| -5.79
| -1.69
| -4.594776
| 186,498
|
CCCCCCn1c([O-])c([C@H]2c3[nH]c4ccccc4c3CC[NH+]2C)c(=O)[nH]c1=O
|
C20757076_decoy
|
MK14
|
Decoy
| 0
| -6.71832
| -6.9
| -1.68
| -4.124657
| 189,990
|
CC(=O)/[NH+]=c1/ccc2c(CSc3nnc(-c4cccs4)n3Cc3ccccc3)cc(O)oc-2c1
|
C36799235_decoy
|
WEE1
|
Decoy
| 0
| -10.9281
| -6.18
| -1.42
| -6.273998
| 112,081
|
CCC(CC)C(=O)N1C[C@H](C(=O)NC[C@@H](C)Oc2ccccc2Cl)C2(CC[NH2+]CC2)C1
|
C39666469_decoy
|
MK14
|
Decoy
| 0
| -7.59192
| -4.68
| -3
| -3.738545
| 178,993
|
N#CC1=C(N)OC2=NC(=O)N(CCCn3cc[nH+]c3)C(=O)[C@@H]2[C@H]1c1cccc(Cl)c1Cl
|
C39938015_decoy
|
MK14
|
Decoy
| 0
| -7.08155
| -7.52
| -2.1
| -6.227024
| 168,610
|
CCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccs1)N2
|
C20752452_decoy
|
MK14
|
Decoy
| 0
| -7.55394
| -5.08
| -1.58
| -4.08639
| 185,198
|
Nn1c(N/N=C/c2cccc3ccccc23)nnc1SCCC(=O)N(c1ccccc1)c1ccccc1
|
C20912817_decoy
|
MK14
|
Decoy
| 0
| -6.54409
| -7.28
| -1.86
| -4.951025
| 181,892
|
CCc1ccc(Nc2ncnc(N3CCC(Cc4ccccc4)CC3)c2N)cc1
|
C40688426_decoy
|
MK14
|
Decoy
| 0
| -7.09301
| -8.29
| -2.63
| -6.588673
| 191,356
|
CSc1nc2n(n1)[C@H](c1sccc1C)C1=C(C[C@H](C)CC1=O)N2
|
C04998966_decoy
|
MK14
|
Decoy
| 0
| -9.06506
| -4.19
| -0.99
| -3.194983
| 164,654
|
CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)[NH+](Cc1ccccc1)Cc1cccs1
|
C06149345_decoy
|
MK14
|
Decoy
| 0
| -5.94325
| -5.45
| -2.78
| -3.443392
| 170,724
|
CCn1c2ccccc2c2cc(SC[C@@H](NC(C)=O)C(=O)N3CCN(c4ccccc4F)CC3)ccc21
|
C10002930_decoy
|
MK14
|
Decoy
| 0
| -6.88409
| -7.11
| -2.68
| -4.580646
| 180,929
|
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O
|
C02375764_decoy
|
MK14
|
Decoy
| 0
| -9.23755
| -6.02
| 0.03
| -4.889742
| 191,220
|
Cc1cc(O[C@H](C)C(=O)NCCCCCC(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c2c(C)c(C)c(=O)oc2c1
|
C08918080_decoy
|
MK14
|
Decoy
| 0
| -7.16858
| -6.71
| -3.52
| -4.31425
| 162,127
|
COc1ccc(OC)c2[nH+]c(N(C)C)c(CN(CCCN3CCCC3=O)C(=O)c3sccc3C)cc12
|
C12280027_decoy
|
MK14
|
Decoy
| 0
| -7.58015
| -4.67
| -2.14
| -3.653588
| 181,382
|
CC1=C2[C@@H](c3cccc(Br)c3)CC(=O)N[C@@H]2N(c2ccc([O-])nn2)N1
|
C63823474_decoy
|
WEE1
|
Decoy
| 0
| -5.8628
| -5.34
| -3.28
| -4.144218
| 113,502
|
COc1ccc([C@H](CC[NH2+]Cc2ccccc2)[C@@H]2CCOC(C)(C)C2)cc1
|
C04029208_decoy
|
MK14
|
Decoy
| 0
| -9.00353
| -3.86
| -1.93
| -4.614352
| 167,225
|
Cc1c(CN(C)C(=O)c2nn3c(c2Br)N[C@H](c2cccs2)C[C@@H]3C(F)(F)F)cnn1C
|
C00649125_decoy
|
WEE1
|
Decoy
| 0
| -9.36398
| -8.77
| -1.69
| -12.6066
| 114,898
|
O=C1N/C(=N/N=C/c2ccc(Cl)cc2)S[C@H]1Cc1ccc(Cl)c(Cl)c1
|
C39794217_decoy
|
MK14
|
Decoy
| 0
| -9.31292
| -6.92
| -1.12
| -6.720667
| 185,463
|
Cc1ccc([C@@H]([C@H](C)[NH3+])[NH+](C)Cc2ccccc2Br)o1
|
C43364666_decoy
|
CXCR4
|
Decoy
| 0
| -7.9126
| -7.32
| -0.74
| -8.234716
| 83,008
|
C[C@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)S[C@@H]1NN=C(NC2CC2)S1
|
C39785404_decoy
|
CXCR4
|
Decoy
| 0
| -8.87778
| -8.83
| -2.99
| -3.97915
| 85,902
|
O=S(=O)(Nc1nc2c(F)cccc2s1)c1ccc(Cl)s1
|
C08864773_decoy
|
MK14
|
Decoy
| 0
| -8.43577
| -7.26
| -0.54
| -7.186929
| 159,738
|
NC(=O)c1c(-n2cc(C(=O)[O-])nn2)sc2c1CCCC2
|
C62427326_decoy
|
WEE1
|
Decoy
| 0
| -7.94607
| -9.18
| 0.44
| -15.258399
| 112,547
|
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccco1)N(C(=O)NC1CCCCC1)c1ccccc1N2
|
C09264380_decoy
|
MK14
|
Decoy
| 0
| -5.64106
| -4.67
| -2.64
| -2.740223
| 170,585
|
C=CCOc1ccc([C@@H]2c3c(-c4cc(C)c(C)cc4O)n[nH]c3C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1
|
C38702245_decoy
|
MK14
|
Decoy
| 0
| -6.53211
| -5.3
| -3.84
| -3.323458
| 183,914
|
Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cc(Cl)c(O)c(Cl)c3)o2)cc1Cl
|
C14270365_decoy
|
MK14
|
Decoy
| 0
| -7.4721
| -6.03
| -2.86
| -3.81381
| 172,086
|
COc1ccc([C@@H]2COc3cc(OCC(=O)NCCC4=c5ccccc5=[NH+]C4)ccc3C2=O)cc1
|
C63270486_decoy
|
MK14
|
Decoy
| 0
| -8.79175
| -6.21
| -2.5
| -5.142174
| 164,863
|
CCN1CCC[C@@H]1C[NH2+]Cc1cc(Cl)c(OCc2c(Cl)cccc2Cl)c(OC)c1
|
C40720587_decoy
|
MK14
|
Decoy
| 0
| -8.60004
| -6.95
| -2.31
| -7.469313
| 160,063
|
Cn1nc(C(=O)Nc2ccccc2)c2c1CCN(C(=O)Nc1ccc(Br)cc1F)C2
|
C64893868_decoy
|
WEE1
|
Decoy
| 0
| -9.6209
| -10.85
| -3.12
| -12.726422
| 113,702
|
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
|
C39770419_decoy
|
MK14
|
Decoy
| 0
| -7.14669
| -5.73
| -2.7
| -3.380926
| 158,587
|
N#CC(CC[NH+]1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1
|
C30691466_decoy
|
MK14
|
Decoy
| 0
| -8.28198
| -5.97
| -2.36
| -4.216246
| 168,793
|
O=C(CNC(=O)NCc1ccc(F)cc1)NC[C@@H](c1c(F)cccc1Cl)[NH+]1CCCC1
|
C59332281_decoy
|
MK14
|
Decoy
| 0
| -7.82839
| -5.31
| -3.35
| -4.035964
| 183,404
|
Cc1noc(C)c1S(=O)(=O)N1CC[NH+]([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)CC1
|
C09579538_decoy
|
MK14
|
Decoy
| 0
| -9.44182
| -5.53
| -2.98
| -4.577379
| 164,076
|
Cc1cc(F)ccc1N1C(=S)N[C@@H]2C[C@@]1(C)Oc1c(O)cc(C(C)(C)C)cc12
|
C20849390_decoy
|
MK14
|
Decoy
| 0
| -6.92616
| -5.17
| -0.73
| -2.875469
| 179,350
|
COc1cc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)ccc1OCc1ccccc1
|
C38705320_decoy
|
MK14
|
Decoy
| 0
| -6.4026
| -4.53
| -3.16
| -3.197714
| 184,965
|
CCc1ccc2[nH]c(=O)c(C[NH+](C3CCCC3)[C@H](c3nnnn3C3CCCC3)C(C)C)cc2c1
|
C13498438_decoy
|
MK14
|
Decoy
| 0
| -6.97994
| -5.24
| -2.82
| -3.942111
| 163,841
|
CCCC[NH+](C)Cc1c(-c2ccc3c(c2)N(C)C(=O)CO3)nc2ccc(N)cn12
|
C36273482_decoy
|
MK14
|
Decoy
| 0
| -5.585
| -4.54
| -3.19
| -2.902902
| 188,986
|
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc(Cl)c2Cl)cc1
|
C08418001_decoy
|
MK14
|
Decoy
| 0
| -6.46754
| -6.63
| -1.79
| -3.381091
| 188,324
|
Cc1ccc(CC2(C[NH+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)s1
|
C16035955_decoy
|
MK14
|
Decoy
| 0
| -6.65962
| -5.69
| -1.53
| -4.848999
| 168,531
|
[NH3+][C@H]1CCCCC[C@@H]1Nc1ccc(Br)cc1[N+](=O)[O-]
|
C63214470_decoy
|
MK14
|
Decoy
| 0
| -6.84288
| -7.21
| -0.44
| -8.208831
| 167,615
|
COC(=O)CC[C@H]1C[NH+](CC2=c3ccccc3=[NH+]C2)CC[C@H]1N1CCOCC1
|
C64110579_decoy
|
CXCR4
|
Decoy
| 0
| -8.25717
| -7.59
| -2.65
| -8.31823
| 85,528
|
Cc1cc2c(c3c1C(=O)/C(=C/c1ccc(C(C)(C)C)cc1)O3)CN(Cc1ccco1)CO2
|
C41648293_decoy
|
MK14
|
Decoy
| 0
| -8.13838
| -5.96
| -1.06
| -3.677818
| 181,321
|
O=C([C@H]1C[C@H]1c1ccccc1)N1CCCc2ccc([N+](=O)[O-])cc21
|
C62508849_decoy
|
MK14
|
Decoy
| 0
| -3.5745
| -5.18
| -0.99
| -2.761527
| 185,764
|
CCCCSC1(SCCCC)[NH+]=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)[NH2+]C3=C(CCC3)[C@]12C#N
|
C09041041_decoy
|
MK14
|
Decoy
| 0
| -5.94494
| -4.54
| -2.51
| -3.10507
| 167,027
|
Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)[NH+]1CC=C(C2=c3ccccc3=[NH+]C2)CC1
|
C64212782_decoy
|
CXCR4
|
Decoy
| 0
| -7.60007
| -11.31
| -1.85
| -8.839284
| 84,981
|
CC(C)C1=C[C@@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2C[C@@H]1[C@H]1C(=O)N(c2ccccc2[N+](=O)[O-])C(=O)[C@H]13
|
C13540445_decoy
|
WEE1
|
Decoy
| 0
| -6.74723
| -5.3
| -2.81
| -4.813622
| 111,858
|
Cc1ccc(C)c(S(=O)(=O)NCCc2ccc3[nH]c(=O)c(C)cc3c2)c1
|
C62578586_decoy
|
MK14
|
Decoy
| 0
| -5.96547
| -4.02
| -2.15
| -3.056933
| 180,257
|
O=C(c1cccnc1)N(Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3)Cc1cccs1
|
C01339798_decoy
|
MK14
|
Decoy
| 0
| -8.75103
| -5.15
| -3.23
| -3.777737
| 174,922
|
CCCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)/C=C/c4ccccc4Cl)ccc32)cc1
|
C38650785_decoy
|
MK14
|
Decoy
| 0
| -8.77514
| -5.61
| -2.39
| -4.592811
| 180,591
|
Cc1ccc(C)c(NC(=O)C[NH+]2CCC[C@@H](C(=O)Nc3ccc(Br)cn3)C2)c1
|
C40149602_decoy
|
WEE1
|
Decoy
| 0
| -8.77235
| -8.04
| -2.8
| -7.117174
| 111,039
|
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(Cl)c(Cl)c2)C3)ccc1OCc1ccccc1
|
C21219419_decoy
|
MK14
|
Decoy
| 0
| -7.10936
| -5.12
| -1.43
| -3.584597
| 179,448
|
CCCC[NH+](CC(N)=O)[C@H](c1ccc(Cl)cc1)[C@H]([NH3+])CC
|
C42947070_decoy
|
CXCR4
|
Decoy
| 0
| -8.40536
| -6.68
| -1.44
| -8.817984
| 85,356
|
CC(C)OCc1cccc(C[NH2+][C@@H](C(N)=O)c2ccc(F)cc2)c1
|
C66939679_decoy
|
CXCR4
|
Decoy
| 0
| -8.27973
| -7.51
| -3.7
| -8.063103
| 84,483
|
N#CC(C#N)=c1s/c(=C\c2ccccc2Cl)c(=O)n1C[C@H]1CCCO1
|
C28747967_decoy
|
MK14
|
Decoy
| 0
| -9.27072
| -7.38
| 0.4
| -13.254605
| 192,089
|
O=C(CN1c2ccccc2N[C@@H]1Cc1ccccc1)NCCC1=c2ccccc2=[NH+]C1
|
C63281457_decoy
|
MK14
|
Decoy
| 0
| -8.38382
| -5.4
| -4.25
| -4.868022
| 169,266
|
C[C@@]12CC[C@H]3[C@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])c5ccccc5)CC[C@]43C)[C@@H]1CC[C@@H]2O
|
C09046541_decoy
|
MK14
|
Decoy
| 0
| -6.7516
| -1.58
| -2.53
| -2.537993
| 186,473
|
CCOc1cc(C[NH2+]CCSc2nnnn2C)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
|
C40744808_decoy
|
MK14
|
Decoy
| 0
| -8.67061
| -7.62
| -2.06
| -5.315181
| 161,958
|
C=CCc1cc(/C=C(/C#N)[C@@H]2[NH+]=c3ccc(C)cc3=[NH+]2)cc(OC)c1OCc1cccc([N+](=O)[O-])c1
|
C39964811_decoy
|
MK14
|
Decoy
| 0
| -7.08569
| -5.22
| -2.24
| -3.790619
| 167,351
|
Cc1nc(CC[NH2+]Cc2ccccc2OC[C@H](O)C[NH+]2CCCCC2)sc1C
|
C11933669_decoy
|
MK14
|
Decoy
| 0
| -6.40551
| -5.43
| -3.38
| -3.021042
| 160,182
|
C[C@@H]1C[NH+](Cc2ccoc2)Cc2cc(Cl)ccc2O1
|
C11868180_decoy
|
MK14
|
Decoy
| 0
| -6.92993
| -3.8
| -0.35
| -2.626257
| 158,523
|
Cc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)N[C@@H](C)c3ccccc3)CC2)s1
|
C24947918_decoy
|
MK14
|
Decoy
| 0
| -9.2835
| -5.25
| -3.64
| -4.925708
| 158,291
|
CCCNC(=O)C[NH+]1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(OC)cc1
|
C04062675_decoy
|
MK14
|
Decoy
| 0
| -5.79836
| -5.72
| -4.17
| -4.076571
| 169,523
|
CCc1ccc(-c2cc(C(=O)NN)c3cccc(CC)c3n2)s1
|
C02569036_decoy
|
MK14
|
Decoy
| 0
| -8.15299
| -5.69
| -2.08
| -4.006662
| 184,328
|
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3F)c2=O)=C(C(=O)OCC)[C@H]1c1ccccc1F
|
C02056377_decoy
|
MK14
|
Decoy
| 0
| -7.2519
| -5.24
| -4.17
| -3.505301
| 183,998
|
CCCC[NH+](CC)[C@H](C[NH3+])c1cc(Cl)c(OC)c(OC)c1
|
C32071336_decoy
|
CXCR4
|
Decoy
| 0
| -8.17757
| -5.96
| -2.06
| -3.76151
| 83,134
|
COc1ccc(Br)cc1/C=C/C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2
|
C14273341_decoy
|
MK14
|
Decoy
| 0
| -8.93229
| -4.7
| -1.6
| -3.865171
| 171,234
|
O=S(=O)(Cc1ccccc1)N1CCCC[C@H]1[C@@H]1CCC[NH2+]1
|
C63189915_decoy
|
MK14
|
Decoy
| 0
| -6.71597
| -4.54
| -4.14
| -2.991261
| 171,467
|
CCCC[C@@H](C)C(=O)N1C[C@@H](C(=O)N[C@@H]2CCSC2=O)C2(CC[NH2+]CC2)C1
|
C39661326_decoy
|
MK14
|
Decoy
| 0
| -7.18613
| -4.71
| -4.6
| -3.11808
| 158,345
|
CCC[C@@]1(C2CC[NH+](C/C(Cl)=C/c3ccccc3)CC2)NC(=O)N(CC[C@@H]2CCC[NH+]2C)C1=O
|
C12037318_decoy
|
MK14
|
Decoy
| 0
| -9.58838
| -5.41
| -3
| -5.589324
| 167,373
|
O=C(NCCOc1ccccc1F)[C@@H]1CN(C(=O)CCCc2ccccc2)CC12CC[NH2+]CC2
|
C39685156_decoy
|
MK14
|
Decoy
| 0
| -9.02025
| -5.95
| -3.52
| -4.714857
| 180,010
|
O=C(Nc1ccc(S(=O)(=O)NC2=[NH+]CCCCC2)cc1)c1sc2cc(Cl)ccc2c1Cl
|
C09452772_decoy
|
MK14
|
Decoy
| 0
| -9.3407
| -5.19
| -1.44
| -5.26569
| 189,673
|
COc1ccc2c(c1)=C1CCN(C(=O)Nc3ccccc3)[C@H](c3ccc(Cl)c([N+](=O)[O-])c3)[C@@H]1[NH+]=2
|
C63529291_decoy
|
MK14
|
Decoy
| 0
| -4.87523
| -4.91
| -2.81
| -3.364245
| 190,217
|
COc1cc(/C=N/NC(=O)c2cc(Br)ccc2O)ccc1OCc1ccc([N+](=O)[O-])cc1
|
C59186816_decoy
|
MK14
|
Decoy
| 0
| -7.4573
| -5.61
| -3.01
| -3.886326
| 176,116
|
CC1=C(C)C[C@@H](C(=O)Nc2sc(C)c(C)c2C(=O)NC2CCCCC2)[C@@H](C(=O)[O-])C1
|
C17098090_decoy
|
WEE1
|
Decoy
| 0
| -8.18697
| -5.03
| -2.52
| -5.214872
| 113,476
|
COC(=O)Cn1/c(=N/C(=O)C(C)C)sc2cc(S(N)(=O)=O)ccc21
|
C04233954_decoy
|
WEE1
|
Decoy
| 0
| -9.34269
| -5.61
| -1.75
| -7.114135
| 112,258
|
CCCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(OC)cc3s2)cc1
|
C33271582_decoy
|
MK14
|
Decoy
| 0
| -8.57226
| -5.22
| -1.18
| -4.171606
| 177,396
|
CCOC(=O)c1c(-c2ccc3c4c(cccc24)CC3)csc1NC(=O)c1ccccc1Br
|
C03350303_decoy
|
MK14
|
Decoy
| 0
| -5.61665
| -6.16
| -0.79
| -3.476105
| 172,922
|
N#CC1=C(N)C(C#N)(C#N)[C@H](c2cccc(C(F)(F)F)c2)[C@H]2CN(C(=O)OCc3ccccc3)CC=C12
|
C34944385_decoy
|
WEE1
|
Decoy
| 0
| -9.07616
| -9.43
| -1.28
| -9.774459
| 115,879
|
Cc1ccc(C)c(OCC(=O)N[C@H](C)c2ccc(-n3ccnc3)cc2)c1
|
C23156468_decoy
|
CXCR4
|
Decoy
| 0
| -7.75644
| -8.98
| -1.15
| -7.77436
| 84,408
|
O[C@H](CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1
|
C20218798_decoy
|
MK14
|
Decoy
| 0
| -8.50276
| -4.67
| -2.47
| -3.843727
| 170,437
|
COc1ccc([C@@H]2NN=C(SCc3nc4cc(C(=O)[O-])ccc4c(=O)[nH]3)N2CC(C)C)cc1
|
C39722267_decoy
|
MK14
|
Decoy
| 0
| -7.55942
| -5.03
| -5
| -4.769391
| 186,500
|
CCOC(=O)N1CCN(C(=O)CSC2=NN[C@H](Cc3cc(=O)[nH]c(=O)[nH]3)N2c2ccccc2)CC1
|
C39361509_decoy
|
MK14
|
Decoy
| 0
| -5.43908
| -5.95
| -2.86
| -3.678077
| 181,859
|
OCC1CCN([C@H]2CCC[NH+](C3C4CC5CC(C4)CC3C5)C2)CC1
|
C23372884_decoy
|
MK14
|
Decoy
| 0
| -8.36685
| -1.6
| -2.95
| -1.966058
| 192,246
|
C[C@H]1[C@@H](NC(=O)[C@@H]2CN(C(=O)c3ccc(Oc4ccccc4)nc3)CC23CC[NH2+]CC3)CCC[C@@H]1C
|
C39637454_decoy
|
WEE1
|
Decoy
| 0
| -9.2676
| -6.31
| -2.5
| -5.155598
| 111,675
|
N#C[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1
|
C01582436_decoy
|
MK14
|
Decoy
| 0
| -7.37471
| -5.04
| -0.33
| -3.461672
| 158,032
|
COc1cc(CCC(=O)Nc2cccc([C@@]3(C)NC(=O)NC3=O)c2)cc(OC)c1
|
C40111188_decoy
|
MK14
|
Decoy
| 0
| -6.72635
| -5.18
| -1.87
| -3.67514
| 184,300
|
CCOC(=O)CSc1nnc(N)n1[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
|
C40174252_decoy
|
MK14
|
Decoy
| 0
| -7.65612
| -7.41
| -3.59
| -4.559921
| 166,455
|
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