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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@@H]([NH3+])[C@H](c1ccc(Br)s1)n1cc[nH+]c1C(C)C
|
C43263382_decoy
|
MK14
|
Decoy
| 0
| -6.86226
| -5.98
| -1.88
| -3.790596
| 160,289
|
Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C\c1cc(Cl)c2c(c1)OCO2
|
C48290880_decoy
|
MK14
|
Decoy
| 0
| -6.33994
| -5.14
| -1.41
| -2.879082
| 167,909
|
CC[C@@H]1CCc2c(sc(NC(=O)c3c(-c4ccccc4)noc3C)c2C(N)=O)C1
|
C00995183_decoy
|
WEE1
|
Decoy
| 0
| -8.63475
| -8.56
| -2.88
| -10.391295
| 115,254
|
Cc1ccc(-c2nc3sc(N(C)CC(=O)NCC[NH+]4CCCC[C@@H]4C)nn3c2NC(C)(C)C)cc1
|
C64704139_decoy
|
MK14
|
Decoy
| 0
| -10.6924
| -4.68
| -1.72
| -4.727997
| 189,769
|
CCOc1ccc2c(c1)=[NH+][C@H](SCC(=O)c1ccc(-c3ccccc3)cc1)[NH+]=2
|
C63613602_decoy
|
CXCR4
|
Decoy
| 0
| -7.63395
| -9.77
| -1.3
| -7.431757
| 84,176
|
C[C@@H]1c2cccc(F)c2O[C@@H]1C(=O)N1CCC(C2[NH+]=c3ccccc3=[NH+]2)CC1
|
C64040333_decoy
|
CXCR4
|
Decoy
| 0
| -7.61666
| -9.35
| -3.44
| -3.566786
| 83,630
|
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)[NH+](Cc1ccco1)Cc1cccs1
|
C06149187_decoy
|
MK14
|
Decoy
| 0
| -7.07126
| -4.87
| -2.79
| -4.669961
| 181,522
|
CC(C)c1ccc(OCC(=O)Nc2c(C(=O)c3ccc(Br)cc3)oc3ccccc23)cc1
|
C03655630_decoy
|
MK14
|
Decoy
| 0
| -7.49192
| -5.66
| -3.1
| -4.001625
| 179,477
|
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C[NH+](C)CCOc2ccccc2C)C1=O
|
C21672847_decoy
|
MK14
|
Decoy
| 0
| -7.02474
| -5.28
| -0.74
| -3.994026
| 183,489
|
Cc1ccc(N(C[C@@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1
|
C01834451_decoy
|
MK14
|
Decoy
| 0
| -6.26232
| -4.22
| -3.12
| -3.151158
| 175,825
|
CCCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(CCCC1=O)N2
|
C35449414_decoy
|
MK14
|
Decoy
| 0
| -7.87775
| -5.08
| -3.12
| -3.521677
| 176,051
|
O=C(N[C@H](CC1=c2ccccc2=[NH+]C1)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1
|
C64220377_decoy
|
MK14
|
Decoy
| 0
| -6.77817
| -5.33
| -4.85
| -3.644806
| 189,620
|
C[NH+](C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccs1
|
C04337790_decoy
|
CXCR4
|
Decoy
| 0
| -9.17719
| -6.47
| -1.35
| -7.292293
| 85,787
|
C[C@@H]1c2c(NCCC3=c4ccccc4=[NH+]C3)ncnc2S[C@@H]1C(=O)N(C)[C@@H]1CCOC1
|
C64002314_decoy
|
MK14
|
Decoy
| 0
| -9.37076
| -4.51
| -2.56
| -4.130966
| 171,518
|
CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1NS(=O)(=O)c1ccc2c(c1)CC(=O)N2
|
C12771511_decoy
|
MK14
|
Decoy
| 0
| -6.1762
| -5.43
| -4.08
| -3.519773
| 184,934
|
O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
|
C12502233_decoy
|
MK14
|
Decoy
| 0
| -8.03297
| -5.87
| -1.84
| -5.337303
| 191,281
|
COc1ccnc2c1C(=O)CCc1c(-c3ccccc3O)c(C)n(Cc3ccccc3)c1-2
|
C39458052_decoy
|
MK14
|
Decoy
| 0
| -6.37625
| -5.34
| -2.14
| -3.86361
| 177,057
|
O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1O
|
C13322126_decoy
|
MK14
|
Decoy
| 0
| -8.17335
| -6.25
| -0.61
| -4.239816
| 169,294
|
C[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
|
C00682320_decoy
|
MK14
|
Decoy
| 0
| -11.0553
| -5.34
| -3.34
| -5.628883
| 186,123
|
COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(C)cc6)C(=O)[C@@H]45)[C@@H]23)cc1
|
C54652684_decoy
|
MK14
|
Decoy
| 0
| -9.02059
| -5.27
| -2.82
| -5.186797
| 170,518
|
COc1ccc2c(c1)=[NH+][C@@H](Nc1ccc(C)cc1)/C(=N/S(=O)(=O)c1ccc(Cl)cc1)N=2
|
C38994779_decoy
|
MK14
|
Decoy
| 0
| -5.22304
| -5.7
| -3.04
| -3.286608
| 170,917
|
Cc1ccc(C)c(N2CC[NH+]([C@@H]3CCCC[C@@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)c1
|
C09408726_decoy
|
MK14
|
Decoy
| 0
| -10.2488
| -5.13
| -2.51
| -4.50104
| 170,425
|
O[C@@H](C[NH+]1CCC2(CC1)C[C@H](O)c1cc(Cl)ccc1O2)c1ccc(Cl)cc1
|
C12329788_decoy
|
MK14
|
Decoy
| 0
| -8.68511
| -4.4
| -0.98
| -3.533099
| 171,878
|
CCOc1ccc2[nH]/c(=N\C(=S)NC(=O)c3cc4ccccc4c(Br)c3OC)sc2c1
|
C59331514_decoy
|
MK14
|
Decoy
| 0
| -7.48982
| -5.54
| -0.84
| -3.791681
| 180,670
|
O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@H]3[C@@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1Cc1ccc(F)cc1
|
C63139656_decoy
|
MK14
|
Decoy
| 0
| -5.45636
| -5.37
| -2.18
| -3.174527
| 166,811
|
Cc1ccc(N2C(=O)/C(=C\Nc3ccccc3[C@@H]3[NH+]=NC(=S)NC3=O)c3ccccc3C2=O)c(C)c1
|
C40051555_decoy
|
MK14
|
Decoy
| 0
| -6.33381
| -6.95
| -4.73
| -4.484827
| 176,866
|
O=C1Nc2c(cc(Br)cc2[N+](=O)[O-])/C1=N\N=C1/CCCC2=c3cc(Cl)ccc3=[NH+][C@H]21
|
C39276894_decoy
|
MK14
|
Decoy
| 0
| -7.42771
| -5.76
| -0.75
| -3.849392
| 170,547
|
COC(=O)C1=C(CN2C[C@H](C)C[C@H](C)C2)NC(=O)N[C@@H]1c1cc(C)ccc1C
|
C49946941_decoy
|
MK14
|
Decoy
| 0
| -6.32974
| -6.08
| -2.31
| -3.536067
| 187,401
|
CCCOc1cccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2C[C@@H]2CCCO2)c1
|
C38705545_decoy
|
MK14
|
Decoy
| 0
| -6.22467
| -4.8
| -1.03
| -3.23936
| 183,211
|
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(C)C)cc1
|
C04510893_decoy
|
MK14
|
Decoy
| 0
| -7.84164
| -6.28
| -0.94
| -4.995869
| 188,025
|
Nc1csc(S(=O)(=O)N2CCC[C@H](c3ccn[nH]3)C2)c1
|
C41068354_decoy
|
WEE1
|
Decoy
| 0
| -8.42772
| -8.13
| -1.4
| -7.619323
| 112,567
|
COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cc5ccccc5oc4=O)ccc32)c(OC)c1
|
C38688441_decoy
|
MK14
|
Decoy
| 0
| -6.29658
| -7.71
| -3.72
| -4.163971
| 163,103
|
O=c1[nH]c(C[NH+](Cc2ccccc2)C[C@@H](O)COc2ccccc2)nc2sc3c(c12)CCCC3
|
C36156890_decoy
|
MK14
|
Decoy
| 0
| -8.22796
| -5
| -1.64
| -4.955911
| 189,491
|
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2cccc(NC(=O)C(C)(C)C)c2)cc1
|
C25468289_decoy
|
WEE1
|
Decoy
| 0
| -8.85081
| -9.63
| -2.21
| -9.314681
| 113,131
|
CCCC[n+]1c(N)c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3cccc(C)c3nc21
|
C02422895_decoy
|
MK14
|
Decoy
| 0
| -7.98168
| -5.17
| -0.89
| -3.858719
| 161,825
|
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(Br)s2)NC(=O)N1
|
C18988138_decoy
|
MK14
|
Decoy
| 0
| -6.76937
| -4.96
| -2.25
| -3.291164
| 165,568
|
Cc1cc(C)cc(Oc2ncc(Br)cc2CO)c1
|
C50043615_decoy
|
MK14
|
Decoy
| 0
| -8.52147
| -6.86
| -1.1
| -8.228763
| 158,763
|
CC[C@H](c1nnnn1C1CCCC1)[NH+](Cc1cccnc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
|
C13064585_decoy
|
MK14
|
Decoy
| 0
| -9.19973
| -6.09
| -1.69
| -5.814383
| 182,786
|
Cc1ccc(Nc2nc(C)c(CCSCc3ccccc3)c(=O)[nH]2)cc1
|
C16854620_decoy
|
MK14
|
Decoy
| 0
| -7.25098
| -6.02
| -1.11
| -4.239988
| 178,147
|
Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)nc1
|
C09407261_decoy
|
WEE1
|
Decoy
| 0
| -7.06381
| -5.79
| -3.21
| -4.240432
| 112,313
|
CCOc1cccc2cc(-c3cc(=O)oc4c(C[NH+]5C[C@H](C)C[C@H](C)C5)c(O)ccc34)c(=O)oc12
|
C02127359_decoy
|
MK14
|
Decoy
| 0
| -7.22099
| -6.48
| -1.38
| -3.641638
| 190,207
|
CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1cccc(Cl)c1
|
C09271706_decoy
|
MK14
|
Decoy
| 0
| -9.47147
| -7.28
| -2.64
| -8.36618
| 163,741
|
Cc1ccc(C(=O)N2C[C@H](C(=O)NCC[NH+](C(C)C)C(C)C)C3(CC[NH2+]CC3)C2)cc1F
|
C39634771_decoy
|
CXCR4
|
Decoy
| 0
| -9.1029
| -8.19
| -1.58
| -8.091916
| 84,950
|
C[C@H](Nc1ccc(Br)cc1[N+](=O)[O-])c1ccc(F)cc1Cl
|
C37318413_decoy
|
MK14
|
Decoy
| 0
| -6.5966
| -7.55
| -1.02
| -7.09798
| 163,656
|
CC(C)Cn1ccc2cc(NC(=O)NC[C@@H](O)c3ccc(F)c(F)c3)ccc21
|
C58326913_decoy
|
WEE1
|
Decoy
| 0
| -8.36473
| -8.89
| -3.63
| -7.352545
| 113,438
|
O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCCCC1)c1nn([C@H]2CCS(=O)(=O)C2)c2c1CCCC2
|
C40988783_decoy
|
MK14
|
Decoy
| 0
| -7.47451
| -5.88
| -2.89
| -3.98605
| 173,151
|
c1ccc([C@@H]2[C@H]3C[C@H]4[C@@H](c5ccccc5)N2C[NH+]([C@@H]3c2ccccc2)[C@H]4c2ccccc2)cc1
|
C44544528_decoy
|
MK14
|
Decoy
| 0
| -6.30871
| -6.04
| -3.22
| -3.333228
| 172,401
|
COc1cc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2ccccn2)cc(Br)c1O
|
C16346014_decoy
|
MK14
|
Decoy
| 0
| -7.34641
| -5.81
| -2.08
| -3.594905
| 168,043
|
CCN(CC)c1ccc(/C=N/c2sc(C)c(C)c2C(N)=O)cc1
|
C59466571_decoy
|
MK14
|
Decoy
| 0
| -7.69632
| -4.89
| -1.93
| -4.441765
| 177,910
|
Clc1ccccc1COc1ccc(OCC2=NN3[C@@H]([C@@H]4C=C(c5ccccc5)N=N4)NN[C@H]3S2)cc1
|
C38743111_decoy
|
MK14
|
Decoy
| 0
| -8.08038
| -9.58
| -3.93
| -7.837942
| 188,063
|
COc1ccccc1C[C@H](C)NC(=O)[C@@H]1CN(C(=O)c2cccc(Cl)c2Cl)CC12CC[NH2+]CC2
|
C39686562_decoy
|
WEE1
|
Decoy
| 0
| -9.61255
| -7.46
| -2.27
| -7.113375
| 116,291
|
CCOC(=O)c1c(NC(=O)CSc2nc([O-])c3cnn(-c4ccccc4)c3n2)sc2c1CCCC2
|
C02717791_decoy
|
WEE1
|
Decoy
| 0
| -8.66259
| -8.27
| -1.62
| -9.163975
| 115,501
|
CN1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]12C(=O)Nc1ccccc12
|
C35488882_decoy
|
MK14
|
Decoy
| 0
| -5.99011
| -7.17
| -1.95
| -3.109513
| 173,300
|
CCC[C@H](C(=O)c1ccccc1O)[C@@H](NC(=O)CC)c1ccccc1
|
C39492626_decoy
|
MK14
|
Decoy
| 0
| -4.42193
| -5.61
| -3.27
| -3.024598
| 188,243
|
CCNC(=S)N1C[C@H](C(=O)NCCC(C)C)[C@@H](c2cccc(F)c2)C1
|
C36055423_decoy
|
MK14
|
Decoy
| 0
| -8.31004
| -5.52
| -2.2
| -4.30769
| 178,940
|
CC[C@@H](C)NC(=O)c1ccc(NC(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)c(C)c1
|
C62411912_decoy
|
WEE1
|
Decoy
| 0
| -7.00384
| -6.51
| -1.3
| -4.626399
| 116,698
|
CCCCNC(=O)C[NH+]1CC[C@@]2(O)CCCC[C@H]2[C@@H]1c1ccc(O)c(OC)c1
|
C04061915_decoy
|
MK14
|
Decoy
| 0
| -6.17
| -4.26
| -5.51
| -3.210227
| 165,373
|
CC[NH+](CC)[C@@H](CNC(=O)c1cc(=O)c2ccccc2[nH]1)c1ccccc1Cl
|
C41800011_decoy
|
MK14
|
Decoy
| 0
| -9.33638
| -5.16
| -1.88
| -4.571812
| 160,910
|
OC12C[C@H]3C[C@@H](C1)CC([NH2+]Cc1cc(Cl)ccc1OCc1ccccc1)(C3)C2
|
C13728642_decoy
|
MK14
|
Decoy
| 0
| -7.54551
| -5.78
| -4.72
| -4.641754
| 167,095
|
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CC=C(c2ccccc2)CC1
|
C12777543_decoy
|
MK14
|
Decoy
| 0
| -7.62183
| -5.03
| -1.12
| -3.696055
| 185,739
|
Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4ccc(F)cc4)CC3)c(C(=O)[O-])c2)cc1
|
C33253049_decoy
|
WEE1
|
Decoy
| 0
| -9.18231
| -9.59
| -4.47
| -8.419844
| 116,625
|
CCN1C(=O)/C(=C/c2c(N3CCNC(=O)[C@@H]3CC(=O)OC)nc3ccccn3c2=O)SC1=S
|
C02328978_decoy
|
MK14
|
Decoy
| 0
| -7.20183
| -4.45
| -3.27
| -3.368947
| 193,074
|
Cc1nnc(-c2ccc(-c3cc(NC(=O)c4ccnc(N5CCCC5)c4)ccc3C)c(C)c2)o1
|
CHEMBL495729_active
|
MK14
|
Active
| 1
| -7.89805
| -5.85
| -2.84
| -4.141936
| 157,304
|
Cc1cc(C(=O)N2C[C@@H](C(=O)NCc3ccc(-n4cccc4)cc3)C3(CC[NH2+]CC3)C2)n(C(C)(C)C)n1
|
C39690270_decoy
|
WEE1
|
Decoy
| 0
| -8.27285
| -6.81
| -2.75
| -6.323165
| 111,295
|
Nn1c(SCC(=O)NNC(=O)C(F)(F)F)nnc1-c1ccccc1Br
|
C20830376_decoy
|
MK14
|
Decoy
| 0
| -7.08293
| -6.73
| -1.11
| -5.507136
| 190,683
|
C[C@H]1CCc2c(C(=O)OCc3ccc(C(N)=O)cc3)csc2C1
|
C11517027_decoy
|
MK14
|
Decoy
| 0
| -8.62887
| -4.84
| -1.78
| -4.022782
| 177,879
|
O=S(=O)(NC1CC[NH+](C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1
|
C59403256_decoy
|
MK14
|
Decoy
| 0
| -7.22366
| -5.55
| -1.73
| -3.379654
| 164,465
|
CCC(=O)Nc1ccc([C@@H](C)[NH2+][C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1
|
C30498775_decoy
|
CXCR4
|
Decoy
| 0
| -8.61314
| -8
| -1.39
| -10.036729
| 84,848
|
O=S(=O)(NC1=CC=C2N=NC(Cl)=C2C1)c1ccc(Cl)cc1
|
C39565307_decoy
|
MK14
|
Decoy
| 0
| -6.02318
| -5
| -0.76
| -3.193061
| 177,496
|
O=C(CCS[C@H]1CCc2ccccc2N=C1O)NCCC1=c2cc(Cl)ccc2=[NH+]C1
|
C63302896_decoy
|
MK14
|
Decoy
| 0
| -9.4624
| -5.7
| -2.06
| -5.072757
| 189,569
|
O=C1CC[C@@H]2C[NH+](C[C@H]3C=c4ccccc4=[NH+]3)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1
|
C64040328_decoy
|
CXCR4
|
Decoy
| 0
| -7.9198
| -10
| -2.07
| -8.427429
| 85,331
|
CC[C@@H](CO)CNc1nc(SC)nc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3
|
C28286083_decoy
|
WEE1
|
Decoy
| 0
| -10.5526
| -8.59
| -1.75
| -9.153733
| 114,824
|
O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
|
C14276654_decoy
|
MK14
|
Decoy
| 0
| -8.28343
| -6.14
| -4.05
| -4.484571
| 163,940
|
O=C(NC(=S)Nc1ccc(Cl)cc1C(F)(F)F)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
|
C08833006_decoy
|
WEE1
|
Decoy
| 0
| -8.31193
| -9.1
| -3.91
| -7.219742
| 115,958
|
Cc1cc(F)ccc1NC(=O)CC[C@H]1CCC[NH+](Cc2ccc(C#CC(C)(C)O)s2)C1
|
C14980411_decoy
|
WEE1
|
Decoy
| 0
| -9.29979
| -8.5
| -2.88
| -8.468743
| 114,314
|
COc1ccc([C@@H](CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)[NH+](C)C)cc1
|
C20932298_decoy
|
CXCR4
|
Decoy
| 0
| -8.98844
| -9.29
| -2.01
| -11.039451
| 84,104
|
CC[NH+](CC)[C@@H](CNC(=O)N(C)C1CC[NH+](C2CCOCC2)CC1)CC(C)C
|
C66176901_decoy
|
CXCR4
|
Decoy
| 0
| -8.8397
| -7.75
| -3.12
| -9.62535
| 84,086
|
N#C[C@H]1[C@H](c2cccc(Br)c2)[C@H](C(N)=O)C(=O)N[C@@]1(O)c1ccccc1
|
C04832628_decoy
|
MK14
|
Decoy
| 0
| -5.8774
| -5.14
| -2.77
| -2.887025
| 180,124
|
C/C(=N\n1c(-c2cccc(Cl)c2)n[nH]c1=S)c1ccc(C)cc1
|
C28352875_decoy
|
MK14
|
Decoy
| 0
| -5.19132
| -5.12
| -0.87
| -2.772852
| 188,749
|
COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CC(C)C)N[C@]12C(=O)Nc1c(Cl)cccc12
|
C13592237_decoy
|
MK14
|
Decoy
| 0
| -7.35703
| -4.86
| -2.47
| -4.255437
| 176,314
|
N#C/C(=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)[C@@H]1N=C2C=C(Br)C=N[C@H]2N1
|
C39963434_decoy
|
MK14
|
Decoy
| 0
| -9.54926
| -5.84
| -2.05
| -5.841642
| 168,702
|
CC[NH+](CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(O)c(OC)c1
|
C09453431_decoy
|
MK14
|
Decoy
| 0
| -7.12273
| -6.13
| -2.27
| -4.201435
| 167,926
|
CC(C)[C@@H]1Cc2c(sc3nc(SC/C=C\c4ccccc4)nc(N)c23)CO1
|
C05796532_decoy
|
MK14
|
Decoy
| 0
| -8.64536
| -5.1
| -3.04
| -4.469508
| 179,342
|
O=C(NC[C@H](c1ccccc1Cl)[NH+]1CCCCCC1)c1cnc(SCc2ccccc2)nc1Cl
|
C40985770_decoy
|
MK14
|
Decoy
| 0
| -7.61536
| -5.86
| -1.65
| -4.327826
| 170,762
|
O=C(COc1ccccc1-c1ccccc1)NNC(=O)c1cc(Cl)ccc1O
|
C28581339_decoy
|
MK14
|
Decoy
| 0
| -8.43419
| -5.78
| -1.53
| -4.808294
| 189,437
|
CCCN(C(=O)c1cc([N+](=O)[O-])ccc1[O-])[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1ccc([N+](=O)[O-])cc1
|
C36570247_decoy
|
MK14
|
Decoy
| 0
| -5.04931
| -3.88
| -2.28
| -2.219765
| 165,052
|
CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(C(=O)C3(C)CCCCC3)CC23CC[NH2+]CC3)cc1
|
C39696070_decoy
|
MK14
|
Decoy
| 0
| -7.34856
| -5.35
| -1.88
| -4.454861
| 169,844
|
CCCOc1ccccc1N[C@H](C)c1ccc(I)cc1
|
C37278166_decoy
|
MK14
|
Decoy
| 0
| -7.67255
| -3.72
| -3.5
| -3.348165
| 185,403
|
CCc1ccc2[nH]c(=O)c(C[NH+](C3CCCCC3)[C@H](CC)c3nnnn3Cc3ccc(OC)cc3)cc2c1
|
C13063705_decoy
|
MK14
|
Decoy
| 0
| -6.91863
| -5.48
| -2.57
| -3.672758
| 162,672
|
O[C@H]1Cc2ccccc2[C@H]1Nc1nc(-c2cccnc2)nc2sc3c(c12)CCCC3
|
C59985135_decoy
|
MK14
|
Decoy
| 0
| -8.37958
| -5.79
| -4.13
| -3.577645
| 176,717
|
[NH3+][C@@H]1c2ccccc2C[C@@H]1Cc1ccc([N+](=O)[O-])cc1Cl
|
C49964187_decoy
|
MK14
|
Decoy
| 0
| -7.75116
| -4.38
| -0.93
| -3.58484
| 158,805
|
Cc1cccc(C(=O)Nc2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2c[nH]c4ccccc24)N3)c1
|
C14553659_decoy
|
WEE1
|
Decoy
| 0
| -7.63121
| -10.04
| -2.08
| -6.700743
| 114,768
|
Cc1sc2nc(CSc3ccccc3)nc(NCc3ccc(N4CCN(C)CC4)[nH+]c3)c2c1C
|
C12916895_decoy
|
MK14
|
Decoy
| 0
| -9.59235
| -6.36
| -2.2
| -5.210979
| 173,141
|
COc1ccc(CN(C(=O)CSc2nc(C)cc(C)n2)[C@H](C(=O)Nc2ccc3c(c2)OCO3)[C@H]2CC=CCC2)cc1
|
C01407948_decoy
|
MK14
|
Decoy
| 0
| -8.28567
| -6.63
| -4.92
| -5.701132
| 183,787
|
O=C1N=C(/C=C/c2ccccc2)N=C2S[C@H]3CCCCC3=C12
|
C39927289_decoy
|
MK14
|
Decoy
| 0
| -8.48648
| -5.04
| -0.61
| -3.938627
| 174,893
|
CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]21C
|
C03978227_decoy
|
MK14
|
Decoy
| 0
| -6.12068
| -5.01
| -1.46
| -2.654594
| 174,813
|
CC(=O)c1ccc(NC(=O)[C@@H](C)N2CC[NH+](CCC(C)(C)C)CC2)cc1
|
C55936362_decoy
|
CXCR4
|
Decoy
| 0
| -8.66355
| -7.16
| -2.35
| -7.247517
| 85,974
|
CCc1sc2nc(S[C@@H](C(=O)NC(N)=O)C(C)C)n(Cc3ccc(C)cc3)c(=O)c2c1C
|
C21231533_decoy
|
MK14
|
Decoy
| 0
| -7.75256
| -3.95
| -3.87
| -3.401977
| 190,047
|
O[C@H](Cn1c(Cc2cccc3ccccc23)nc2ccccc21)C[NH+](C1CCCCC1)C1CCCCC1
|
C27696814_decoy
|
MK14
|
Decoy
| 0
| -7.48146
| -4.95
| -3.55
| -3.819919
| 187,941
|
Cc1[nH+]c2ccccn2c1CNc1ccccc1Br
|
C37203351_decoy
|
MK14
|
Decoy
| 0
| -6.03864
| -4.3
| -0.58
| -2.70156
| 192,237
|
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