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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC1=CC(=O)N2[C@H](N=C(NCCC3=c4ccccc4=[NH+]C3)N[C@@H]2c2ccc(Cl)cc2)N1
|
C63980142_decoy
|
MK14
|
Decoy
| 0
| -7.99474
| -6.71
| -1.98
| -4.374985
| 167,016
|
O=C(N/N=C1/C(=O)N(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc21)c1ccc(Cl)cc1
|
C04461804_decoy
|
MK14
|
Decoy
| 0
| -7.32413
| -5.99
| -2.31
| -3.572794
| 191,874
|
O=C(CC[C@@H](O)c1ccccc1)N/N=C\c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12
|
C58891062_decoy
|
MK14
|
Decoy
| 0
| -9.55904
| -6.44
| -2.29
| -5.094321
| 177,768
|
Nn1c(N/N=C/c2cc(Br)ccc2O)nnc1SCc1ccccc1
|
C21319254_decoy
|
MK14
|
Decoy
| 0
| -7.85153
| -6.66
| -5.55
| -4.582092
| 159,539
|
Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(Cc2ccccc2F)CC1
|
C32962016_decoy
|
WEE1
|
Decoy
| 0
| -9.02973
| -9.44
| -1.73
| -8.745701
| 116,724
|
CCOc1cc([C@@H]2Nc3ccccc3C(=O)N2c2ccccc2)ccc1OC
|
C07884396_decoy
|
MK14
|
Decoy
| 0
| -4.90833
| -5.62
| -4.37
| -3.10863
| 190,736
|
O=C(CCc1nc2ccccc2[nH]c1=O)NC1(c2ccc(Cl)cc2)CC1
|
C41531401_decoy
|
MK14
|
Decoy
| 0
| -5.4139
| -6.87
| -2.39
| -4.147168
| 169,697
|
C[C@@H]1CCCN(c2ncnc(Nc3ccc(Cl)cc3Cl)c2N)C1
|
C40731119_decoy
|
MK14
|
Decoy
| 0
| -8.84517
| -7.73
| -0.46
| -11.644974
| 186,300
|
CCCC[C@H](CC)C[NH2+][C@H]1C(=O)Nc2ccc(Br)cc21
|
C22153436_decoy
|
MK14
|
Decoy
| 0
| -8.57793
| -3.13
| -3.29
| -3.599996
| 165,833
|
CCN(Cc1ccc(Cl)s1)C(=O)c1ccc2c(c1)=[NH+]C(=O)C(=O)[NH+]=2
|
C64042846_decoy
|
CXCR4
|
Decoy
| 0
| -8.04807
| -7.02
| -2.36
| -6.382903
| 85,275
|
N[C@H]1[C@H](N(Cc2ccccc2)C(=O)CC2=c3ccccc3=[NH+]C2)C([O-])=NC(=O)N1Cc1ccccc1
|
C63908222_decoy
|
MK14
|
Decoy
| 0
| -6.88848
| -5.84
| -2.66
| -3.711582
| 164,167
|
CN(CC[NH+]1CCCC1)c1cc(Br)ccc1C[NH3+]
|
C63052523_decoy
|
MK14
|
Decoy
| 0
| -8.8623
| -4.3
| -0.61
| -3.861801
| 160,321
|
COc1cc(NS(=O)(=O)c2ccc(C)cc2)c([C@@H](O)c2ccc(Cl)cc2Cl)cc1OC
|
C02280777_decoy
|
MK14
|
Decoy
| 0
| -7.08538
| -6.58
| -1.18
| -4.024244
| 178,424
|
CCCCNC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C)c1ccccc1
|
C36605780_decoy
|
MK14
|
Decoy
| 0
| -6.35288
| -4.11
| -3.92
| -3.252229
| 175,659
|
CC[C@H](C)c1ccc(O)c(NC(=S)NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1
|
C00678827_decoy
|
MK14
|
Decoy
| 0
| -8.01294
| -7.12
| -2.67
| -5.092568
| 165,527
|
Cc1ccc(-c2nnc(NC(=O)[C@H](NC(=O)Nc3c(C(C)C)cccc3C(C)C)C(C)C)s2)cc1
|
C16614614_decoy
|
WEE1
|
Decoy
| 0
| -9.4481
| -7.6
| -2.64
| -7.217543
| 113,726
|
NC(=O)c1ccc([C@@H]2CCCN2C(=O)Cc2nc3cc(Cl)ccc3[nH]2)s1
|
C20472777_decoy
|
MK14
|
Decoy
| 0
| -7.81304
| -4.87
| -2.65
| -3.838398
| 158,432
|
O=C1S/C(=C/c2ccc(Cl)cc2)C(=O)N1CNc1cc(Cl)ccc1Cl
|
C59377025_decoy
|
MK14
|
Decoy
| 0
| -8.8963
| -7.53
| -2.15
| -9.556834
| 185,471
|
C[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
|
C01368681_decoy
|
MK14
|
Decoy
| 0
| -7.54134
| -5.53
| -3.6
| -3.379226
| 174,978
|
CCCOc1cccc(C(=O)N(CCC/[NH+]=c2\cc(O)oc3ccccc23)Cc2ccccc2)c1
|
C22473145_decoy
|
MK14
|
Decoy
| 0
| -8.43882
| -5.68
| -4.14
| -5.204476
| 165,183
|
COc1ccc([C@@H](CNC(=O)C2CCN(C(=O)C(C)C)CC2)C2=c3ccccc3=[NH+]C2)cc1
|
C64208456_decoy
|
MK14
|
Decoy
| 0
| -5.73875
| -5.64
| -3.92
| -3.400641
| 162,767
|
Cc1ccc2oc(C(=O)Nc3sc4c(c3C(=O)N[C@@H]3CCS(=O)(=O)C3)CC[C@H](C)C4)c(C)c2c1
|
C09280971_decoy
|
WEE1
|
Decoy
| 0
| -8.93971
| -10.26
| -1.74
| -9.553137
| 116,306
|
Cc1cc(N2CC[NH+](C)CC2)[nH+]c2ccc(NC(=O)CCC(=O)N[C@@H](C)CCc3ccccc3)cc12
|
C09776960_decoy
|
CXCR4
|
Decoy
| 0
| -9.89115
| -8.75
| -1.96
| -7.926411
| 82,784
|
Nc1cncc(C(=O)N2CCC[C@@H]2c2c[nH]c3cccc(F)c23)c1
|
C40820496_decoy
|
WEE1
|
Decoy
| 0
| -7.17473
| -5.28
| -1.18
| -4.735631
| 112,673
|
O=C(COC(=O)c1cc2ccccc2[nH]1)Nc1ccc(Br)cc1F
|
C05531953_decoy
|
MK14
|
Decoy
| 0
| -7.47529
| -5.27
| -1.63
| -4.224125
| 177,978
|
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccccc1C(F)(F)F)c1c(O)n[nH]c1N2
|
C18196474_decoy
|
MK14
|
Decoy
| 0
| -6.44119
| -5.23
| -1.47
| -3.047369
| 177,291
|
Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N/N=C\c3ccc(-c4ccccc4)cc3)CC2)cc1
|
C30735260_decoy
|
MK14
|
Decoy
| 0
| -7.86802
| -6.22
| -2.64
| -4.725214
| 164,845
|
Cc1ccc([C@@H](C(=O)Nc2ccc(C(C)C)cc2)N(Cc2ccco2)C(=O)C[C@@H]2NC(=O)NC2=O)cc1
|
C09601420_decoy
|
MK14
|
Decoy
| 0
| -5.82505
| -6.55
| -4.36
| -4.726154
| 181,877
|
C[C@H](OC(=O)c1c2c(nc3ccccc13)CCCC2)C(=O)c1ccc(N)cc1
|
C16780018_decoy
|
MK14
|
Decoy
| 0
| -6.16837
| -5.34
| -0.67
| -3.075406
| 178,289
|
C[C@@H]1[NH+]=c2ccccc2=C1CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1cccc([N+](=O)[O-])c1
|
C63514848_decoy
|
WEE1
|
Decoy
| 0
| -8.25989
| -10.33
| -4.74
| -8.539705
| 111,252
|
O=C(N[C@H](c1ccccc1)c1ccc(Cl)cc1)[C@H]1CCCC[C@@H]1C(=O)N1CCN(c2cccc[nH+]2)CC1
|
C38732214_decoy
|
WEE1
|
Decoy
| 0
| -8.80171
| -9.19
| -2.5
| -7.907941
| 112,083
|
C=CCNC(=S)NNP1(=O)C=C(c2ccccc2)OC(c2ccccc2)=C1
|
C03205879_decoy
|
MK14
|
Decoy
| 0
| -6.17595
| -4.3
| -3.08
| -3.303286
| 191,332
|
CC[C@H]1CCCCN1C(=O)CN1CCN(c2ccc(C(C)C)cc2)C1=O
|
C49403492_decoy
|
MK14
|
Decoy
| 0
| -8.01249
| -5.21
| -4.55
| -3.285535
| 172,014
|
CCCCCCOc1cc(OC)ccc1[C@H](C[NH3+])[NH+]1CCCC1
|
C32077499_decoy
|
CXCR4
|
Decoy
| 0
| -7.92023
| -6.51
| -1.72
| -8.039954
| 82,938
|
Cc1ccc(CC(=O)N[C@H](C(=O)N2CCCc3ccccc32)c2ccccc2)cc1
|
C65096812_decoy
|
MK14
|
Decoy
| 0
| -6.40884
| -5.25
| -3.23
| -3.250131
| 185,570
|
Cc1ccc(C)c(S(=O)(=O)/N=C2\[NH+]=c3ccccc3=[NH+][C@@H]2Nc2cc(Cl)ccc2C)c1
|
C38984106_decoy
|
MK14
|
Decoy
| 0
| -5.60242
| -5.9
| -1.95
| -3.182023
| 189,400
|
CC[C@H](c1nnnn1C(C)(C)C)[NH+](CCc1cccc(C)c1)Cc1cc2cccc(C)c2[nH]c1=O
|
C13494557_decoy
|
MK14
|
Decoy
| 0
| -5.80977
| -4.29
| -2.6
| -2.978487
| 164,834
|
Cc1c(N)cccc1S(=O)(=O)N1CCC[C@H]2CCCC[C@@H]21
|
C36826228_decoy
|
MK14
|
Decoy
| 0
| -7.77147
| -5.95
| -1.81
| -4.158389
| 159,037
|
N#C[C@@H]1CSCN1C(=O)CN(N)C1CC[NH+](CC(=O)Nc2ccc(Cl)cn2)CC1
|
C38576006_decoy
|
MK14
|
Decoy
| 0
| -6.52207
| -4.97
| -3.49
| -4.010237
| 162,903
|
O=S(=O)(Sc1nc2ccccc2o1)c1cnc(Cl)c(Br)c1
|
C35551211_decoy
|
MK14
|
Decoy
| 0
| -8.1764
| -6.92
| -0.95
| -9.871698
| 192,149
|
Cn1ccc([C@H]2C(C#N)=C(N)Oc3c2c(C(F)(F)C(F)(F)F)nn3-c2ccccc2)n1
|
C02788867_decoy
|
WEE1
|
Decoy
| 0
| -8.18617
| -4.68
| -0.65
| -5.054569
| 113,529
|
Cc1cc(C)c([C@H]2Nc3c(C)ccc([N+](=O)[O-])c3[C@H]3C=CC[C@H]32)c(C)c1
|
C14457693_decoy
|
MK14
|
Decoy
| 0
| -5.33528
| -6.93
| -1.24
| -2.717531
| 159,740
|
C[C@H]1C[C@H](C)C[NH+](C(C)(C)CNC(=O)C(=O)Nc2cccc3ncccc23)C1
|
C54945905_decoy
|
MK14
|
Decoy
| 0
| -8.13911
| -7.26
| -2.15
| -6.147603
| 188,897
|
C[NH+](C)CC(C)(C)C[NH2+]Cc1ccc(Br)c([N+](=O)[O-])c1
|
C34995578_decoy
|
CXCR4
|
Decoy
| 0
| -7.623
| -6.43
| -2.45
| -6.741816
| 83,943
|
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C
|
C05228203_decoy
|
MK14
|
Decoy
| 0
| -7.82815
| -4.88
| -4.02
| -2.810824
| 157,982
|
O=C(Nc1nnc(C(F)F)s1)NC1CC[NH+](Cc2ccc(F)cc2)CC1
|
C67587174_decoy
|
WEE1
|
Decoy
| 0
| -7.13429
| -9.05
| -1.52
| -7.233045
| 112,253
|
CC(=O)OC(=C(Cl)Cl)c1ccc(C(OC(C)=O)=C(Cl)Cl)cc1
|
C02290389_decoy
|
MK14
|
Decoy
| 0
| -9.33418
| -3.88
| -1.49
| -4.203229
| 174,623
|
O=S(=O)(NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCCO2
|
C08685252_decoy
|
MK14
|
Decoy
| 0
| -9.22257
| -5.28
| -2.1
| -5.041187
| 164,104
|
CN(C(=O)c1c(O)cccc1O)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c1cc2ccccc2c2ccccc12
|
C36530988_decoy
|
MK14
|
Decoy
| 0
| -6.18904
| -4.93
| -4.48
| -4.080749
| 183,348
|
CCOC(=O)C1=C(COC(=O)CNC(=O)c2cccc(OC(F)F)c2)NC(=O)N[C@H]1c1ccc(C)o1
|
C12800007_decoy
|
MK14
|
Decoy
| 0
| -6.91861
| -6.07
| -1.13
| -3.916949
| 166,428
|
Cc1ccc(S(=O)(=O)c2c(N)n(CCOC(=O)c3ccc(F)cc3)c3nc4ccccc4nc23)cc1
|
C02418952_decoy
|
WEE1
|
Decoy
| 0
| -8.07752
| -9.71
| -3.29
| -7.626789
| 114,806
|
CCOc1cc(C[NH2+]C23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc(Br)c1OCc1cccc(C)c1
|
C40740046_decoy
|
MK14
|
Decoy
| 0
| -8.31196
| -6.89
| -3.26
| -5.835483
| 187,964
|
CC(C)c1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2ccc(S(N)(=O)=O)cc2)n1
|
C41627040_decoy
|
MK14
|
Decoy
| 0
| -8.20479
| -5.07
| -4.16
| -4.417687
| 163,597
|
C[C@@H](Sc1nc(-c2ccccc2)cc(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
|
C13570083_decoy
|
MK14
|
Decoy
| 0
| -8.08773
| -7.86
| -1.34
| -8.661336
| 176,663
|
CCC[C@@H](C)C(=O)N1C[C@@H](C(=O)N[C@@H]2CCC[C@H]2OCc2ccccc2)C2(CC[NH2+]CC2)C1
|
C39608878_decoy
|
MK14
|
Decoy
| 0
| -6.90174
| -4.45
| -3.87
| -3.172426
| 178,980
|
O=C(CN(C(=O)C1CCCCC1)C1CC1)Nc1nc(CC(=O)NC(c2ccccc2)c2ccccc2)cs1
|
C34772226_decoy
|
MK14
|
Decoy
| 0
| -6.63887
| -6.33
| -2.38
| -4.216675
| 162,141
|
CCn1c(SCC(=O)Nc2sccc2C#N)nc2sc3c(c2c1=O)CC[C@@H](C)C3
|
C23590137_decoy
|
MK14
|
Decoy
| 0
| -8.00874
| -4.75
| -1.5
| -3.471988
| 181,342
|
CN1C(=O)[C@H]2N[C@H](SCC3=Nc4ncnn4C(=O)C3)N(Cc3ccccc3F)[C@@H]2N(C)C1=O
|
C39224752_decoy
|
MK14
|
Decoy
| 0
| -5.87514
| -5.34
| -3.05
| -3.402839
| 193,019
|
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)S[C@@H]1NN=C(C2=c3ccccc3=[NH+]C2)N1C1CC1
|
C39769050_decoy
|
MK14
|
Decoy
| 0
| -8.89438
| -4.81
| -3.32
| -4.438063
| 182,503
|
Nc1cncc(N2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)n1
|
C66815997_decoy
|
MK14
|
Decoy
| 0
| -5.75389
| -5.56
| -1.42
| -3.189769
| 182,218
|
O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)Nc1ccc2c(c1)OCO2
|
C32696129_decoy
|
MK14
|
Decoy
| 0
| -8.72614
| -6.31
| -3.58
| -4.558724
| 187,148
|
CN[C@H](C#N)C(C)(C)C
|
C41051644_decoy
|
MK14
|
Decoy
| 0
| -4.47316
| -2.9
| -1.69
| -1.865675
| 170,255
|
Oc1c(Br)cc(C=NNC(=S)NC[C@@H]2CCCO2)cc1Br
|
C12367990_decoy
|
WEE1
|
Decoy
| 0
| -9.40403
| -7.32
| -0.92
| -8.534921
| 115,112
|
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(Cl)cc3Cl)c2C(N)=O)C1
|
C00687072_decoy
|
WEE1
|
Decoy
| 0
| -9.56566
| -9.11
| 0.51
| -8.615708
| 114,408
|
S[C@H]1NN[C@@H]([C@@H]2C=C(c3ccccc3)N=N2)N1/N=C/C(Br)=C/c1ccccc1
|
C38965977_decoy
|
MK14
|
Decoy
| 0
| -8.28345
| -5.97
| -2.92
| -4.686535
| 177,106
|
CCCCn1nc(C(=O)O[C@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)c2ccccc2c1=O
|
C39220941_decoy
|
MK14
|
Decoy
| 0
| -7.59654
| -7.87
| -4.69
| -4.751268
| 189,803
|
CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NC(C)(C)CO3)s1
|
C08962303_decoy
|
MK14
|
Decoy
| 0
| -8.68014
| -4.85
| -2.31
| -3.80436
| 161,383
|
CCOc1ccc(/[NH+]=c2\scc(-c3ccc(Cl)s3)n2CCc2ccc(S(N)(=O)=O)cc2)cc1
|
C20176322_decoy
|
MK14
|
Decoy
| 0
| -10.0537
| -3.99
| -4.04
| -3.954953
| 185,137
|
CC[C@H]1CCCC[C@@H]1n1nnnc1-c1cc(N)cc(N)c1
|
C49122199_decoy
|
WEE1
|
Decoy
| 0
| -7.60759
| -9.09
| -1.84
| -9.64041
| 115,578
|
CCCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(C)cc1)C2
|
C21229637_decoy
|
MK14
|
Decoy
| 0
| -6.57268
| -5.56
| -2.61
| -4.53428
| 172,740
|
CC[NH+](CC)c1ccc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1
|
C06418097_decoy
|
WEE1
|
Decoy
| 0
| -10.808
| -4.99
| -0.25
| -6.002194
| 113,440
|
CCOc1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)c1O
|
C03139440_decoy
|
MK14
|
Decoy
| 0
| -9.27494
| -5.32
| -3.1
| -4.159392
| 172,975
|
CC[C@H](NC(=O)COc1cc(C)ccc1C(N)=O)c1ccc(Cl)cc1
|
C21657618_decoy
|
MK14
|
Decoy
| 0
| -8.43966
| -6.75
| -2.29
| -7.146896
| 166,184
|
Cc1cc(Cl)cc2c1NC(=O)[C@@]21[NH2+][C@H](Cc2c[nH]c3ccccc23)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
|
C08790760_decoy
|
MK14
|
Decoy
| 0
| -6.81205
| -7.41
| -0.68
| -3.2832
| 159,275
|
O[C@@H]1CCC[C@@H]2CCC[C@@H]21
|
C43761527_decoy
|
MK14
|
Decoy
| 0
| -5.43362
| -4.53
| -3.77
| -1.319341
| 170,257
|
Cc1[nH+]ccn1CC1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3sccn23)CC1
|
C19715784_decoy
|
CXCR4
|
Decoy
| 0
| -9.31015
| -7.9
| -1.39
| -9.703312
| 85,241
|
COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ccccc3N2CC(=O)N2CCCC2)cc1
|
C07191837_decoy
|
MK14
|
Decoy
| 0
| -7.98914
| -5.03
| -0.65
| -3.74347
| 182,650
|
COc1ccc2c(c1)OC1(CC[NH+](C[C@@H](O)c3ccc(Cl)cc3)CC1)C[C@H]2O
|
C12329746_decoy
|
MK14
|
Decoy
| 0
| -8.85896
| -5.04
| -1.22
| -3.838666
| 171,876
|
CC[NH+]1CCN(c2nc(SCC(C)C)nc3sc(C)c(C)c23)CC1
|
C34758687_decoy
|
MK14
|
Decoy
| 0
| -7.64763
| -4.33
| -0.95
| -3.375684
| 161,091
|
COc1ccc(-c2csc(NC(=S)NC(=O)c3cc4ccccc4o3)n2)cc1Br
|
C09345498_decoy
|
WEE1
|
Decoy
| 0
| -10.5451
| -8.27
| -4.48
| -8.731034
| 115,249
|
Cc1ccc(O[C@H](C)CNC(=O)[C@@H]2CN(C(=O)c3csc4ccccc34)CC23CC[NH2+]CC3)cc1
|
C39666225_decoy
|
WEE1
|
Decoy
| 0
| -9.20966
| -8.66
| -2.03
| -13.600737
| 111,678
|
Cc1cc(C)c(-c2n[nH]c3c2[C@@H](c2ccc(Cl)cc2)N(CCCOC(C)C)C3=O)c(O)c1
|
C38704681_decoy
|
MK14
|
Decoy
| 0
| -6.34584
| -4.86
| -2.51
| -3.563878
| 178,460
|
CC(C)C[C@@H]1C(=O)O[C@@]2(C)CC(C)(C)NC(=S)N12
|
C04294174_decoy
|
MK14
|
Decoy
| 0
| -6.99686
| -3.64
| -0.91
| -2.532248
| 170,624
|
Cc1ccc(C)c(-n2ccnc2SCC(=O)Nc2cccc(S(=O)(=O)NC3=[NH+]CCC3)c2)c1
|
C09712555_decoy
|
MK14
|
Decoy
| 0
| -8.09337
| -8.08
| -2.64
| -6.970534
| 162,324
|
C[C@@H]1CCc2c(sc3nc(SCC(=O)Nc4ccc5c(c4)OCCCO5)nc(N)c23)C1
|
C23590743_decoy
|
WEE1
|
Decoy
| 0
| -9.87238
| -9.93
| -1.75
| -8.731974
| 114,473
|
CC(C)(O)[C@@H]1Oc2cc3occ(-c4ccc(O)cc4)c(=O)c3c(O)c2[C@H]1O
|
C36374959_decoy
|
MK14
|
Decoy
| 0
| -10.0932
| -5.19
| -0.63
| -3.970872
| 158,048
|
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c(Cl)c1
|
C16156189_decoy
|
MK14
|
Decoy
| 0
| -7.48926
| -4.95
| -2.96
| -3.669854
| 188,084
|
N#C/C(=C\c1ccccc1Cl)c1nc(-c2ccccc2O)cs1
|
C06846956_decoy
|
MK14
|
Decoy
| 0
| -8.69453
| -7.99
| 0.28
| -9.745749
| 173,431
|
O=CC1=c2cc(C(F)(F)F)ccc2=[NH+][C@H]1c1ccncc1
|
C38806023_decoy
|
MK14
|
Decoy
| 0
| -6.22303
| -7.39
| 0.33
| -6.681427
| 158,531
|
COC(=O)[C@@H]1[C@H](NC(C)=O)c2cc(N[C@H](C)CO)c[nH+]c2N1CCC1=c2ccccc2=[NH+]C1
|
C63994398_decoy
|
MK14
|
Decoy
| 0
| -8.36503
| -4.83
| -3.03
| -3.920512
| 163,565
|
C[C@H](CNC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O)[NH+]1CCc2sccc2C1
|
C31961980_decoy
|
MK14
|
Decoy
| 0
| -7.50533
| -6.08
| -1.81
| -4.918668
| 176,406
|
CN(C)c1ccc(NC(=O)[C@H]([C@@H]2CC=CCC2)N(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1
|
C08695752_decoy
|
MK14
|
Decoy
| 0
| -9.07987
| -6.24
| -4.5
| -5.797534
| 183,783
|
CCc1c(C)nn([C@@H](c2ccc(Br)s2)[C@@H](C)[NH3+])c1C
|
C43263496_decoy
|
MK14
|
Decoy
| 0
| -8.49477
| -3.27
| -1.25
| -3.253236
| 159,389
|
C[C@@H](NC(=O)[C@@H]1[C@H](c2cccc(NC(=O)c3ccccc3)c2)OC(=O)N1Cc1ccccc1)c1ccccc1
|
C36218529_decoy
|
WEE1
|
Decoy
| 0
| -8.31452
| -9.14
| -3.61
| -8.141937
| 116,234
|
CCC(=O)c1ccc(OC[C@@H](O)CSc2nc(N)c3c4c(sc3n2)CCCC4)cc1
|
C24210278_decoy
|
MK14
|
Decoy
| 0
| -10.6056
| -5.94
| -3.94
| -5.464681
| 168,855
|
Nc1nc(CSc2nnc(-c3nn(Cc4ccccc4)c(=O)c4ccccc34)o2)nc2ccccc12
|
C18255936_decoy
|
MK14
|
Decoy
| 0
| -6.58829
| -7.27
| -1.52
| -4.480864
| 163,333
|
O=C1c2ccccc2C(=O)N1c1cccc(-c2cs/c(=[NH+]/c3cccc4ccccc34)n2CCCO)c1
|
C17130659_decoy
|
MK14
|
Decoy
| 0
| -9.5344
| -6.14
| -2.33
| -5.325533
| 187,944
|
Cc1cc(C)n2c(n1)nc(=S)n2C[NH2+][C@@H](c1cccs1)C(C)(C)C
|
C57090962_decoy
|
MK14
|
Decoy
| 0
| -7.0056
| -3.98
| -1.78
| -2.966202
| 167,803
|
[NH3+]CC#Cc1ccccc1NS(=O)(=O)CC1CCCCC1
|
C49044160_decoy
|
MK14
|
Decoy
| 0
| -9.64085
| -6.87
| -1.55
| -7.324203
| 159,198
|
Cc1cc([C@@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3Cl)C3=C2C(=O)CCC3)c(C)s1
|
C02501741_decoy
|
WEE1
|
Decoy
| 0
| -7.09243
| -5.34
| -0.99
| -4.178275
| 113,256
|
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