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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
C[C@H](C(=O)NCCC1=CCCCC1)[NH+]1CCC(C(=O)Nc2ccccc2O)CC1
|
C15043349_decoy
|
MK14
|
Decoy
| 0
| -7.70409
| -5.87
| -1.39
| -4.139211
| 190,326
|
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCCc5c[nH]cn5)CC[C@@]4(C)[C@@H]3CC[C@@]21C
|
C16036757_decoy
|
WEE1
|
Decoy
| 0
| -9.83428
| -8.6
| -2.47
| -7.715205
| 111,371
|
Cn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
|
CHEMBL507613_active
|
WEE1
|
Active
| 1
| -7.79842
| -10.91
| 0.74
| -18.213421
| 110,887
|
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COC(=O)c2cc(Br)ccc2O)C1=O
|
C08883420_decoy
|
MK14
|
Decoy
| 0
| -6.29109
| -5.27
| -1.5
| -2.997196
| 191,259
|
Cc1ccc(C)c(N2C(SCc3ccc(Cl)c(Cl)c3)=N[C@H]3CS(=O)(=O)C[C@@H]32)c1
|
C32640806_decoy
|
MK14
|
Decoy
| 0
| -8.65245
| -4.17
| -3.26
| -4.289105
| 172,304
|
C#CCNC(=O)NC[C@@H](C1=c2ccccc2=[NH+]C1)[C@@H]1CC=CS1
|
C64185892_decoy
|
MK14
|
Decoy
| 0
| -8.38905
| -5.91
| -1.73
| -4.929775
| 168,119
|
Cc1ccc(CNc2cccc(C(=O)NC(C)C)c2)o1
|
C36995845_decoy
|
CXCR4
|
Decoy
| 0
| -6.84449
| -7.95
| -3.72
| -3.725324
| 83,447
|
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NNC(=O)c1ccc(Cl)cc1Cl)c1nc3cc4c(cc3nc12)OCO4
|
C33808853_decoy
|
WEE1
|
Decoy
| 0
| -9.3341
| -7.17
| -3.56
| -6.187211
| 114,843
|
S=c1oc(-c2ccccc2)cn1C[NH+]1C[C@H]2CC[C@@H]1C2
|
C48961434_decoy
|
MK14
|
Decoy
| 0
| -7.53376
| -7.25
| -0.74
| -10.164294
| 158,539
|
[H]/N=c1/c(=C/c2cc(C)n(-c3ccc([C@H](C)CC)cc3)c2C)c(=O)nc2s/c(=C/C(=O)N3CCCCC3)[nH]n1-2
|
C33705185_decoy
|
WEE1
|
Decoy
| 0
| -10.9089
| -7.69
| -2.07
| -7.065091
| 115,081
|
COc1cccc(C[NH+]2C[C@H](SC3[NH+]=c4ccccc4=[NH+]3)C[C@H]2C(=O)NC(C)C)c1
|
C64158160_decoy
|
CXCR4
|
Decoy
| 0
| -9.16558
| -8.54
| -2.52
| -8.176309
| 83,779
|
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2c1CC(C)(C)[NH2+]C2(C)C
|
C38850137_decoy
|
WEE1
|
Decoy
| 0
| -11.3064
| -9.9
| -1.75
| -10.29068
| 111,780
|
Cc1ccc2c(C)nc(Nc3nc(C)c(CCC(C)C)c(=O)[nH]3)nc2c1
|
C18266656_decoy
|
MK14
|
Decoy
| 0
| -6.78078
| -5.6
| -2.82
| -3.998976
| 165,753
|
CCOc1cc(/C=N/NC(N)=O)c(Br)c(Br)c1O
|
C13746998_decoy
|
MK14
|
Decoy
| 0
| -9.54526
| -4.16
| -1
| -4.458326
| 174,036
|
O=c1[nH]c(NNC(=S)NC2CCCCC2)nc2c1C1(CCCC1)Cc1ccccc1-2
|
C15962503_decoy
|
MK14
|
Decoy
| 0
| -9.199
| -5.91
| -3.93
| -4.86503
| 179,798
|
CC[NH+]1CCN([C@@H](C)C[NH2+]Cc2ccccc2OCC(=O)N(C)C)CC1
|
C67188414_decoy
|
CXCR4
|
Decoy
| 0
| -8.18528
| -7.72
| -1.29
| -8.909544
| 85,733
|
COc1cccc2c1NC(=O)/C2=N/NC(=O)[C@H](C)c1ccc(CC(C)C)cc1
|
C06952432_decoy
|
MK14
|
Decoy
| 0
| -5.83593
| -4.48
| -2.68
| -2.710767
| 165,760
|
Nc1c(C(=O)NCCCc2ccccc2)c2nc3ccccc3nc2n1CCC1=CCCCC1
|
C08836013_decoy
|
MK14
|
Decoy
| 0
| -7.30227
| -6.7
| -2.87
| -4.883713
| 168,825
|
Cc1cc(C)c2nc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@H]3c3ccccc3F)sc2c1
|
C02197251_decoy
|
MK14
|
Decoy
| 0
| -6.61989
| -5.82
| -3.17
| -3.500312
| 174,780
|
O=C(Nc1ccccc1F)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F
|
C05035409_decoy
|
MK14
|
Decoy
| 0
| -6.48262
| -5.18
| -4.07
| -3.060814
| 177,692
|
Cc1cccc([C@@H]2c3cccn3-c3sc4c(c3CN2C(=O)Nc2ccccc2C)CCCC4)c1
|
C15735552_decoy
|
MK14
|
Decoy
| 0
| -4.79458
| -4.87
| -2.2
| -2.692703
| 193,438
|
CCOC(=O)C1=C(COC(=O)c2ccc3c(c2)N=[NH+]C3)NC(=O)N[C@H]1c1ccc(Cl)cc1
|
C64201829_decoy
|
MK14
|
Decoy
| 0
| -7.71878
| -4.46
| -1.08
| -3.525506
| 165,369
|
C[C@H](NC(=O)Cc1c[nH]c2ccccc12)c1[nH]cc(-c2ccccc2)[nH+]1
|
C58281607_decoy
|
MK14
|
Decoy
| 0
| -7.72894
| -5.86
| -1.66
| -4.335929
| 167,618
|
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCCn3cc[nH+]c3)c2c1
|
C21325979_decoy
|
MK14
|
Decoy
| 0
| -5.95736
| -5.41
| -2.21
| -3.711345
| 162,915
|
C[C@H]1N=C(c2ccc(CCNC(=O)c3n[nH]c4ccccc34)s2)CS1
|
C64160149_decoy
|
MK14
|
Decoy
| 0
| -9.41094
| -4.71
| -1.45
| -4.417741
| 169,717
|
CC(C)CN(C(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
|
C09125995_decoy
|
MK14
|
Decoy
| 0
| -7.04735
| -4.94
| -2.48
| -4.123013
| 191,176
|
C[C@@H]1CCCC[NH+]1Cc1ccc(CNC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cc1
|
C46781171_decoy
|
MK14
|
Decoy
| 0
| -8.30555
| -5.99
| -1.69
| -5.021778
| 158,416
|
CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C
|
C04369738_decoy
|
MK14
|
Decoy
| 0
| -7.709
| -5.66
| -1.91
| -2.802687
| 159,422
|
CCC[NH+]1CCc2c(sc(NC(=O)c3cc(Br)ccc3Cl)c2C(N)=O)C1
|
C36629264_decoy
|
MK14
|
Decoy
| 0
| -10.0699
| -7.67
| -0.85
| -8.062045
| 192,640
|
Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2ccc(O)cc2)N3)c1
|
C13637119_decoy
|
MK14
|
Decoy
| 0
| -7.37849
| -6.06
| -1.21
| -3.703354
| 177,232
|
CC[C@H]1CCCC[NH+]1CC(=O)c1cc(C)n(CC)c1C
|
C35018578_decoy
|
MK14
|
Decoy
| 0
| -7.47711
| -4.14
| -1.75
| -3.402705
| 158,630
|
N#Cc1ccc(CNC(=O)[C@@H]2CN(C(=O)CCCc3ccccc3)CC23CC[NH2+]CC3)cc1
|
C39684910_decoy
|
MK14
|
Decoy
| 0
| -8.25403
| -6.65
| -2.84
| -5.764147
| 161,912
|
CCCC(=O)Nc1ccc(Cl)c2c1[C@H]1C=CC[C@H]1[C@H](c1ccc(O)c(OC)c1)N2
|
C14459383_decoy
|
MK14
|
Decoy
| 0
| -6.67326
| -7.94
| -2.2
| -4.19667
| 165,538
|
COC(=O)c1c(NC(=O)COc2ccccc2F)sc2c1CC(C)(C)[NH2+]C2(C)C
|
C38806145_decoy
|
MK14
|
Decoy
| 0
| -9.33133
| -5.01
| -2.31
| -4.275315
| 161,489
|
COC(=O)c1ccc([C@@H]2Nc3ccc(/C(C)=N/NC(=O)[C@H](OC)c4ccccc4)cc3[C@@H]3C=CC[C@@H]32)cc1
|
C08673002_decoy
|
WEE1
|
Decoy
| 0
| -9.16518
| -8.94
| -2.76
| -8.282709
| 116,342
|
CC[NH+](CC)[C@H](CNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N)c1ccc(C(C)(C)C)cc1
|
C40374104_decoy
|
MK14
|
Decoy
| 0
| -5.87408
| -6
| -5.32
| -4.149907
| 180,706
|
C[C@]12C(=O)N(Cc3ccccc3)CC(=O)N1C[C@H](c1ccc(Br)cc1)C1=c3ccccc3=[NH+][C@H]12
|
C63374905_decoy
|
MK14
|
Decoy
| 0
| -6.78537
| -7.15
| -3.64
| -4.290552
| 172,819
|
CCOc1cc(/C=N/NC(=O)[C@H](NC(=O)c2ccccc2Cl)C(C)C)cc(Cl)c1O
|
C10040994_decoy
|
MK14
|
Decoy
| 0
| -8.7974
| -5.01
| -2.86
| -5.416038
| 190,432
|
C[C@H](NC(=O)CN1CCN(Cc2cc(=O)n3ccsc3[nH+]2)CC1)c1ccc(-c2ccccc2)cc1
|
C22914041_decoy
|
WEE1
|
Decoy
| 0
| -10.6539
| -8.73
| -2.12
| -8.646374
| 112,093
|
CC1(C)CN2C(CS/C(=N\C3CCCCC3)NC3CCCCC3)=CSC2=N1
|
CHEMBL460491_active
|
CXCR4
|
Active
| 1
| -9.68586
| -7.52
| -3.41
| -3.911337
| 82,594
|
C[NH+](C)CCCNC(=O)[C@H]1CN(C(=O)CCC2CCCC2)CC12CC[NH2+]CC2
|
C39627298_decoy
|
CXCR4
|
Decoy
| 0
| -9.18471
| -7.75
| -1.18
| -10.303211
| 84,945
|
[NH3+][C@@H](CC1=c2ccccc2=[NH+]C1)[C@H]1N=N[C@@H](SCc2ccc(Cl)cc2)O1
|
C63761326_decoy
|
MK14
|
Decoy
| 0
| -7.69173
| -4.04
| -1.26
| -3.245489
| 157,863
|
CC(C)Cn1c(S[C@H](C)C(=O)/N=C2/NCCS2)nnc1[C@H](C)NC(=O)c1ccc(Cl)cc1
|
C39756132_decoy
|
MK14
|
Decoy
| 0
| -9.46667
| -5.46
| -3.03
| -5.727934
| 183,910
|
CCc1ccc(O[C@H](C)C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccc(OC)cc2OC)cc1
|
C38657178_decoy
|
MK14
|
Decoy
| 0
| -6.82309
| -3.68
| -4.99
| -3.396457
| 184,649
|
Clc1ccc2c(N[C@H]3CCCN(c4ncccn4)C3)cc[nH+]c2c1
|
C52426919_decoy
|
MK14
|
Decoy
| 0
| -8.07647
| -6.27
| -0.94
| -4.815051
| 165,999
|
CC[C@H](C)[NH+]1CCN([C@H](C[NH3+])c2ccc(C)cc2C)CC1
|
C55064865_decoy
|
CXCR4
|
Decoy
| 0
| -9.10784
| -8.12
| -0.82
| -12.475028
| 83,216
|
Cc1oc(C[NH+](C)Cc2ccc(Br)cc2)cc1C[NH3+]
|
C52371772_decoy
|
CXCR4
|
Decoy
| 0
| -7.94651
| -6.91
| -3.21
| -7.692807
| 83,411
|
Cc1ccc2c(CC(=O)OCc3cn4cc(Cl)ccc4n3)coc2c1
|
C06465751_decoy
|
MK14
|
Decoy
| 0
| -6.17328
| -3.79
| -0.07
| -2.766299
| 171,995
|
NC(=O)[C@@H]1CN(C(=O)COC(=O)c2ccc(-c3nc4ccccc4s3)s2)c2ccccc2O1
|
C29342590_decoy
|
MK14
|
Decoy
| 0
| -10.4841
| -8.29
| -2.19
| -6.92771
| 181,597
|
[O-]c1c([C@@H](c2ccccc2Cl)[NH+]2CCC(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12
|
C22851855_decoy
|
MK14
|
Decoy
| 0
| -7.63821
| -7.52
| -5.11
| -4.562037
| 184,893
|
COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@]4(O3)[C@H]2C(=O)N(C2CCCCC2)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1
|
C34859704_decoy
|
MK14
|
Decoy
| 0
| -8.63383
| -5.24
| -1.61
| -5.437095
| 181,938
|
Cc1ccc(C(=O)N[C@H](C(=O)N2CCCC[C@@H]2C)C2CCN(C(=S)Nc3ccc(F)cc3)CC2)cc1
|
C35749677_decoy
|
WEE1
|
Decoy
| 0
| -7.72716
| -9.28
| -3.1
| -7.411449
| 111,834
|
CC(C)CN(C(=O)CSc1nc2ccsc2c(=O)n1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
|
C26103923_decoy
|
MK14
|
Decoy
| 0
| -7.05438
| -5.6
| -2.28
| -4.762497
| 164,402
|
Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2c(C)nn(C)c2Cl)c(C)c1
|
C25043112_decoy
|
MK14
|
Decoy
| 0
| -5.75949
| -5.32
| -4.21
| -3.226012
| 183,286
|
O=C(/C=C/c1cccs1)NC(=S)NNC(=O)c1ccccc1I
|
C13979376_decoy
|
WEE1
|
Decoy
| 0
| -8.34991
| -6.29
| -1.37
| -7.720811
| 115,116
|
O=C(Nc1ccc(SC[C@H]2[NH+]=c3ccccc3=[NH+]C2=O)cc1)c1ccccc1
|
C63751694_decoy
|
CXCR4
|
Decoy
| 0
| -8.6304
| -8.73
| -2.61
| -6.698454
| 85,567
|
CCCCCNC(=O)c1cc(S(=O)(=O)Nc2cc(C)ccc2Br)ccc1Cl
|
C17322646_decoy
|
MK14
|
Decoy
| 0
| -8.71929
| -5.79
| -3.31
| -4.31715
| 178,243
|
CCCCc1[nH]c(Cl)c(CN2Cc3ccccc3O[C@H](C[NH+](C)C)C2)[nH+]1
|
C19502335_decoy
|
MK14
|
Decoy
| 0
| -8.1421
| -6.08
| -2.8
| -4.154281
| 160,949
|
COc1ccc(CCN[C@@H]2[NH+]=c3ccccc3=[NH+]/C2=N\S(=O)(=O)c2ccc(C)cc2C)cc1
|
C38979795_decoy
|
MK14
|
Decoy
| 0
| -5.17601
| -6.19
| -4.22
| -3.724401
| 167,190
|
CC1(C)C[C@@H]2C[C@@](C)(CN2c2cncc(/C(N)=[NH+]/N=C/c3ccc(Cl)cc3)n2)C1
|
C44551591_decoy
|
MK14
|
Decoy
| 0
| -9.37091
| -5.4
| -1.56
| -4.290198
| 174,507
|
Cc1ccc(/C=N/Nc2nnc(SCCC(=O)Nc3ccc(C)cc3)n2N)cc1
|
C20917835_decoy
|
MK14
|
Decoy
| 0
| -7.03673
| -5.61
| -1.88
| -3.753356
| 190,640
|
O=C(CC1CCCC1)Nc1cccc(N2CCC([NH2+]C[C@@H]3CCCN(c4ncccn4)C3)CC2)c1
|
C12206295_decoy
|
WEE1
|
Decoy
| 0
| -9.81155
| -7.7
| -2.45
| -8.777748
| 111,457
|
CC1=NN2[C@H](N[C@@H](c3ccccc3)[C@H]2CNC(=O)[C@H]2N=NC3=C2CCCC3)S1
|
C65217182_decoy
|
MK14
|
Decoy
| 0
| -7.7156
| -5.1
| -3.9
| -4.443778
| 191,715
|
C[C@@H](c1cccc(O)c1)N(C)C(=O)N[C@H](c1cccs1)C1CCCC1
|
C67624357_decoy
|
MK14
|
Decoy
| 0
| -8.62613
| -4.67
| -3.98
| -4.748859
| 169,321
|
Cc1ccc(F)c2c1N(C(=O)C(=O)N(C)[C@@H](C)c1cccs1)CCC2
|
C66997533_decoy
|
MK14
|
Decoy
| 0
| -6.01774
| -4.99
| -2.22
| -2.881867
| 174,221
|
CC(C)[NH2+]Cc1ccc(Br)cc1-n1ncc2ccccc21
|
C50526838_decoy
|
MK14
|
Decoy
| 0
| -6.57438
| -4.13
| -1.46
| -2.877574
| 165,956
|
CCCN(Cc1cccn1Cc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)o1)C(=O)CC(C)C
|
C16533925_decoy
|
MK14
|
Decoy
| 0
| -8.63182
| -5.81
| -3.65
| -5.614257
| 161,429
|
CCCCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2[C@@H]1c1ccc(Cl)cc1
|
C39911863_decoy
|
MK14
|
Decoy
| 0
| -6.14262
| -4.96
| -3.02
| -3.151071
| 186,453
|
CN(C)[C@@H](CNc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1[N+](=O)[O-])c1cccs1
|
C13211506_decoy
|
MK14
|
Decoy
| 0
| -8.42595
| -5.86
| -0.08
| -4.919593
| 186,499
|
[NH3+]C12C[C@H]3C[C@@H](C1)CC(c1cc(C(=O)[O-])c4ccccc4n1)(C3)C2
|
C04425154_decoy
|
MK14
|
Decoy
| 0
| -8.60663
| -5.81
| -1.63
| -3.775612
| 170,275
|
Cc1nc2ccccc2nc1CSc1nnc(-c2ccc(OC(F)F)cc2)n1N
|
C36807282_decoy
|
MK14
|
Decoy
| 0
| -7.13
| -7.88
| -1.94
| -5.244386
| 189,146
|
C[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CN(C(=O)C2(C)CCCCC2)CC12CC[NH2+]CC2
|
C39635885_decoy
|
MK14
|
Decoy
| 0
| -6.49499
| -5.25
| -3.85
| -2.989637
| 171,901
|
CCOC(=O)C1=C(CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(Cl)cc2)NC(=O)NC1
|
C32570193_decoy
|
MK14
|
Decoy
| 0
| -6.21504
| -5.04
| -2.05
| -3.403252
| 183,495
|
O=S(=O)(c1ccc(Cl)cc1)c1nnn2c1nc(NC1CC1)c1sccc12
|
C67263385_decoy
|
MK14
|
Decoy
| 0
| -7.99259
| -5.25
| -1.01
| -4.761232
| 184,421
|
[H]/N=C1/N=C(SCC(=O)Nc2ccccc2)[C@H](C#N)C2(CCCCC2)[C@H]1c1nc(-c2ccccc2)cs1
|
C49573693_decoy
|
MK14
|
Decoy
| 0
| -8.76047
| -5.32
| -2.15
| -3.881057
| 175,967
|
COc1cccc(N2C(=O)c3cc(Br)ccc3N[C@H]2c2cccs2)c1
|
C27489346_decoy
|
MK14
|
Decoy
| 0
| -7.92493
| -6.02
| -1.84
| -3.480417
| 177,209
|
COc1cc(-c2nc3c(c(NN)n2)CCCC3)ccc1O
|
C51168953_decoy
|
WEE1
|
Decoy
| 0
| -9.19127
| -8.58
| -1.23
| -7.942088
| 112,744
|
C[C@H](c1cccc(NC(=O)c2ccccc2)c1)[NH+](C)CC(=O)N1CCC(C(=O)Nc2ccccc2)CC1
|
C11345015_decoy
|
WEE1
|
Decoy
| 0
| -7.41129
| -8.68
| -4.82
| -5.926952
| 111,759
|
CC1=C(C#N)[C@@H](n2c(C)cc(/C=C(\C#N)C3[NH+]=c4ccccc4=[NH+]3)c2C)O[C@@H]1C
|
C39370766_decoy
|
CXCR4
|
Decoy
| 0
| -8.68128
| -8.75
| -4.57
| -3.517715
| 83,601
|
Cc1ccc(NC(=O)c2cc3ccc(O)cc3o/c2=[NH+]\c2ccc(C)cc2C)nc1
|
C67294253_decoy
|
MK14
|
Decoy
| 0
| -9.15171
| -5.58
| -2.07
| -4.223624
| 171,967
|
CCCCCn1c(S[C@H](C)C(=O)NC(N)=O)nc2sc3c(c2c1=O)CCC3
|
C03402535_decoy
|
MK14
|
Decoy
| 0
| -8.3412
| -4.76
| -2.04
| -4.354145
| 173,873
|
O=S(=O)(c1cccs1)N1CCC[C@@H](CCl)C1
|
C19783383_decoy
|
MK14
|
Decoy
| 0
| -8.58102
| -4.96
| -6.07
| -3.860901
| 171,386
|
CC(C)[C@H]1CC[C@@H]([NH3+])[C@H](N2CCN(CC[NH+](C)C)CC2)C1
|
C61643804_decoy
|
CXCR4
|
Decoy
| 0
| -8.1933
| -6.97
| -1.52
| -3.505067
| 83,117
|
CC(C)C(=O)NC(=S)NNC(=O)COc1ccc(C(C)(C)C)cc1Br
|
C13983803_decoy
|
MK14
|
Decoy
| 0
| -7.17358
| -5.97
| -3.12
| -4.088235
| 178,533
|
CC1=C[C@@H]([C@H]2N=N[C@H](SCC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)N2N)N=N1
|
C38984760_decoy
|
WEE1
|
Decoy
| 0
| -9.95488
| -9.13
| -2.6
| -7.216967
| 115,789
|
Cc1cc2oc(=O)cc(C[NH+](C)[C@H](C)c3ccc(S(N)(=O)=O)cc3)c2cc1Cl
|
C32542341_decoy
|
MK14
|
Decoy
| 0
| -6.48949
| -6.05
| -3.02
| -3.543994
| 174,494
|
CC(=O)Nc1sc2c(c1[C@@H](c1ccccn1)[NH+]1CCC(Cc3ccccc3)CC1)CCCC2
|
C34966943_decoy
|
MK14
|
Decoy
| 0
| -9.45024
| -5.14
| -2.17
| -4.341316
| 166,945
|
C[C@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CN(C(=O)c2ccc(-c3ccccc3F)o2)CC12CC[NH2+]CC2
|
C39688733_decoy
|
MK14
|
Decoy
| 0
| -8.25246
| -5.01
| -1.51
| -3.762576
| 160,812
|
CC[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc(OC(=O)c4cccs4)cc2)N3)C1
|
C15947160_decoy
|
MK14
|
Decoy
| 0
| -8.90519
| -5.64
| -0.44
| -4.457663
| 171,062
|
CCCCn1c(N)c(N(CCOC)C(=O)[C@H]2CC(=O)N(c3ccccc3[C@H](C)CC)C2)c(=O)[nH]c1=O
|
C12881894_decoy
|
MK14
|
Decoy
| 0
| -6.74875
| -5.21
| -2.84
| -3.750206
| 164,380
|
Cc1ccc([C@H](C)NC(=O)C2CC[NH+](Cc3nc(-c4cccc(Br)c4)no3)CC2)cc1
|
C30978802_decoy
|
WEE1
|
Decoy
| 0
| -9.5601
| -8.19
| -1.87
| -8.111734
| 111,621
|
O=C(NCC[C@H]1C=c2ccccc2=[NH+]1)/C(=C/c1cccnc1)NC(=O)c1ccccc1
|
C63514519_decoy
|
WEE1
|
Decoy
| 0
| -7.5407
| -9.35
| -3.14
| -8.031485
| 113,044
|
COc1cc(OC)c(OC)cc1/C=C1/Oc2c(C[NH+]3C[C@H](C)C[C@H](C)C3)c(O)cc(C)c2C1=O
|
C41583624_decoy
|
MK14
|
Decoy
| 0
| -10.1758
| -6.48
| -0.94
| -5.960937
| 192,456
|
CN(CCC1=NO[C@@H]([C@H]2C=c3cc(Cl)ccc3=[NH+]2)N1)C(=O)c1cc(F)ccc1F
|
C65183084_decoy
|
MK14
|
Decoy
| 0
| -6.48046
| -5.41
| -1.53
| -3.274421
| 190,621
|
CCCCNC(=O)N1CC[NH+](CCn2c(OCC)nc3sc4c(c3c2=O)CCCC4)CC1
|
C28558337_decoy
|
MK14
|
Decoy
| 0
| -9.48342
| -7.86
| -4.19
| -10.997112
| 183,443
|
CCCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccs4)ccc32)cc1
|
C38650793_decoy
|
MK14
|
Decoy
| 0
| -7.03231
| -5.72
| -2.16
| -4.694234
| 168,959
|
COc1ccc(-c2nc3c(s2)C[NH+]([C@@H](C(=O)[O-])c2c[nH]c4cc(NC(C)=O)ccc24)CC3)cc1
|
C31812978_decoy
|
MK14
|
Decoy
| 0
| -9.70477
| -7.41
| -1.54
| -6.021477
| 186,690
|
CC(C)CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1
|
C04843246_decoy
|
CXCR4
|
Decoy
| 0
| -6.19357
| -8.13
| -2.28
| -6.936774
| 83,437
|
C[NH+](C)C(C)(C)C[NH2+]C[C@@H](O)c1cccc(Br)c1
|
C43411401_decoy
|
CXCR4
|
Decoy
| 0
| -7.97414
| -6.01
| -1.85
| -7.563579
| 83,068
|
O=S(=O)(NCCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(Cl)cc1)c1cccc2ccccc12
|
C35000312_decoy
|
MK14
|
Decoy
| 0
| -6.65863
| -4.06
| -2.1
| -3.016774
| 179,305
|
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