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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1nonc1CN(C)C(=O)C[C@@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1
|
C14957641_decoy
|
MK14
|
Decoy
| 0
| -6.35139
| -6.76
| -3.69
| -4.078344
| 187,164
|
CCc1ccc(C2=N[C@@H](c3ccc(Cl)cc3Cl)[NH2+][C@@H](c3cc(Cl)ccc3O)C2)cc1
|
C09542811_decoy
|
MK14
|
Decoy
| 0
| -8.13502
| -5.19
| -2.64
| -3.547502
| 170,936
|
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/Nc2nc3ccccc3[nH]2)cc1
|
C59417086_decoy
|
MK14
|
Decoy
| 0
| -7.66368
| -4.91
| -2.01
| -3.5664
| 189,167
|
C[C@H](c1nnc(SCC(=O)Nc2sccc2C#N)n1-c1ccc(Cl)cc1)[NH+]1CCCCC1
|
C09671022_decoy
|
MK14
|
Decoy
| 0
| -8.90234
| -6.15
| -4.98
| -5.313384
| 163,727
|
CS(=O)(=O)N1CCC[C@@H](NC(=O)NCCC[NH2+]C2CCCCC2)C1
|
C67625565_decoy
|
WEE1
|
Decoy
| 0
| -8.24923
| -7.56
| -1.73
| -10.249744
| 117,053
|
C[C@@H]1CCCC[C@H]1NC(=O)C[NH+]1CCC(C(=O)NCCc2cccs2)CC1
|
C63301809_decoy
|
MK14
|
Decoy
| 0
| -8.21782
| -4.59
| -3.61
| -3.198487
| 169,555
|
CC1(C)CC/C(=C/c2ccc(Cl)cc2)C[C@]1(O)Cn1cc[nH+]c1
|
C39422347_decoy
|
MK14
|
Decoy
| 0
| -8.53752
| -3.94
| -1.96
| -3.21465
| 165,948
|
Cc1ccccc1[C@H](c1ccccc1)[C@H]1NCCc2cc(O)c(O)cc21
|
C33311135_decoy
|
MK14
|
Decoy
| 0
| -9.48424
| -5.2
| -1.94
| -4.614443
| 165,886
|
C[NH+]1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cs2)N3)C1
|
C05557920_decoy
|
MK14
|
Decoy
| 0
| -9.82302
| -7.73
| -1
| -12.666032
| 168,074
|
COc1ccccc1C[C@@H](C)NC(=O)[C@@H]1CN(C(=O)COc2cccc(Cl)c2)CC12CC[NH2+]CC2
|
C39686595_decoy
|
MK14
|
Decoy
| 0
| -8.82591
| -5.13
| -3.44
| -5.105078
| 162,312
|
CCCCc1nc2sc3c(SCC(=O)Nc4ccc(Cl)cc4Cl)ncnc3c2c2c1CCC2
|
C02326709_decoy
|
MK14
|
Decoy
| 0
| -10.7419
| -5.55
| -2.26
| -4.850824
| 175,724
|
Cc1ccc([C@H](CNC(=O)c2n[nH]c3c2CCCC3)N2CC[NH+](C)CC2)cc1
|
C62362481_decoy
|
MK14
|
Decoy
| 0
| -8.42779
| -5.63
| -1.98
| -4.953183
| 191,063
|
C[C@@H]1C[C@@H](NC(=O)Nc2ccc(Br)cc2)CC(C)(C)C1
|
C30835595_decoy
|
WEE1
|
Decoy
| 0
| -6.92092
| -4.2
| -1.93
| -3.806596
| 114,722
|
Cc1ccc([C@H]2SCC(=O)N2c2c(C)n(C)n(-c3ccccc3)c2=O)cc1
|
C17198128_decoy
|
MK14
|
Decoy
| 0
| -7.69186
| -5.58
| -2.72
| -4.279963
| 192,083
|
O=S(=O)(c1ccccc1)N1CC[NH+](CC/[NH+]=c2\cc(O)oc3ccccc23)CC1
|
C22472613_decoy
|
CXCR4
|
Decoy
| 0
| -8.70528
| -9.81
| -1.61
| -10.663486
| 84,042
|
COc1ccc2c(c1)=C1CCN[C@H](c3ccc(OC)c(COc4ccc(C(=O)OCC(C)C)cc4)c3)[C@@H]1[NH+]=2
|
C63540962_decoy
|
MK14
|
Decoy
| 0
| -8.03482
| -5.34
| -1.11
| -5.180555
| 175,816
|
O=c1ccc2ccc(OS(=O)(=O)c3ccccc3Br)cc2o1
|
C23862183_decoy
|
MK14
|
Decoy
| 0
| -8.10351
| -8.17
| -1.99
| -8.003819
| 191,405
|
Cc1ccc(-c2nc(Cn3cc(C(N)=O)c(-c4ccccc4)n3)cs2)o1
|
C66081465_decoy
|
MK14
|
Decoy
| 0
| -7.58778
| -5.02
| -3.19
| -3.744395
| 166,312
|
C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(F)c(F)c1F
|
C06260462_decoy
|
MK14
|
Decoy
| 0
| -9.10719
| -5.77
| -3.02
| -5.312736
| 169,023
|
COc1ccc2c(c1)=[NH+]C(=O)[C@H]([C@@H]1N=C3C=C(C)C=CN3[C@H]1[NH2+]Cc1ccccc1)C=2
|
C39980718_decoy
|
MK14
|
Decoy
| 0
| -6.23085
| -5.62
| -1.69
| -4.2696
| 162,099
|
CC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)C(=O)NNC(=O)c1sc(-c2ccccc2)nc1C
|
C63806829_decoy
|
MK14
|
Decoy
| 0
| -8.57516
| -4.25
| -2.68
| -3.756531
| 190,361
|
COc1ccc(C[NH+](C)[C@@H](C)c2nc(N)c3c(C)c(C)sc3n2)cc1
|
C10825346_decoy
|
MK14
|
Decoy
| 0
| -5.80646
| -7.66
| -2.59
| -3.789358
| 176,776
|
Cc1ccc2cc([C@@H](c3nnnn3C3CCCCC3)[NH+]3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1C
|
C06442264_decoy
|
MK14
|
Decoy
| 0
| -6.87077
| -6.25
| -1.9
| -3.59994
| 170,731
|
C[C@@H]([NH3+])[C@H](Oc1cccc2cccnc12)c1cc(Br)cs1
|
C43289491_decoy
|
MK14
|
Decoy
| 0
| -5.47243
| -4.79
| -3.24
| -2.725317
| 159,393
|
O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccccc1Br)Nc1ccccc1N2
|
C20884560_decoy
|
MK14
|
Decoy
| 0
| -6.60279
| -6.03
| -1.3
| -2.901334
| 170,802
|
CN([C@@H]1CCSC1)[C@@H](C[NH3+])c1cc(Br)c2c(c1)OCO2
|
C37174550_decoy
|
MK14
|
Decoy
| 0
| -9.45294
| -4.18
| -2.56
| -4.539583
| 168,085
|
O=c1[nH]c2cc([C@H]3N[C@H](c4cccc(C(F)(F)F)c4)NO3)ccc2c(=O)n1Cc1ccccc1F
|
C64870907_decoy
|
MK14
|
Decoy
| 0
| -6.6615
| -6.15
| -2.53
| -3.621298
| 177,820
|
CC(C)c1ccc(C[C@H]2S/C(=C(/C#N)C(=O)NCc3ccccc3)N(c3ccc(C(C)C)cc3)C2=O)cc1
|
C39896074_decoy
|
MK14
|
Decoy
| 0
| -6.21994
| -5.57
| -5
| -4.43414
| 175,761
|
C=CCN1C(=O)N[C@@H](c2ccccc2C)C(C(=O)OCC)=C1CN1CCN(C(=O)NC(C)(C)C)CC1
|
C36027624_decoy
|
MK14
|
Decoy
| 0
| -6.61909
| -5.9
| -4.66
| -3.903907
| 183,299
|
Cc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cc(Cl)c(Cl)cc3Cl)n2N)cc1
|
C28387870_decoy
|
WEE1
|
Decoy
| 0
| -9.43528
| -8.81
| -3.88
| -10.664834
| 114,275
|
Oc1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1
|
C04226216_decoy
|
MK14
|
Decoy
| 0
| -5.77493
| -4.46
| -2.44
| -2.734484
| 187,425
|
C[C@H](Oc1ccc(Br)cc1)C(=O)NC1C2CC3CC(C2)CC1C3
|
C24092348_decoy
|
MK14
|
Decoy
| 0
| -6.40176
| -6.09
| -2.12
| -3.593442
| 159,958
|
CCCn1cc[nH+]c1[C@H](N)c1cc(Cl)ccc1OC
|
C41109953_decoy
|
CXCR4
|
Decoy
| 0
| -7.44165
| -6.91
| -0.62
| -9.284534
| 85,404
|
CC(C)[NH2+]Cc1ccc(C[NH+](C)Cc2ccccc2Br)o1
|
C52541225_decoy
|
CXCR4
|
Decoy
| 0
| -8.08631
| -7.13
| -2.53
| -3.467481
| 83,814
|
COc1ccccc1-n1c([O-])c([C@H]2c3[nH]c4ccccc4c3CC[NH+]2C)c(=O)[nH]c1=O
|
C20756046_decoy
|
MK14
|
Decoy
| 0
| -6.02855
| -5.67
| -1.7
| -3.004633
| 162,950
|
COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Cl)cc4C)ccc32)c(OC)c1
|
C38657130_decoy
|
MK14
|
Decoy
| 0
| -7.2936
| -5.4
| -2.31
| -4.698564
| 184,442
|
CCCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2OCCC)C(C#N)=C(N)O3)cc1
|
C09329333_decoy
|
MK14
|
Decoy
| 0
| -5.64721
| -4.56
| -0.93
| -3.05096
| 190,463
|
COc1ccc(O[C@H](C)CNC(=O)[C@@H]2CN(C(=O)c3ccc(-c4ccccc4)o3)CC23CC[NH2+]CC3)cc1
|
C39665817_decoy
|
WEE1
|
Decoy
| 0
| -7.87943
| -8.98
| -1.65
| -7.230532
| 111,233
|
CC[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccs3)[C@@H]2C1
|
C13479774_decoy
|
WEE1
|
Decoy
| 0
| -5.91121
| -4.8
| 0.25
| -3.012061
| 114,666
|
C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)c(OCC)c2)c2c(O)n[nH]c2C[C@]1(C)O
|
C04908858_decoy
|
MK14
|
Decoy
| 0
| -6.93492
| -5.07
| -1.62
| -3.9709
| 163,578
|
CCC[NH2+]Cc1cn(C[C@H](Cc2ccccc2)S(=O)(=O)c2ccccc2)c2ccc(C(=O)OC)cc12
|
C39491165_decoy
|
MK14
|
Decoy
| 0
| -7.26573
| -5.36
| -4.32
| -3.959016
| 167,309
|
Cc1cc(S(=O)(=O)N2CCCCCCC2)cc(N)c1C
|
C21050860_decoy
|
WEE1
|
Decoy
| 0
| -6.31781
| -7.45
| -3.48
| -6.490516
| 114,616
|
Cc1cc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+](Cc3cccnc3)Cc3ccco3)c(=O)[nH]c2cc1C
|
C12833910_decoy
|
MK14
|
Decoy
| 0
| -8.12358
| -7.71
| -3.45
| -4.803241
| 162,835
|
Cc1cc(C)c2c(C)c(C(=O)Oc3ccc4c(c3)OC(N)=C(C#N)[C@H]4c3ccc(C(C)(C)C)cc3)oc2c1
|
C40530279_decoy
|
MK14
|
Decoy
| 0
| -7.48022
| -6.62
| -2.19
| -3.931122
| 187,713
|
O=C([C@@H]1C=C(C2CC2)N=N1)N1CCC[C@]2(C1)Nc1ccccc1N/C2=[NH+]\C1CCCC1
|
C65260010_decoy
|
MK14
|
Decoy
| 0
| -6.12445
| -5.11
| -3.05
| -3.828463
| 168,466
|
O=C(N[C@@H](C(=O)N1CCCCC1)C12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1
|
C05043466_decoy
|
MK14
|
Decoy
| 0
| -7.01067
| -5.2
| -0.88
| -4.104998
| 185,428
|
CN(C(=O)CS/C(N)=[NH+]/C(C)(C)C)C1(C#N)CCCCC1
|
C29500327_decoy
|
MK14
|
Decoy
| 0
| -7.66967
| -3.73
| -3.42
| -2.674012
| 158,674
|
CC1=NN(c2ccc(I)cc2)C(=O)/C1=C\Nc1ccc([N+](=O)[O-])cc1O
|
C16160788_decoy
|
MK14
|
Decoy
| 0
| -7.3777
| -5.25
| -1.09
| -3.826937
| 163,011
|
COc1ccccc1C(=O)N1C[C@H](C(=O)N[C@H](C)Cc2ccc(F)cc2)C2(CC[NH2+]CC2)C1
|
C39688453_decoy
|
WEE1
|
Decoy
| 0
| -8.27352
| -9.23
| -2.47
| -9.929442
| 112,191
|
Cn1c(-c2ccc[nH]c2=O)nc2cc(Cl)c(Cl)cc21
|
C01386105_decoy
|
MK14
|
Decoy
| 0
| -7.39079
| -4.61
| -0.11
| -2.62035
| 163,706
|
C=CCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2[C@@H]1c1ccc(OCCC(C)C)c(OC)c1
|
C39912106_decoy
|
MK14
|
Decoy
| 0
| -6.44088
| -5.62
| -3.78
| -3.787955
| 162,553
|
Nn1cc(-c2ccccc2)nc1SCC(=O)NCC1CCCCC1
|
C03437407_decoy
|
MK14
|
Decoy
| 0
| -7.67691
| -5.18
| -1.41
| -3.850921
| 190,483
|
O=C(CSc1nc2cc(C(=O)[O-])ccc2c(=O)n1-c1ccc(F)cc1)Nc1ccc(F)cc1F
|
C13266507_decoy
|
WEE1
|
Decoy
| 0
| -6.93737
| -9.67
| -1.57
| -8.607461
| 116,764
|
COc1cc([C@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@H]23)cc(Br)c1OC
|
C59267059_decoy
|
MK14
|
Decoy
| 0
| -6.46315
| -4.72
| -2.48
| -3.052523
| 189,919
|
O=C(CCSc1n[nH]c(N/N=C/c2ccc(O)cc2)n1)Nc1ccc(Cl)cc1Cl
|
C21078176_decoy
|
MK14
|
Decoy
| 0
| -9.97894
| -7.21
| -1.49
| -6.127558
| 184,083
|
Nc1cc(-c2nc(-c3cccs3)no2)cc(C(F)(F)F)c1
|
C40764809_decoy
|
MK14
|
Decoy
| 0
| -6.9148
| -6.18
| -1
| -3.684991
| 184,199
|
C/C(=N/NC(=O)[C@H](C)Sc1nc2ccccc2s1)c1ccc(O)cc1
|
C13321848_decoy
|
MK14
|
Decoy
| 0
| -8.68402
| -5.49
| -1.8
| -5.01043
| 169,585
|
Cc1ccc(S(=O)(=O)c2c(N)n(C[C@H]3CCCO3)c3nc4ccccc4nc23)cc1C
|
C02431986_decoy
|
WEE1
|
Decoy
| 0
| -8.51489
| -8.39
| -1.75
| -7.568763
| 113,105
|
O=C(COc1ccccc1)NNC(=S)NC(=O)c1sc2ccccc2c1Cl
|
C12502476_decoy
|
MK14
|
Decoy
| 0
| -9.3228
| -5.57
| -3.82
| -5.137509
| 178,583
|
CC(C)([NH3+])C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CSc1ccccc12
|
C13687619_decoy
|
MK14
|
Decoy
| 0
| -6.17751
| -5.48
| -2.06
| -3.978838
| 160,132
|
Oc1ccc([C@@H]2Nc3ccc(OCCC4CCCCC4)cc3[C@@H]3C=CC[C@H]32)cc1
|
C20680183_decoy
|
MK14
|
Decoy
| 0
| -9.64797
| -6.71
| -2.05
| -4.677331
| 166,093
|
Cc1ccc(NC(=O)/N=C2/N=[NH+][C@H](c3ccccc3SCc3ccc(F)cc3)S2)cc1C
|
C39037457_decoy
|
WEE1
|
Decoy
| 0
| -8.85322
| -6
| -1.99
| -5.719186
| 116,873
|
CC[C@@H](C)/[NH+]=C(\N)SCC(=O)N1C[C@@H](C)C[C@H](C)C1
|
C42634341_decoy
|
CXCR4
|
Decoy
| 0
| -7.6225
| -6.17
| -3.18
| -3.239463
| 85,407
|
Cc1ccc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)cc1
|
C00882852_decoy
|
MK14
|
Decoy
| 0
| -6.94171
| -8.37
| -1.61
| -9.357554
| 185,672
|
COc1cc([C@H]2C3=C(CCCC3=O)Nc3ccc4ncccc4c32)ccc1OC(=O)c1ccc(C)cc1
|
C01080246_decoy
|
MK14
|
Decoy
| 0
| -6.58917
| -5.83
| -3.37
| -3.934847
| 184,530
|
CCCN(CCC)C(=O)COc1ccc(-c2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C)C4)cc1OC
|
C65002494_decoy
|
MK14
|
Decoy
| 0
| -9.57173
| -6.03
| -3.79
| -5.670406
| 166,370
|
CCCCCc1cccc(O)c1C1=N[C@@H]([C@@H]2SC[C@@H]([C@@H](O)C(C)(C)C(=O)[O-])[NH+]2C)CS1
|
C14415509_decoy
|
MK14
|
Decoy
| 0
| -9.32561
| -4.15
| -2.89
| -4.061077
| 160,743
|
CCn1c2ccccc2c2cc(/C=N/NC(=O)c3ccccc3NS(=O)(=O)c3cccs3)ccc21
|
C06142010_decoy
|
MK14
|
Decoy
| 0
| -10.6958
| -7.49
| -3.4
| -6.612417
| 187,076
|
C[C@@H](CCCC(C)(C)O)NC(=O)[C@H]1CN(C(=O)Cc2ccc(Cl)cc2)CC12CC[NH2+]CC2
|
C39631548_decoy
|
MK14
|
Decoy
| 0
| -9.14602
| -4.94
| -3.84
| -3.725106
| 174,394
|
N#Cc1sc2c(c1O)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1
|
C01635173_decoy
|
MK14
|
Decoy
| 0
| -4.30522
| -5.2
| -0.94
| -2.306769
| 174,144
|
CCOCN(C(=O)CS[C@H]1[NH+]=c2ccc(C)cc2=[NH+]1)c1c(C)cccc1CC
|
C63576336_decoy
|
CXCR4
|
Decoy
| 0
| -9.41355
| -8.34
| -3.01
| -9.176045
| 83,526
|
Nc1c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)c(=O)[nH]c(=O)n1C1CC1
|
C16221281_decoy
|
MK14
|
Decoy
| 0
| -9.11481
| -8.23
| -1.73
| -4.745813
| 180,087
|
CCc1ccccc1NC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc2c1CC[C@H](C(C)(C)C)C2
|
C39431491_decoy
|
MK14
|
Decoy
| 0
| -5.67916
| -5.3
| -4.24
| -3.256863
| 180,602
|
COc1cccc([C@H]2Oc3ccccc3C3=C2[C@H](c2ccc(C)cc2)n2nnnc2N3)c1OC
|
C28054232_decoy
|
MK14
|
Decoy
| 0
| -6.62983
| -4.82
| -3.76
| -3.142887
| 175,399
|
C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N(Cc1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C45632295_decoy
|
MK14
|
Decoy
| 0
| -5.61543
| -5.16
| -1.63
| -3.067822
| 182,112
|
[NH3+][C@@H](Cc1ccc(O)cc1)c1nc2ccccc2n1Cc1ccc2ccccc2c1
|
C43255002_decoy
|
MK14
|
Decoy
| 0
| -6.32315
| -6.06
| -0.98
| -3.450039
| 159,492
|
CCCc1ccc(O[C@H]2C(c3ccc(O)c(C)c3O)=NN=C2C(F)(F)F)cc1
|
C39550860_decoy
|
MK14
|
Decoy
| 0
| -7.71183
| -4.79
| -3.12
| -3.850589
| 186,449
|
O=C(c1ccc(Cl)cc1)[C@@H]1C[NH+](Cc2ccco2)CC[C@@]1(O)c1ccc(Cl)cc1
|
C01463289_decoy
|
MK14
|
Decoy
| 0
| -6.13776
| -5.28
| -1.98
| -3.124589
| 172,122
|
Cc1c(-c2c(C#N)cnn2-c2ccc([N+](=O)[O-])cc2)sc2ccc(Cl)cc12
|
C01040605_decoy
|
MK14
|
Decoy
| 0
| -5.62551
| -5.29
| -0.24
| -2.823912
| 193,223
|
COc1ccccc1[C@@H]1C[NH+](CCNC(=O)c2cnc3ccccn3c2=O)Cc2ccccc2O1
|
C14957341_decoy
|
MK14
|
Decoy
| 0
| -8.33649
| -5.03
| -4.48
| -4.509253
| 183,139
|
Cc1ccc2ccccc2c1NS(=O)(=O)c1ccccc1
|
C00397785_decoy
|
MK14
|
Decoy
| 0
| -6.98917
| -5.58
| -2.03
| -3.92704
| 185,828
|
CC(C)=C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(-c2ccccc2)cc1
|
C05187249_decoy
|
MK14
|
Decoy
| 0
| -7.33487
| -4.2
| -1.33
| -3.952762
| 180,426
|
Cc1c(O)c(C[NH+](C)C)cc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc12
|
C01162331_decoy
|
MK14
|
Decoy
| 0
| -7.11175
| -4.81
| -3.04
| -3.869715
| 192,322
|
Cc1ccc(-n2c(C)cc([C@@H]3NC(N)=Nc4nc5ccccc5n43)c2C)c(C)c1
|
C13124387_decoy
|
WEE1
|
Decoy
| 0
| -8.46117
| -5.97
| -1.46
| -4.746061
| 114,446
|
Cc1ccc(N2CC[NH+](Cc3cc(=O)[nH]c(N4CCN(C(=O)Cc5cccs5)CC4)n3)CC2)cc1
|
C35926752_decoy
|
MK14
|
Decoy
| 0
| -8.9298
| -5.58
| -3.67
| -4.194188
| 191,905
|
CC[C@H](C)[NH+]1CCN(CC[NH2+][C@H]2CCS(=O)(=O)C2)CC1
|
C55075380_decoy
|
CXCR4
|
Decoy
| 0
| -8.0139
| -6.83
| -1.29
| -7.405524
| 84,774
|
CCCC[C@H](C)C(=O)N1C[C@H](C(=O)NCCc2ccccc2Br)C2(CC[NH2+]CC2)C1
|
C39683742_decoy
|
MK14
|
Decoy
| 0
| -6.43608
| -7.36
| -3.23
| -5.403535
| 190,103
|
Cc1cccc(C)c1NC(=O)/C(CC(=O)C[C@@H](c1ccccc1)c1c([O-])oc2ccccc2c1=O)=N\O
|
C17216775_decoy
|
MK14
|
Decoy
| 0
| -6.31757
| -5.91
| -2.27
| -4.528416
| 186,597
|
Cc1ccc(N(CC(=O)N/N=C/c2cc(C)n(-c3ccccc3)c2C)S(=O)(=O)c2ccccc2)cc1
|
C06245073_decoy
|
MK14
|
Decoy
| 0
| -7.95355
| -7.61
| -2.67
| -5.149504
| 189,782
|
CC(C)[C@@H]1[NH2+]C2(CCN(C(=O)C3CCCC3)CC2)N([C@H](C)CCc2ccccc2)C1=O
|
C36020156_decoy
|
MK14
|
Decoy
| 0
| -6.65345
| -5.38
| -1.21
| -3.447067
| 188,859
|
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Br)c(O)c(Br)c1
|
C28465430_decoy
|
MK14
|
Decoy
| 0
| -7.5048
| -4.15
| -1.75
| -3.296939
| 177,306
|
CCOC(=O)[C@@H]1[NH+]=c2ccc(OCC)cc2=C1NC(=O)CN1CC[NH+](C2CCCCC2)CC1
|
C38688941_decoy
|
MK14
|
Decoy
| 0
| -8.23587
| -6.92
| -2.68
| -3.880392
| 167,379
|
Clc1ccc([C@H]2[NH+]=c3ccc(/N=C/c4ccccc4)cc3=[NH+]2)c(Cl)c1
|
C39709907_decoy
|
CXCR4
|
Decoy
| 0
| -9.66626
| -7.82
| -1.74
| -7.583529
| 84,154
|
CC(C)[NH+](CCn1ccc2c1CC(C)(C)C[C@@H]2[NH3+])C(C)C
|
C41727930_decoy
|
CXCR4
|
Decoy
| 0
| -7.23207
| -6.76
| -2.58
| -6.609102
| 83,187
|
Nc1c(Nc2nc3ccccc3s2)ncnc1N(Cc1ccccc1)Cc1ccccc1
|
C40709519_decoy
|
MK14
|
Decoy
| 0
| -8.26907
| -5.17
| -4.23
| -4.670384
| 193,311
|
O=C(COc1ccc(Cl)cc1)NN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
|
C28849425_decoy
|
MK14
|
Decoy
| 0
| -6.53597
| -5.31
| -0.36
| -3.390948
| 181,748
|
Cc1ncsc1CN(C)C(=O)N[C@@H](C)c1ccccc1Br
|
C66595777_decoy
|
MK14
|
Decoy
| 0
| -6.74223
| -1.05
| -1.88
| -2.744315
| 158,918
|
Cc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CC(C)(C)C3)cc1
|
C00695956_decoy
|
MK14
|
Decoy
| 0
| -6.28436
| -5.31
| -2.32
| -2.967753
| 176,575
|
CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)NCc1ccc[nH+]c1N(C)C
|
C32685714_decoy
|
MK14
|
Decoy
| 0
| -8.69163
| -4.04
| -4.54
| -3.897926
| 161,885
|
COc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
|
C22371383_decoy
|
MK14
|
Decoy
| 0
| -6.89558
| -6.83
| -4.91
| -3.858339
| 180,343
|
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