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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1c(C#N)c(NC(=O)CSc2nnc(CCC(N)=O)n2CC(C)C)n(Cc2ccccc2)c1C
|
C21737080_decoy
|
MK14
|
Decoy
| 0
| -8.50663
| -4.88
| -3.51
| -4.705655
| 166,440
|
FC(F)(F)[C@H]1CCCC[C@H]1[NH2+]Cc1ccc(Br)o1
|
C37099660_decoy
|
MK14
|
Decoy
| 0
| -7.02991
| -3.77
| -3.65
| -2.417647
| 171,128
|
C[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C3CCCCC3)C2=O)CC1
|
C01247351_decoy
|
MK14
|
Decoy
| 0
| -6.42795
| -5.17
| -2.09
| -2.782373
| 168,525
|
Cc1ccc2nc(NCC(C)C)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(=O)n2c1
|
C02256205_decoy
|
MK14
|
Decoy
| 0
| -8.74765
| -4.86
| -4.7
| -3.874029
| 192,930
|
COc1ccc(C2=N/C(=C/c3cc(C)n(-c4cc(C)on4)c3C)C(=O)O2)cc1
|
C24985665_decoy
|
MK14
|
Decoy
| 0
| -7.2618
| -5.11
| -1.49
| -4.064014
| 171,795
|
CCOc1cc(/C=C2/C(=O)NC(=O)N=C2[O-])cc(Br)c1OCc1ccc(Cl)cc1
|
C27532440_decoy
|
MK14
|
Decoy
| 0
| -6.67921
| -4.92
| -1.74
| -3.389373
| 177,848
|
C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4cccn4C)nc3[C@@H](C)[C@@H]2[C@H]1O
|
C15709097_decoy
|
WEE1
|
Decoy
| 0
| -8.6159
| -7.49
| -3
| -11.180043
| 112,967
|
CC(=O)N[C@@H]1Nc2ccc(CC(=O)NCCC3=c4cc(Cl)ccc4=[NH+]C3)cc2S1
|
C64491146_decoy
|
CXCR4
|
Decoy
| 0
| -9.19297
| -9.31
| -2.45
| -9.044352
| 84,880
|
O=C(CCCc1c[nH]c2ccccc12)NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12
|
C10692027_decoy
|
MK14
|
Decoy
| 0
| -8.55613
| -6.12
| -2.58
| -5.395704
| 191,336
|
C1CCCCC[C@@H]2O[C@H]([NH2+][C@H]3CC[C@@H]4CCCCCCCCCC[C@H]4O3)CC[C@@H]2CCCC1
|
C12339407_decoy
|
MK14
|
Decoy
| 0
| -8.92195
| -5.88
| -2.71
| -2.840969
| 187,880
|
COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)cc(Br)c1OCc1cccc(C)c1
|
C40733284_decoy
|
WEE1
|
Decoy
| 0
| -8.69188
| -8.96
| -2.27
| -7.478491
| 112,035
|
CC[C@@H](C(=O)Nc1scc(-c2ccc(C)cc2)c1C(N)=O)n1c(=O)cc(C)c2cc(C)cc(C)c21
|
C32527474_decoy
|
WEE1
|
Decoy
| 0
| -7.88143
| -9.39
| -4.35
| -7.583604
| 114,278
|
O=C(/C=C/c1ccccc1)Oc1ccccc1-c1nc2ccc(Br)cn2c1NC1CCCCC1
|
C35191129_decoy
|
MK14
|
Decoy
| 0
| -6.92018
| -5.44
| -3.31
| -3.605276
| 175,742
|
Cc1ccc(C)c(NC(=O)CSc2n[nH]c(N/N=C/c3ccc4ccc5cccc6ccc3c4c56)n2)c1
|
C59310303_decoy
|
MK14
|
Decoy
| 0
| -7.50343
| -3.81
| -2.82
| -4.060074
| 159,267
|
COc1ccc(CNS(=O)(=O)c2ccc(N)cc2)c(OCC[NH+](C)C)c1
|
C11852019_decoy
|
MK14
|
Decoy
| 0
| -8.34981
| -6.24
| -1.34
| -4.4084
| 189,025
|
COc1ccc([C@H](Nc2nc(-c3cccnc3)nc3sc4c(c23)CCCC4)c2[nH+]ccn2C)cc1
|
C45615277_decoy
|
MK14
|
Decoy
| 0
| -6.2606
| -5.19
| -3.58
| -3.048349
| 190,204
|
CCC[NH+]1CCN(C(=O)[C@@H](C)C2CCN(C(=O)[C@@H]3C=c4cc(Cl)ccc4=[NH+]3)CC2)CC1
|
C63739593_decoy
|
CXCR4
|
Decoy
| 0
| -8.29313
| -7.14
| -2.95
| -3.315286
| 85,270
|
CC[NH+]1CCC[C@H]1CN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)Nc1ccccc1
|
C12635544_decoy
|
MK14
|
Decoy
| 0
| -6.54342
| -5.61
| -2.56
| -3.900272
| 168,784
|
CC[NH2+][C@@H](c1ccccc1I)c1cc(C)oc1C
|
C43612174_decoy
|
MK14
|
Decoy
| 0
| -5.9214
| -4.01
| -0.87
| -2.687252
| 171,144
|
C[C@@H](CC#N)Sc1ccccc1NC(=O)NC[C@H](O)C1CCCCC1
|
C66954343_decoy
|
MK14
|
Decoy
| 0
| -7.85244
| -5.02
| -2.89
| -5.036721
| 166,215
|
CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC([N-]/N=C3/CCCCCCCCCC[C@H]3C)=NC2=O)cc1
|
C22505969_decoy
|
WEE1
|
Decoy
| 0
| -9.19445
| -8.45
| -3.28
| -8.732587
| 115,499
|
CC[NH+](CC)CCN1C(=O)[C@H](Cc2ccccc2)[NH2+]C12CCN(C(=S)Nc1ccc(OC)cc1)CC2
|
C36027032_decoy
|
CXCR4
|
Decoy
| 0
| -11.1672
| -9
| -2.7
| -8.898862
| 82,810
|
CC(C)(C)NC(=O)CN1CCN(C(=O)CS[C@H]2NN=C(C3=c4ccccc4=[NH+]C3)N2C2CC2)CC1
|
C39939408_decoy
|
MK14
|
Decoy
| 0
| -8.9266
| -6.21
| -3.17
| -5.69641
| 163,265
|
O=C(CSC1=N[C@H]2[NH+]=c3ccc(F)cc3=C2N=N1)NC12CC3CC(CC(C3)C1)C2
|
C39981241_decoy
|
MK14
|
Decoy
| 0
| -6.28774
| -7.35
| -4.06
| -4.556351
| 161,000
|
Cc1cccc([C@@H](c2sc3nc(-c4ccco4)nn3c2[O-])[NH+]2CCC(C)CC2)c1
|
C23666903_decoy
|
MK14
|
Decoy
| 0
| -7.72512
| -4.74
| -4.11
| -3.465244
| 167,847
|
CCC[C@@H](c1nnnn1C1CCCC1)[NH+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1
|
C13500156_decoy
|
MK14
|
Decoy
| 0
| -7.16819
| -6.31
| -2.49
| -4.003668
| 180,735
|
CCCCc1ccc(C(=O)N2CC[NH+]([C@@H](C(=O)Nc3ccc(C(C)C)cc3)C3CCCC3)CC2)cc1
|
C36311788_decoy
|
MK14
|
Decoy
| 0
| -9.76555
| -6.04
| -1.75
| -5.685832
| 161,553
|
CN(C(=O)/C=C/c1ccccc1OC(F)F)C1C2CC3CC(C2)CC1C3
|
C36748192_decoy
|
MK14
|
Decoy
| 0
| -7.54106
| -0.44
| -1.64
| -2.429969
| 174,697
|
CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(F)cc3s2)cc1
|
C36637325_decoy
|
MK14
|
Decoy
| 0
| -6.66915
| -4.81
| -2.27
| -3.592332
| 192,843
|
Cc1ccc(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)c2ccccc2)cc1
|
C00831409_decoy
|
MK14
|
Decoy
| 0
| -8.76675
| -4.75
| -3.87
| -5.539493
| 178,722
|
C[C@H](SCc1ccccc1)C(=O)N/N=C/c1ccc2c(c1)Cc1ccccc1-2
|
C59158856_decoy
|
MK14
|
Decoy
| 0
| -8.51302
| -5.97
| -2.07
| -3.963845
| 185,369
|
CCc1ccccc1NC(=O)[C@H](C)S(=O)(=O)c1cccc(OC)c1
|
C47641416_decoy
|
CXCR4
|
Decoy
| 0
| -7.44446
| -7.96
| -2.22
| -3.914435
| 84,419
|
C[C@@H](Sc1nc(N)c2ccsc2n1)C(=O)Nc1ccc(F)cc1
|
C09603346_decoy
|
MK14
|
Decoy
| 0
| -7.24719
| -7.48
| -0.49
| -6.591234
| 190,380
|
Cc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)c(C)n1-c1ccccc1Cl
|
C33659710_decoy
|
MK14
|
Decoy
| 0
| -9.0307
| -6.38
| -2.31
| -4.763541
| 186,460
|
CC1=C[C@H](C(=O)N2CC(=O)N(C3CCCCC3)C[C@H](OCc3ccccc3)C2)N=N1
|
C39344716_decoy
|
MK14
|
Decoy
| 0
| -5.75688
| -4.14
| -1.66
| -3.59424
| 174,549
|
Cc1sc2nc([C@H](C)Sc3nnc(COc4ccc(C(C)C)cc4)n3N)[nH]c(=O)c2c1C
|
C17190779_decoy
|
MK14
|
Decoy
| 0
| -9.75999
| -6.37
| -3.26
| -5.529711
| 186,813
|
O=C(COc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1sc2ccccc2c1Cl
|
C12502489_decoy
|
MK14
|
Decoy
| 0
| -9.87873
| -6.16
| -1.09
| -4.818126
| 178,726
|
O=c1[nH]c2cc(Br)c([C@@H](Cl)c3ccoc3)cc2[nH]1
|
C52095067_decoy
|
MK14
|
Decoy
| 0
| -5.78151
| -4.24
| -1.2
| -2.469196
| 159,059
|
Cc1cc(C(=O)N2C[C@H](C(=O)NCc3cccc(C)c3C)C3(CC[NH2+]CC3)C2)ccc1Br
|
C39667559_decoy
|
WEE1
|
Decoy
| 0
| -9.1469
| -10.11
| -4
| -9.101977
| 114,537
|
CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccc(N(C)C)cc2)(c2ccc(C)cc2)CCO1
|
C03999368_decoy
|
MK14
|
Decoy
| 0
| -6.20089
| -5.01
| -3.09
| -3.23525
| 167,223
|
C=NCCOC(c1ccc(Br)cc1)c1ccc(Br)cc1
|
C07078411_decoy
|
MK14
|
Decoy
| 0
| -9.01623
| -4.51
| -0.73
| -4.619484
| 174,682
|
CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1cc2c(s1)CCCCC2
|
C21970937_decoy
|
MK14
|
Decoy
| 0
| -9.30585
| -4.61
| -2.09
| -4.401535
| 178,594
|
Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC(C)C)cc2)C3)cc1[N+](=O)[O-]
|
C21254671_decoy
|
MK14
|
Decoy
| 0
| -5.79283
| -6.77
| -1.88
| -4.558063
| 177,444
|
NC(=O)c1c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)sc2c1CCC2
|
C05399232_decoy
|
MK14
|
Decoy
| 0
| -9.34726
| -5.22
| -0.7
| -5.304213
| 159,524
|
COc1ccccc1[C@H](CNc1ncc([N+](=O)[O-])c(NC2CC2)n1)[NH+]1CCCC1
|
C45724136_decoy
|
MK14
|
Decoy
| 0
| -7.47184
| -4.95
| -1.77
| -4.648764
| 183,510
|
Clc1ccccc1COc1cccc(OCC2=NN3[C@@H](NN[C@H]3[C@@H]3C=C(c4ccccc4)N=N3)S2)c1
|
C38743105_decoy
|
MK14
|
Decoy
| 0
| -9.54865
| -6.35
| -2.93
| -4.68264
| 176,099
|
C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
|
C24286608_decoy
|
WEE1
|
Decoy
| 0
| -8.77316
| -9.28
| -2.8
| -7.039119
| 114,125
|
CCc1ccc([C@H](C)NC(=O)[C@H]2CN(C(=O)[C@@H]3CCCN3C(=O)C(F)(F)F)CC23CC[NH2+]CC3)cc1
|
C39695933_decoy
|
WEE1
|
Decoy
| 0
| -8.20405
| -7.7
| -3.55
| -8.405327
| 111,299
|
C[C@@H]1c2cc(O)c(O)cc2CC[NH+]1CC(=O)Nc1ccc2c(c1)OCO2
|
C39304169_decoy
|
MK14
|
Decoy
| 0
| -8.04293
| -5.05
| -0.58
| -3.552777
| 166,530
|
Cc1nc(C)c([C@H](C)[NH2+][C@@H](C)c2ccc(Cl)s2)c(=O)[nH]1
|
C37643114_decoy
|
MK14
|
Decoy
| 0
| -7.60887
| -4.26
| -1.11
| -3.841552
| 159,087
|
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)c3cc4c(s3)CC[C@H](C)C4)CC2)cc1
|
C12814422_decoy
|
WEE1
|
Decoy
| 0
| -10.4099
| -9.06
| -2.59
| -8.111871
| 113,315
|
Cc1cc(C)c(NC(=O)CNC(=O)CCc2ccc(C)c(Cl)c2)c(C)c1
|
C14167178_decoy
|
MK14
|
Decoy
| 0
| -7.52444
| -5.6
| -2.38
| -4.300145
| 178,929
|
COc1ccccc1[C@@H]1[NH+]=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CC(C)(C)C2
|
C04782817_decoy
|
MK14
|
Decoy
| 0
| -9.97026
| -6.48
| -2.96
| -5.23219
| 168,424
|
C[NH+]1CCN(c2cc(CNC(=O)/C=C/c3ccc(F)cc3)cc[nH+]2)CC1
|
C47398313_decoy
|
CXCR4
|
Decoy
| 0
| -8.46057
| -8.66
| -1.54
| -7.45397
| 85,858
|
O=C(CCCSc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)Nc2ccccc2F)c1
|
C14360817_decoy
|
MK14
|
Decoy
| 0
| -7.56048
| -5.54
| -3.39
| -3.656618
| 175,932
|
CC(C)C[C@@H]([NH3+])C(=O)N1CCOCCOCCN(C(=O)[C@H]([NH3+])CC(C)C)CCOCC1
|
C39988465_decoy
|
CXCR4
|
Decoy
| 0
| -8.16315
| -7.91
| -2.9
| -3.789029
| 83,265
|
C[C@@H]1CCN(C(=O)C(=O)NCC(N)=S)C1
|
C40724916_decoy
|
CXCR4
|
Decoy
| 0
| -6.40938
| -5.98
| -1.4
| -6.588667
| 85,460
|
CCc1ccc(O[C@H]2COc3ccccc3[C@@H]2O)cc1
|
C44196882_decoy
|
MK14
|
Decoy
| 0
| -7.49844
| -7.34
| -1.28
| -6.814343
| 185,808
|
O=C(/C=C/c1cccc2ccccc12)NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
|
C13981838_decoy
|
WEE1
|
Decoy
| 0
| -9.14989
| -9.03
| -2.27
| -7.203473
| 114,371
|
CCC(C)(C)Nc1c(-c2ccccc2O)nc2ccc(Cl)cn12
|
C00413731_decoy
|
MK14
|
Decoy
| 0
| -5.15848
| -4.37
| 0.01
| -2.650963
| 184,235
|
Cc1ccn2c(=O)nc(SCC(=O)N3CCCc4ccccc43)nc2c1
|
C04503769_decoy
|
MK14
|
Decoy
| 0
| -6.3357
| -5.74
| -2.29
| -3.573398
| 171,742
|
C[C@@H]1[C@H](C)CCC[C@@H]1[NH2+]C[C@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1
|
C06930438_decoy
|
MK14
|
Decoy
| 0
| -7.00801
| -5.35
| -3.67
| -3.867562
| 169,841
|
CCn1c(SCC(=O)Nc2ccccc2OC(F)F)nc2cc(S(N)(=O)=O)ccc21
|
C32877137_decoy
|
MK14
|
Decoy
| 0
| -7.79355
| -6.14
| -4.41
| -4.113002
| 163,503
|
CCNC(=O)c1ccc(COc2ccc3c(c2)[C@@H](c2ccc(C)cc2)N(C(=O)C2CC2)CC3)o1
|
C37604818_decoy
|
MK14
|
Decoy
| 0
| -6.07096
| -5.73
| -2.09
| -3.785183
| 166,258
|
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc4c(cc3C(=O)[O-])OCCO4)cc2)C[C@H](C)O1
|
C13430036_decoy
|
WEE1
|
Decoy
| 0
| -9.09949
| -10.17
| -2.4
| -8.260124
| 114,168
|
COc1ccc(OC)c([C@@H]2CSC[C@@H](C(=O)NCCc3ccc(Cl)cc3Cl)[NH2+]2)c1
|
C44167389_decoy
|
MK14
|
Decoy
| 0
| -8.22687
| -5.17
| -2.74
| -3.895991
| 189,613
|
N/C(COc1ccc(Cl)cc1Cl)=[NH+]/Nc1ncc(C(F)(F)F)cc1Cl
|
C08781616_decoy
|
MK14
|
Decoy
| 0
| -5.65359
| -4.79
| -1.37
| -2.86404
| 166,990
|
C[C@@H]1CCCC[NH+]1CCOc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1
|
C44326280_decoy
|
MK14
|
Decoy
| 0
| -7.17802
| -6.18
| -3.03
| -3.961331
| 162,166
|
COCCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(Br)ccc21
|
C09279604_decoy
|
MK14
|
Decoy
| 0
| -7.51217
| -4.82
| -1.08
| -4.186105
| 170,033
|
CC[C@]1(C2CC[NH+](C/C(C)=C/c3ccccc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O
|
C12038105_decoy
|
WEE1
|
Decoy
| 0
| -9.04417
| -8.32
| -1.77
| -7.614428
| 115,657
|
Cc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3\C[C@@H]4CC[C@@]3(C)C4(C)C)NC2=O)cc1
|
C13016648_decoy
|
MK14
|
Decoy
| 0
| -7.1922
| -5.59
| -2.21
| -4.318435
| 177,143
|
Cc1cc(F)ccc1S(=O)(=O)N1CCCO[C@@H]1CNC(=O)C(=O)NCCC1=c2ccccc2=[NH+]C1
|
C63679651_decoy
|
MK14
|
Decoy
| 0
| -7.82019
| -5.67
| -2.51
| -5.031801
| 183,117
|
COc1cc(C2=NN=C3OC(N)=C(C#N)[C@H](c4ccc(Br)cc4)[C@H]32)cc(OC)c1OC
|
C06239275_decoy
|
WEE1
|
Decoy
| 0
| -9.42895
| -8.66
| -1.74
| -8.849347
| 114,136
|
O=[N+]([O-])c1ccc2c(c1)S[C@@H](Sc1nc3ccccc3[nH]1)N2
|
C39834397_decoy
|
MK14
|
Decoy
| 0
| -6.19938
| -4.84
| -1.16
| -3.009656
| 187,059
|
O=C(N[C@@H]1C[C@H]2CC[C@@H]1C2)C1CC[NH+](Cc2nc(-c3cccs3)no2)CC1
|
C38872738_decoy
|
MK14
|
Decoy
| 0
| -8.13487
| -5.67
| -2.25
| -4.922768
| 161,595
|
O=C(Cc1csc(-c2ccccn2)n1)N1CCc2cc([N+](=O)[O-])ccc21
|
C57836734_decoy
|
MK14
|
Decoy
| 0
| -4.91712
| -6.18
| -1.94
| -3.782055
| 171,806
|
COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(C)cc4)ccc32)ccc1OCCC(C)C
|
C38660320_decoy
|
MK14
|
Decoy
| 0
| -9.29441
| -5.32
| -1.62
| -5.159247
| 180,648
|
COC(=O)c1c(NC(=O)CN2C(=O)N[C@@]3(CCc4ccccc4C3)C2=O)sc2c1CCCCC2
|
C03423255_decoy
|
MK14
|
Decoy
| 0
| -10.1341
| -6.17
| -2.77
| -6.118944
| 181,604
|
Cc1cc2nc3sc(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cc(=O)n3c2cc1C
|
C33008969_decoy
|
MK14
|
Decoy
| 0
| -7.86371
| -5.66
| -1.91
| -3.900735
| 162,935
|
C=CCC1=C(C)[C@@H](O)CC1=O
|
C04794961_decoy
|
MK14
|
Decoy
| 0
| -5.64841
| -3.75
| -1.63
| -2.42552
| 170,227
|
C[C@H](Sc1nc(N)cc(=O)[nH]1)C(=O)c1ccc(Cl)cc1
|
C13165101_decoy
|
MK14
|
Decoy
| 0
| -7.04283
| -6.86
| -0.77
| -6.435482
| 159,128
|
O=C1N=C2NC3=C(C(=O)C[C@@H](c4ccco4)C3)[C@@H](c3ccc(F)c(Br)c3)[C@H]2C(=O)N1
|
C63637695_decoy
|
WEE1
|
Decoy
| 0
| -8.18593
| -5
| -1.33
| -4.245068
| 113,351
|
O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1Nc1nc2ccccc2s1
|
C09914682_decoy
|
MK14
|
Decoy
| 0
| -9.35765
| -7.26
| -3.27
| -6.873342
| 192,686
|
O=C(CCn1c2ccccc2c2ccccc21)N/N=C/c1ccccc1O
|
C01214262_decoy
|
MK14
|
Decoy
| 0
| -7.86052
| -4.62
| -2.93
| -3.424829
| 186,899
|
CCCC(=O)Nc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C(=O)OCC)CCCCC3)s1
|
C09347458_decoy
|
MK14
|
Decoy
| 0
| -9.94698
| -6.81
| -3.78
| -6.414488
| 184,629
|
C[C@H]([NH3+])[C@](C)(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
|
C01563590_decoy
|
CXCR4
|
Decoy
| 0
| -7.92818
| -7.82
| -2.16
| -7.69307
| 84,240
|
Cc1n[nH]c(S[C@@H](C[NH3+])c2ccc(Br)cc2)n1
|
C42959883_decoy
|
CXCR4
|
Decoy
| 0
| -9.48537
| -7.23
| -2.08
| -8.484731
| 84,513
|
Cc1ccc(C)c(N2CC[NH+]([C@@H]3CCCC[C@H]3NS(=O)(=O)c3ccc(Cl)cc3)CC2)c1
|
C09408728_decoy
|
MK14
|
Decoy
| 0
| -7.21961
| -5.33
| -2.37
| -3.459523
| 170,426
|
C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)COC(=O)/C=C/c1cc(Br)ccc1F
|
C16116479_decoy
|
WEE1
|
Decoy
| 0
| -8.91916
| -9.11
| -3.51
| -8.241833
| 112,971
|
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(C)c(Cl)c3)C3=C2C(=O)CC(C)(C)C3)cc1O
|
C00707306_decoy
|
MK14
|
Decoy
| 0
| -7.71766
| -4.99
| -4.5
| -3.168948
| 166,581
|
CCc1nc(C)c(C[NH+]2CC[C@]3(CCC[NH+](Cc4cccc(OC)c4OC)C3)C2)[nH]1
|
C12440646_decoy
|
CXCR4
|
Decoy
| 0
| -9.52294
| -7.6
| -2.57
| -7.70384
| 85,841
|
C[NH2+][C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2cc/c(=[NH+]\[C@H](C)c3ccccc3)c([O-])cc21
|
C25072788_decoy
|
MK14
|
Decoy
| 0
| -5.48585
| -5.59
| -3.83
| -3.270035
| 168,744
|
Nc1ccccc1OCCc1nc(-c2ccco2)cs1
|
C58009022_decoy
|
CXCR4
|
Decoy
| 0
| -7.41385
| -5.36
| -2.46
| -5.156178
| 83,478
|
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)CC34CC5CC(CC(C5)C3)C4)cc2)C[C@@H](C)O1
|
C15902330_decoy
|
MK14
|
Decoy
| 0
| -7.30275
| -5.91
| -2.94
| -3.983368
| 183,890
|
CCCCOc1ccc(-c2nc(NC(=O)CC[NH3+])sc2C)cc1
|
C31963667_decoy
|
CXCR4
|
Decoy
| 0
| -8.77475
| -6.1
| -2.44
| -3.768915
| 84,447
|
CCc1ccc2c(c1)=C1N=NC(N/N=C/c3ccc(O)cc3)=[NH+][C@@H]1[NH+]=2
|
C39769534_decoy1
|
MK14
|
Decoy
| 0
| -7.45701
| -5.06
| null | 99
| 161,239
|
COc1c2c(cc3c1[C@@H](CC(=O)c1cc4c(cc1C)C(C)(C)[C@@H](C)C4(C)C)N(C)CC3)OCO2
|
C20111945_decoy
|
MK14
|
Decoy
| 0
| -6.87615
| -4.88
| -2.84
| -3.153834
| 174,783
|
CC(=O)c1cccc(NC(=O)CSc2nnc(CNc3cccc(C)c3)n2-c2cccc(C)c2C)c1
|
C28047283_decoy
|
MK14
|
Decoy
| 0
| -9.0319
| -6.66
| -3.2
| -5.963067
| 186,145
|
CCC(=O)N(c1cccc(Cl)c1)[C@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccccc1O
|
C36554858_decoy
|
MK14
|
Decoy
| 0
| -5.81705
| -6.54
| -4.45
| -4.211987
| 186,154
|
NC1=[NH+][C@@H](c2cccc(Cl)c2Cl)NC(SCC(=O)N2c3ccccc3CCc3ccccc32)=N1
|
C39448898_decoy
|
MK14
|
Decoy
| 0
| -8.63852
| -7.48
| -3.01
| -4.47461
| 170,549
|
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