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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
COc1ccccc1NC(=O)N1Cc2c(sc3c2CC[NH+](C)C3)-n2cccc2[C@H]1c1ccc(Cl)cc1
|
C35427206_decoy
|
MK14
|
Decoy
| 0
| -5.75943
| -4.55
| -4.63
| -2.83361
| 188,570
|
CC(C)OC(=O)c1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccc([N+](=O)[O-])cc2)N3)sc2c1CCCC2
|
C01811156_decoy
|
WEE1
|
Decoy
| 0
| -8.88098
| -10.15
| -2.22
| -7.746385
| 116,574
|
COCCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(C(C)C)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@H]1CCC[C@H](C)[C@H]1C
|
C36066228_decoy
|
WEE1
|
Decoy
| 0
| -9.6789
| -5.97
| -2.74
| -7.052129
| 111,933
|
CCN(C(=O)[C@@H]1CC(=O)N(CCC2=c3cc(Cl)ccc3=[NH+]C2)C1)c1ccccc1C
|
C63557859_decoy
|
CXCR4
|
Decoy
| 0
| -8.44705
| -8.8
| -1.71
| -7.411536
| 85,782
|
CCOc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CCCC3=O)cc1
|
C00677607_decoy
|
MK14
|
Decoy
| 0
| -6.2782
| -5.9
| -1.7
| -3.268318
| 159,931
|
Cc1ccc(C(=O)N/N=C/c2ccc(O)c(Br)c2)cc1
|
C03217491_decoy
|
WEE1
|
Decoy
| 0
| -7.83455
| -5.52
| -0.77
| -4.620062
| 114,659
|
[NH3+]C[C@H]1CCCCN1Cc1ccc(-c2ccc(Br)cc2)o1
|
C44558982_decoy
|
MK14
|
Decoy
| 0
| -8.27249
| -6.72
| -0.63
| -9.521795
| 159,411
|
CC1=NN([C@H]2Nc3ccccc3S2)C(=O)/C1=C(/C)NCCC1=c2ccccc2=[NH+][C@H]1C
|
C63097162_decoy
|
WEE1
|
Decoy
| 0
| -9.50545
| -5.77
| -2.7
| -6.137877
| 111,194
|
C[C@H]1[C@@H]2[NH+]=c3ccccc3=C2CCN1C(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C
|
C64117388_decoy
|
MK14
|
Decoy
| 0
| -6.66042
| -6.08
| -2.74
| -3.893401
| 168,571
|
CC(=O)/[NH+]=c1/ccc2c(C[NH+](C)CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)cc(O)oc-2c1
|
C40023608_decoy
|
MK14
|
Decoy
| 0
| -6.76859
| -6.7
| -2.57
| -4.29229
| 163,151
|
Cc1ccc([C@H]2Nn3c(nnc3-c3ccccc3)S[C@@H]2C(=O)Nc2ccccc2C(F)(F)F)cc1
|
C09238155_decoy
|
WEE1
|
Decoy
| 0
| -9.84659
| -9.44
| -0.71
| -9.170169
| 116,910
|
O=C(CC1=c2ccccc2=[NH+][C@@H]1Sc1ccccc1F)N1CCN(c2cccc[nH+]2)CC1
|
C63743318_decoy
|
CXCR4
|
Decoy
| 0
| -9.06761
| -9.7
| -1.22
| -9.402824
| 85,321
|
O=C(Nc1nnc(-c2ccc(Br)cc2)s1)c1ccccc1[N+](=O)[O-]
|
C04070386_decoy
|
MK14
|
Decoy
| 0
| -7.68036
| -6.87
| 0.01
| -6.568509
| 161,272
|
C[C@H]([NH2+]Cc1cccc(Br)c1)c1nnc2n1CCC2
|
C35255346_decoy
|
MK14
|
Decoy
| 0
| -7.60088
| -7.13
| -1.5
| -7.462227
| 171,429
|
Cc1cc(C)nc(SCC(=O)Nc2sc3c(c2C(N)=O)CCCCCC3)n1
|
C04744644_decoy
|
MK14
|
Decoy
| 0
| -8.63763
| -5.16
| -1.46
| -4.27738
| 176,956
|
COc1ccccc1C[NH+](C)[C@H](C[NH3+])c1cc(C)sc1C
|
C49687421_decoy
|
CXCR4
|
Decoy
| 0
| -7.77245
| -6.59
| -3.31
| -7.666061
| 83,022
|
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccccc4[N+](=O)[O-])o3)c2C(N)=O)C1
|
C08832440_decoy
|
MK14
|
Decoy
| 0
| -6.91347
| -4.67
| -1.58
| -3.344027
| 183,324
|
CCC[NH+](CC(=O)NC)CC(=O)NC1CC[NH+](C2CC2)CC1
|
C64509156_decoy
|
CXCR4
|
Decoy
| 0
| -7.92762
| -6.65
| -4.01
| -3.574701
| 84,782
|
Cc1ccc2c(c1)=[NH+][C@@H](/C(C#N)=C/c1ccccc1OCc1ccc(Cl)cc1Cl)[NH+]=2
|
C39443786_decoy
|
MK14
|
Decoy
| 0
| -6.57488
| -4.54
| -4.38
| -3.218925
| 160,095
|
N#Cc1c(/N=C/N2CCCC2)sc2c1CCCC2
|
C00227182_decoy
|
MK14
|
Decoy
| 0
| -8.25017
| -6.81
| -0.57
| -6.835985
| 171,376
|
C[C@H](Sc1nc(N)c2c3c(sc2n1)CCCC3)C(=O)NCc1ccc2c(c1)OCO2
|
C23590671_decoy
|
MK14
|
Decoy
| 0
| -8.24716
| -5.49
| -4.53
| -3.963476
| 190,449
|
COc1ccc(Cn2nnnc2[C@@H](C(C)C)[NH+](CCO)C[C@@H]2C=c3c(C)cc(C)cc3=[NH+]C2=O)cc1
|
C39699429_decoy
|
MK14
|
Decoy
| 0
| -8.63999
| -5.95
| -4
| -4.602018
| 163,136
|
C[S@](=O)(=NS(=O)(=O)NC(=O)Nc1cccc(C(F)(F)F)c1)c1ccccc1
|
C13466333_decoy
|
WEE1
|
Decoy
| 0
| -8.03344
| -8.57
| -3.1
| -7.588197
| 110,948
|
CC(C)COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C(F)(F)F)cc2)cc1
|
C21259475_decoy
|
MK14
|
Decoy
| 0
| -6.14903
| -4.67
| -1.43
| -2.867448
| 175,605
|
O=C(NCCc1ccccc1)c1cccc2c1N[C@@H](c1ccc(O)cc1O)[C@@H]1CC=C[C@@H]21
|
C20681881_decoy
|
MK14
|
Decoy
| 0
| -8.91548
| -4.49
| -2.65
| -3.54766
| 179,779
|
Cc1cccc(Nc2nc3nonc3nc2N/N=C\c2ccc(-c3ccc([N+](=O)[O-])c(Cl)c3)o2)c1C
|
C08854828_decoy
|
MK14
|
Decoy
| 0
| -6.81667
| -5.11
| -2.61
| -4.058365
| 181,025
|
CCOc1ccccc1NC(=O)Cn1c(=O)n(-c2ccc(CC(=O)NC)cc2)c(=O)c2ccccc21
|
C35377759_decoy
|
MK14
|
Decoy
| 0
| -8.42618
| -6.79
| -2.08
| -5.799626
| 164,218
|
COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](Cc2ccccc2)[NH2+][C@]12C(=O)Nc1c(C)cc(C)cc12
|
C08876791_decoy
|
MK14
|
Decoy
| 0
| -7.1032
| -5.88
| -1.45
| -3.552612
| 191,776
|
C[C@H]([NH3+])[C@@H]1CCCCN1S(=O)(=O)c1c(Cl)cc(Br)cc1Cl
|
C63193890_decoy
|
MK14
|
Decoy
| 0
| -6.76647
| -6.17
| -1.99
| -5.897561
| 171,918
|
CCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2cc(OC(=O)c3ccc(Br)cc3)ccc21
|
C38650446_decoy
|
MK14
|
Decoy
| 0
| -8.31967
| -6.71
| -1.17
| -5.795792
| 186,049
|
CCC(C)(C)[C@@H]1CC[C@H]([NH3+])[C@H](N2CC[NH+](C3CC3)CC2)C1
|
C48992742_decoy
|
CXCR4
|
Decoy
| 0
| -8.8893
| -6.51
| -0.43
| -7.617139
| 83,205
|
CC(C)[C@H](NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N21)C(=O)NC1CCCCC1
|
C15969352_decoy
|
MK14
|
Decoy
| 0
| -6.60351
| -7.16
| -3.71
| -4.051777
| 166,598
|
Cc1ccc(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccc4c(c2)OCO4)N3)c(C)c1
|
C03012268_decoy
|
WEE1
|
Decoy
| 0
| -8.71932
| -5.56
| -1.9
| -4.959844
| 113,298
|
Cc1ccc(CNC(=O)C[C@@H]2C(=O)NCC[NH+]2Cc2c(F)cccc2Cl)s1
|
C20513911_decoy
|
MK14
|
Decoy
| 0
| -6.81379
| -4.48
| -1.72
| -3.273264
| 169,429
|
O=C(Nc1nc2c(s1)CCCC2)c1cccc(C(=O)Nc2nc3c(s2)CCCC3)n1
|
C09367603_decoy
|
WEE1
|
Decoy
| 0
| -9.73247
| -11.15
| -5.78
| -12.982992
| 110,913
|
COc1ccccc1-c1cc([C@H]2C[NH+]3CC[C@H]2C[C@@H]3C[NH2+]Cc2ccc(N(C)C)cc2)n(C)n1
|
C20503734_decoy
|
MK14
|
Decoy
| 0
| -7.37323
| -5.07
| -2.52
| -4.273271
| 168,144
|
CC(C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
|
C16123050_decoy
|
MK14
|
Decoy
| 0
| -5.13077
| -4.67
| -1.4
| -2.897048
| 191,585
|
OCCOc1cccc(C[NH+]2CCOc3ccc(C4(O)CCN(c5ccccc5F)CC4)cc3C2)c1
|
C14986140_decoy
|
MK14
|
Decoy
| 0
| -8.23038
| -5.92
| -2.88
| -3.889016
| 190,076
|
CCCN(CC(=O)N1CCn2cccc2[C@H]1c1cccc(F)c1)C(=O)Nc1ccc(C)cc1C
|
C35829903_decoy
|
MK14
|
Decoy
| 0
| -6.42372
| -5.55
| -4.01
| -3.468217
| 185,909
|
Cc1cc(C)c(OCC(=O)N2CCSC2=S)cc1C
|
C49897333_decoy
|
MK14
|
Decoy
| 0
| -6.43432
| -6.63
| -0.92
| -8.642073
| 171,554
|
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCC[C@@H]3c3nc4ccccc4n3C)cc2)cc1
|
C58314002_decoy
|
MK14
|
Decoy
| 0
| -8.24874
| -5.31
| -4.99
| -4.109143
| 168,213
|
C[NH+](C)[C@H](CNC(=O)C(=O)NCc1ccccc1Cl)c1cccc2ccccc12
|
C10333773_decoy
|
MK14
|
Decoy
| 0
| -8.93926
| -5.73
| -2.23
| -5.035439
| 169,376
|
CCOC(=O)c1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2c1CC[NH+](C(C)C)C2
|
C36660331_decoy
|
MK14
|
Decoy
| 0
| -8.03402
| -4.78
| -1.52
| -3.675652
| 179,854
|
NC(=O)[C@H]1N[C@H](Nc2ccccc2)S[C@H]1NC(=O)[C@@H]1C=c2cc(Cl)ccc2=[NH+]1
|
C63686321_decoy
|
MK14
|
Decoy
| 0
| -7.62012
| -5.24
| -2.05
| -3.544405
| 183,664
|
CCc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)CCNC(C)=O)cc1
|
C12592833_decoy
|
MK14
|
Decoy
| 0
| -6.21596
| -6.87
| -3.09
| -3.865123
| 169,339
|
C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21
|
C16267232_decoy
|
MK14
|
Decoy
| 0
| -7.42688
| -6.44
| -1.8
| -4.443723
| 192,892
|
CCc1ccc(C[NH+]2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)o1
|
C13596526_decoy
|
MK14
|
Decoy
| 0
| -7.11641
| -6.05
| -3.3
| -4.592941
| 158,579
|
CC1=C(C(=O)OC(C)C)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1
|
C19315048_decoy
|
MK14
|
Decoy
| 0
| -5.56386
| -5.29
| -2.76
| -3.004078
| 190,746
|
O=C(N/N=C/C1=c2ccccc2=[NH+]C1)[C@@H]1C[C@H](c2cccc(OCc3ccccc3)c2)[NH+]=N1
|
C39923036_decoy
|
CXCR4
|
Decoy
| 0
| -8.24937
| -9.51
| -1.47
| -4.253626
| 84,058
|
COc1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1C
|
C13971763_decoy
|
MK14
|
Decoy
| 0
| -8.84862
| -4.67
| -1.5
| -3.889378
| 185,491
|
O=C(NCCc1ccc(Br)s1)NC[C@@H]1CC[NH+](CC(F)(F)F)C1
|
C45393826_decoy
|
MK14
|
Decoy
| 0
| -7.86133
| -4.91
| -4.21
| -4.085341
| 157,816
|
NC(=O)[C@@H]1C2=C(CCCC2)S[C@H]1NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1
|
C39945009_decoy
|
MK14
|
Decoy
| 0
| -9.44392
| -5.17
| -1.66
| -4.256745
| 176,621
|
CCC(=O)Nc1c(O)c(Br)c(NC(=O)CC)c(O)c1Br
|
C01585755_decoy
|
MK14
|
Decoy
| 0
| -6.60059
| -6.19
| -1.34
| -3.975699
| 180,178
|
CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2cnn(C)c2)C2=C([O-])C[C@@H](c3ccccc3)CC2=N1
|
C18096094_decoy
|
WEE1
|
Decoy
| 0
| -7.60607
| -5.59
| -1.62
| -5.25974
| 112,851
|
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc(O)c([N+](=O)[O-])c1)Nc1ccccc1N2
|
C21238793_decoy
|
MK14
|
Decoy
| 0
| -5.27196
| -5.09
| -4.21
| -2.590051
| 166,693
|
Cc1ccc(C)c(C[NH+](Cc2nc(C(=O)N3CC[NH+](C)CC3)co2)[C@H](C)C(C)C)c1
|
C36065564_decoy
|
CXCR4
|
Decoy
| 0
| -9.40029
| -7.75
| -4.17
| -9.396312
| 85,650
|
C[C@H](NC(=O)N1CCC(NC(=O)C2CCCCC2)CC1)[C@H]1C[C@H]2CC[C@@H]1C2
|
C62473715_decoy
|
MK14
|
Decoy
| 0
| -7.54286
| -5.01
| -3.87
| -3.358678
| 186,419
|
C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)C1)c1ccccc1
|
C09406857_decoy
|
WEE1
|
Decoy
| 0
| -8.38707
| -11.16
| -1.28
| -10.770882
| 111,563
|
CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(/C=C(\[O-])NC3CC3)N2[C@@H]1c1ccccc1
|
C35692914_decoy
|
WEE1
|
Decoy
| 0
| -9.84993
| -4.49
| -3.77
| -6.28762
| 116,480
|
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(O)c2)cc1OC
|
C08430530_decoy
|
MK14
|
Decoy
| 0
| -6.81782
| -5.37
| -2.77
| -3.232216
| 165,428
|
O=C(C[NH+]1CC[C@]2(O)CCCC[C@@H]2[C@H]1c1ccc2c(c1)OCO2)N1CCCCC1
|
C02102159_decoy
|
MK14
|
Decoy
| 0
| -5.64748
| -5.07
| -4.01
| -2.826139
| 161,576
|
CC1=C2[C@H](N=N1)NC(=O)CS[C@H]2c1ccccc1Cl
|
C63525619_decoy
|
MK14
|
Decoy
| 0
| -5.58775
| -6.72
| -1.58
| -2.610548
| 170,667
|
CC(C)(C)[C@H]1CCc2c(sc(N[C@H]3OC(=O)c4ccccc43)c2C(=O)N[C@@H]2CCS(=O)(=O)C2)C1
|
C47136021_decoy
|
WEE1
|
Decoy
| 0
| -9.66665
| -9.95
| -0.89
| -12.914736
| 111,596
|
O=C(NC[C@H]1C=c2ccccc2=[NH+]1)c1cn(C[C@@H]2CCC[NH2+]C2)nn1
|
C65426276_decoy
|
CXCR4
|
Decoy
| 0
| -8.43515
| -6.12
| -1.55
| -5.642588
| 83,384
|
Cc1c(C(=O)N2c3ccccc3C[C@@H]2C(N)=O)cccc1[N+](=O)[O-]
|
C09820006_decoy
|
MK14
|
Decoy
| 0
| -7.27139
| -5.06
| -4.12
| -4.311235
| 182,283
|
C[C@H]1CCCC[NH+]1Cc1ccc(CNC(=O)CSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1
|
C46780793_decoy
|
MK14
|
Decoy
| 0
| -10.0603
| -5.93
| -2.68
| -4.82156
| 165,614
|
Cc1ccc(/C=N/Nc2nnc(SCC(=O)N(c3ccccc3)c3ccccc3)n2N)cc1
|
C20917696_decoy
|
MK14
|
Decoy
| 0
| -8.02154
| -5.65
| -2.74
| -4.293898
| 186,644
|
CCc1ccccc1N(CC(=O)NCc1ccc(C[NH+]2CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1
|
C44873633_decoy
|
MK14
|
Decoy
| 0
| -7.61053
| -5.49
| -3.93
| -3.810709
| 162,608
|
CCc1ccc(C2=C[C@@H]3C(=O)N=N[C@H](SCc4ccc5c(c4)OCO5)N3N2)cc1
|
C64714326_decoy
|
MK14
|
Decoy
| 0
| -8.23825
| -6.3
| -2.12
| -4.728551
| 184,419
|
NC(=O)[C@@H]1CCCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)C1
|
C60530469_decoy
|
MK14
|
Decoy
| 0
| -8.07547
| -4.65
| -1.9
| -3.648036
| 170,403
|
CCCOC(=O)c1ccc(Oc2coc3c(CN4CCN(c5cccc[nH+]5)CC4)c(O)ccc3c2=O)cc1
|
C41585981_decoy
|
MK14
|
Decoy
| 0
| -8.60634
| -6.23
| -0.72
| -4.776213
| 162,415
|
COc1ccc(-c2nc3cnccn3c2NC(C)(C)CC(C)(C)C)cc1O
|
C01347546_decoy
|
MK14
|
Decoy
| 0
| -4.61888
| -4.67
| -1.5
| -2.553762
| 165,743
|
Cc1ccc2[nH]c3nc(N/N=C/c4c5ccccc5cc5ccccc45)nnc3c2c1
|
C04990073_decoy
|
MK14
|
Decoy
| 0
| -5.79987
| -6.55
| -1.41
| -3.454452
| 180,425
|
CC1CC[NH+](Cc2nc(NC[C@@H]([C@@H]3CCOC3)N3CCOCC3)c3c4c(sc3n2)CCC4)CC1
|
C12864322_decoy
|
MK14
|
Decoy
| 0
| -9.77998
| -4.98
| -1.48
| -4.380621
| 188,604
|
CCCC[NH+]1CCCC[C@H]1CNC(=O)N(C)C1CC[NH+](C2CCOCC2)CC1
|
C66704597_decoy
|
MK14
|
Decoy
| 0
| -7.9795
| -4.54
| -2.47
| -2.87908
| 161,720
|
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H](C)[NH+]3CCc4sccc4[C@@H]3c3ccccc3C)CC2)cc1
|
C40427324_decoy
|
MK14
|
Decoy
| 0
| -7.62302
| -5.2
| -4.29
| -4.296623
| 192,862
|
CNc1nc(N/N=C/c2cc(Br)c(O)c(Br)c2)ncc1F
|
C59640051_decoy
|
MK14
|
Decoy
| 0
| -7.64055
| -5.22
| -0.79
| -3.472039
| 177,016
|
Cn1c(-c2ccccc2)c(/C=N/N2CC(=O)NC2=O)c2ccccc21
|
C46568619_decoy
|
MK14
|
Decoy
| 0
| -5.14826
| -4.97
| -1.54
| -2.717517
| 171,302
|
CC(C)CCN(C(=O)C[C@H]1OC(=O)c2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C14578856_decoy
|
MK14
|
Decoy
| 0
| -5.5952
| -5.66
| -4.17
| -3.549373
| 164,382
|
Cc1cc(Br)ccc1NC(=O)C/[NH+]=C/c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C
|
C12976489_decoy
|
MK14
|
Decoy
| 0
| -10.0433
| -6.35
| -2.36
| -4.797887
| 171,497
|
COc1ccc(N2C(=O)C3=C4CCCC[C@H]4SC3=N[C@H]2SCC2[NH+]=c3ccccc3=[NH+]2)cc1
|
C63297488_decoy
|
CXCR4
|
Decoy
| 0
| -8.57249
| -8.99
| -1.11
| -8.468726
| 83,517
|
O=S(=O)(Oc1ccccc1)[C@@H]1CCC[C@@]2(CCC[C@H](c3ccccc3O)C2)N1Cl
|
C39524738_decoy
|
MK14
|
Decoy
| 0
| -8.13734
| -5.2
| -3.73
| -3.687706
| 165,510
|
COc1ccc([C@H]2CC(c3c(-c4ccccc4)c4cc([N+](=O)[O-])ccc4[nH]c3=O)=NN2)cc1OC
|
C09354536_decoy
|
MK14
|
Decoy
| 0
| -8.46495
| -4.91
| -2.6
| -3.782387
| 163,112
|
C[C@H](Cc1ccsc1)NC(=O)N[C@H](C)c1cccc(OC(F)F)c1
|
C50112316_decoy
|
MK14
|
Decoy
| 0
| -7.08573
| -5.83
| -1.92
| -4.188576
| 178,102
|
O=c1[nH]c([C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3)C2)nc2c1nnn2Cc1cccc(Cl)c1
|
C06161841_decoy
|
MK14
|
Decoy
| 0
| -9.11217
| -6.61
| -0.8
| -4.657104
| 164,259
|
CCc1c(C)nc(SCc2nc(-c3ccccc3)oc2C)nc1O
|
C16840773_decoy
|
MK14
|
Decoy
| 0
| -6.09288
| -5.38
| -0.72
| -3.600653
| 190,939
|
CCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccc(OC)cc4)ccc32)cc1
|
C38685957_decoy
|
MK14
|
Decoy
| 0
| -8.01804
| -6.51
| -2.7
| -5.561945
| 191,508
|
COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1ccc(C)cc1C
|
C06887666_decoy
|
MK14
|
Decoy
| 0
| -5.44391
| -8.08
| -3.56
| -4.847313
| 190,778
|
CSCCC(=O)N1C[C@@H](C(=O)NCCC[NH+]2CCCC[C@H]2C)C2(CC[NH2+]CC2)C1
|
C39628498_decoy
|
CXCR4
|
Decoy
| 0
| -10.693
| -6.47
| -2.27
| -8.689563
| 84,948
|
CCC(O)(CC)c1ccc(C[NH+](Cc2ccccc2F)C(C)C)o1
|
C36167897_decoy
|
MK14
|
Decoy
| 0
| -8.07635
| -4.34
| -0.98
| -3.087054
| 165,646
|
Cc1cccc(O)c1NS(=O)(=O)c1ccc(Br)s1
|
C38052592_decoy
|
MK14
|
Decoy
| 0
| -5.33035
| -3.84
| -2.74
| -2.605443
| 159,841
|
CCCN1C(=O)N[C@H](c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)C(C(=O)OCC)=C1C
|
C35711991_decoy
|
WEE1
|
Decoy
| 0
| -8.74145
| -8.17
| -4.62
| -7.629066
| 113,740
|
CC1CCC(C[NH2+][C@H](C)c2ccc3[nH]c(=O)[nH]c3c2)CC1
|
C63144568_decoy
|
MK14
|
Decoy
| 0
| -5.92132
| -7.18
| -2.79
| -4.917613
| 159,219
|
COc1ccc(C[C@H]([NH3+])Cc2ccc3c(c2)OCO3)cc1
|
C11601182_decoy
|
CXCR4
|
Decoy
| 0
| -6.06878
| -6.92
| -3.61
| -3.085319
| 85,389
|
Cc1c(F)cccc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)n1N
|
C59045153_decoy
|
WEE1
|
Decoy
| 0
| -9.33502
| -8.19
| -2.14
| -12.054948
| 115,297
|
COc1ccc(CN2C(=O)[C@](O)([C@@H]3SC(N)=NC3=O)c3cc(Br)ccc32)cc1OC
|
C17878657_decoy
|
MK14
|
Decoy
| 0
| -6.47698
| -5.64
| -1.5
| -3.446206
| 179,217
|
CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)Cn1cnc2sc(C)c(C)c2c1=O
|
C24537849_decoy
|
MK14
|
Decoy
| 0
| -7.94761
| -5.62
| -1.95
| -4.447538
| 192,994
|
O=C1c2ccccc2C(=O)N1CSc1nc(-c2ccccc2Br)n[nH]1
|
C03280162_decoy
|
MK14
|
Decoy
| 0
| -8.00113
| -6.55
| -1.19
| -4.431274
| 189,842
|
COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3ccccc3C)CC2)cc1
|
C32961942_decoy
|
WEE1
|
Decoy
| 0
| -8.97439
| -5.77
| -2.57
| -5.234705
| 116,624
|
COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1cc(O)c(O)c(Br)c1
|
C01136472_decoy
|
MK14
|
Decoy
| 0
| -6.94737
| -5.11
| -2.86
| -3.984704
| 166,475
|
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