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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC[C@H](Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
|
C39426873_decoy
|
MK14
|
Decoy
| 0
| -9.44389
| -5.72
| -4.49
| -5.895665
| 184,007
|
COC(=O)[C@]1(CCSC)N[C@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21
|
C20150825_decoy
|
MK14
|
Decoy
| 0
| -7.4603
| -5.19
| -2.99
| -3.901346
| 181,520
|
COc1ccc(CC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2cccc(OCCC(C)C)c2)cc1
|
C38684742_decoy
|
MK14
|
Decoy
| 0
| -7.71818
| -8.03
| -2.43
| -5.682102
| 181,255
|
CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc2)NC(=S)N1C
|
C35304149_decoy
|
MK14
|
Decoy
| 0
| -6.80724
| -5.04
| -1.85
| -3.571692
| 181,244
|
Cc1ccc(NC(=O)c2ccnc(NCC(C)C)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1
|
CHEMBL478234_active
|
MK14
|
Active
| 1
| -9.4333
| -6.7
| -2.26
| -6.081633
| 157,387
|
CCCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccc(C(C)C)cc2)C1=O
|
C08328024_decoy
|
MK14
|
Decoy
| 0
| -6.85153
| -5.77
| -2.33
| -4.581652
| 182,726
|
CC[NH2+][C@H](C)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C(C)C
|
C61272452_decoy
|
MK14
|
Decoy
| 0
| -7.91152
| -5.68
| -3.69
| -3.44803
| 165,665
|
CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCc3ccc4c(c3)OCO4)N2[C@@H]1c1cc(C)ccc1C
|
C36050332_decoy
|
WEE1
|
Decoy
| 0
| -7.17653
| -8.13
| -1.79
| -7.195402
| 115,476
|
C[C@H]1CCc2c(sc3nc([C@@H](C)N4CCN(S(=O)(=O)c5ccc(C#N)cc5)CC4)[nH]c(=O)c23)C1
|
C15545659_decoy
|
MK14
|
Decoy
| 0
| -8.46101
| -5.93
| -3.81
| -3.823208
| 164,014
|
Cc1ccc(C(=O)N2C[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCCCC3)C3(CC[NH2+]CC3)C2)cc1F
|
C39687272_decoy
|
WEE1
|
Decoy
| 0
| -7.79904
| -10.29
| -3.59
| -8.357967
| 116,387
|
COc1ccc([C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)[NH+]2CCCC2)cc1
|
C33023399_decoy
|
WEE1
|
Decoy
| 0
| -10.3317
| -10.34
| -4.81
| -12.509433
| 113,772
|
COc1ccc(S(=O)(=O)Nc2ccc(Nc3nc(N4CCCCC4)cc(C)[nH+]3)cc2)cc1OC
|
C33078179_decoy
|
WEE1
|
Decoy
| 0
| -9.43448
| -10.25
| -1.79
| -8.804754
| 113,773
|
Cc1ccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N(C)C4CCCCC4)cc3)nc2c1C
|
C36637599_decoy
|
WEE1
|
Decoy
| 0
| -9.71614
| -7.76
| -1.08
| -8.440186
| 116,529
|
O=C(NC[C@@H]1CCCO1)c1ccccc1NCc1cc(=O)n2cc(Br)ccc2n1
|
C09477512_decoy
|
MK14
|
Decoy
| 0
| -8.56389
| -6.72
| -2.82
| -7.302842
| 179,232
|
CS(=O)(=O)c1cccc([C@H]([NH3+])c2cc(Br)ccc2Br)c1
|
C21060775_decoy
|
MK14
|
Decoy
| 0
| -7.24868
| -7.33
| -2.81
| -4.080066
| 171,891
|
C[NH+](C)CCn1cnc2sc3c(c2c1=O)CC[C@@H]([NH2+]CCc1ccccc1F)C3
|
C12036855_decoy
|
MK14
|
Decoy
| 0
| -8.13347
| -4.21
| -2.13
| -4.292577
| 168,126
|
C/C(=N\Nc1nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)n[nH]1)c1ccc([N+](=O)[O-])cc1
|
C59311362_decoy
|
MK14
|
Decoy
| 0
| -5.82746
| -5.19
| -2.7
| -3.330934
| 181,915
|
CCc1cccc2c1=[NH+]CC=2C(=O)[C@@H](S[C@@H]1NN[C@H](c2ccncc2)N1C)c1ccccc1
|
C39421879_decoy
|
MK14
|
Decoy
| 0
| -7.18535
| -5.41
| -2.08
| -3.504339
| 176,888
|
CCCNC(=O)[C@@H]1CCC[NH+](CC(=O)NC[C@@H]2CCCc3ccccc32)C1
|
C50994206_decoy
|
MK14
|
Decoy
| 0
| -7.36603
| -6.84
| -3.61
| -4.222628
| 169,452
|
C[C@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CCC2
|
C39945318_decoy
|
MK14
|
Decoy
| 0
| -7.76651
| -4.78
| -3.23
| -3.614663
| 187,921
|
Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]n(-c4ccccc4)c(=O)c2[C@@H]3c2cccc([N+](=O)[O-])c2)cc1
|
C10325912_decoy
|
WEE1
|
Decoy
| 0
| -7.56538
| -5.48
| -2.52
| -4.689558
| 115,050
|
Cc1cccc2c1=[NH+][C@H](CCN(C)C1=[NH+]C=NC3=NC=C[C@H]31)[NH+]=2
|
C65409735_decoy
|
CXCR4
|
Decoy
| 0
| -7.4962
| -9.3
| -0.9
| -7.792111
| 83,785
|
C[C@H]1CCC[NH+](Cc2cc(-c3ccc4c(c3)OCO4)ccc2OCC(=O)NCc2cccs2)C1
|
C20636880_decoy
|
MK14
|
Decoy
| 0
| -7.49797
| -6.53
| -1.52
| -4.827549
| 162,790
|
CC[NH+](CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cc(C)ccc2C)[C@@H]1c1cccs1
|
C06193045_decoy
|
MK14
|
Decoy
| 0
| -9.49559
| -6.85
| -4.09
| -10.721139
| 188,823
|
CC(C)c1ccc([C@@H](C)NC(=O)[C@@H](C)[C@H]2Sc3ccccc3NC2=O)cc1
|
C40839675_decoy
|
MK14
|
Decoy
| 0
| -7.93236
| -5.91
| -0.92
| -4.063786
| 178,157
|
O=C(Cn1c(N2CC[NH+](CCCc3ccccc3)CC2)nc2sc3c(c2c1=O)CCC3)NC1CCCCC1
|
C34747973_decoy
|
MK14
|
Decoy
| 0
| -8.79376
| -6.43
| -3.27
| -4.26947
| 165,246
|
COc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4CCC[C@H](C)C4)cc3)nc12
|
C17026773_decoy
|
WEE1
|
Decoy
| 0
| -8.59819
| -8.45
| -2.26
| -9.380634
| 116,508
|
CC(C)(C)c1cc(-c2cs/c(=[NH+]/c3ccc(Cl)cc3)n2Cc2ccccc2)cc(C(C)(C)C)c1O
|
C17186118_decoy
|
MK14
|
Decoy
| 0
| -6.89038
| -5.72
| -4.37
| -4.18586
| 187,943
|
C[C@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(CCOc2ccc(Br)cc2)C1=O
|
C09871806_decoy
|
MK14
|
Decoy
| 0
| -6.14612
| -5.4
| -1.21
| -3.163335
| 175,434
|
CC1(C)CC(NC(=O)c2n[nH]c(C3CC3)c2Br)CC(C)(C)[NH2+]1
|
C65215033_decoy
|
CXCR4
|
Decoy
| 0
| -7.86336
| -5.87
| -0.9
| -5.350716
| 84,636
|
CCOC(=O)[NH+]=c1ccc2c(COC(=O)C34C[C@@H]5C[C@@H](CC(Cl)(C5)C3)C4)cc(O)oc-2c1
|
C32910277_decoy
|
MK14
|
Decoy
| 0
| -8.09397
| -5.5
| -2.49
| -3.924176
| 162,698
|
Cc1cc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)cc2c1O[C@H](C)C2
|
C40022372_decoy
|
MK14
|
Decoy
| 0
| -8.14136
| -6.15
| -1.67
| -4.787642
| 162,159
|
Cc1ccc(-c2ncc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)s2)c(C)c1
|
C61367061_decoy
|
CXCR4
|
Decoy
| 0
| -7.93509
| -6.07
| -0.48
| -5.4642
| 85,816
|
O=C(CSc1nc2ccc([N+](=O)[O-])cc2s1)Nc1ccc(Br)cc1Cl
|
C01131960_decoy
|
MK14
|
Decoy
| 0
| -7.79377
| -5.27
| -1.51
| -3.728619
| 185,885
|
CC(C)(C)OC(=O)N1CCC[C@@H]1CBr
|
C02576139_decoy
|
MK14
|
Decoy
| 0
| -6.44586
| -3.75
| -1.75
| -2.988413
| 171,373
|
O=C(N[C@@H](Cc1ccccc1)C(=O)[O-])/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1
|
C02949117_decoy
|
MK14
|
Decoy
| 0
| -6.07115
| -6.51
| -3.91
| -4.261602
| 179,101
|
COc1ccc([N+](=O)[O-])c2c1N[C@@H](c1c(Cl)cccc1Cl)[C@H]1CC=C[C@H]21
|
C14546615_decoy
|
MK14
|
Decoy
| 0
| -5.6584
| -4.59
| -1.41
| -2.665076
| 175,246
|
Cc1cc2c(c(=O)n1CCc1ccc(O)c(O)c1)[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2
|
C02441883_decoy
|
MK14
|
Decoy
| 0
| -7.49767
| -6.48
| -1.64
| -3.792724
| 180,173
|
O=C(Nc1cccc2nsnc12)C1CCN(c2ccc(-c3cccs3)nn2)CC1
|
C49371965_decoy
|
MK14
|
Decoy
| 0
| -10.0912
| -5.21
| -0.99
| -4.179159
| 175,060
|
CC(C)C[NH+](Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C)C[C@H](O)COCc1ccccc1
|
C35780819_decoy
|
MK14
|
Decoy
| 0
| -6.54592
| -6.43
| -1.45
| -4.17451
| 167,313
|
Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(C(F)(F)F)cc2)c(C)c1
|
C65074805_decoy
|
MK14
|
Decoy
| 0
| -6.7349
| -5.07
| -4.09
| -3.99127
| 166,669
|
NS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1
|
C37370614_decoy
|
MK14
|
Decoy
| 0
| -6.87775
| -4.33
| -1.44
| -3.767563
| 182,290
|
Cc1ccc(NC(=O)c2cc3cc(C(C)(C)C)cc(O)c3o/c2=[NH+]\NS(=O)(=O)c2ccc(C)cc2)cc1
|
C59170412_decoy
|
WEE1
|
Decoy
| 0
| -10.9352
| -9.68
| -2.51
| -9.071773
| 113,798
|
CC(C)c1ccc([C@@H](CNC(=O)NNC(=O)CCc2ccco2)N2CCc3sccc3C2)cc1
|
C58278145_decoy
|
MK14
|
Decoy
| 0
| -9.51423
| -5.69
| -3.92
| -4.581152
| 190,063
|
Cc1occc1C(=O)N/N=C1\CCCc2oc(C(=O)Nc3ccc(/N=N/c4ccccc4)cc3)c(C)c21
|
C40823503_decoy
|
MK14
|
Decoy
| 0
| -8.09664
| -6.28
| -4.69
| -4.187939
| 183,321
|
Cc1c(C(=O)N[C@H](C)C(C)C)sc2nc3n(c(=O)c12)CCCCC3
|
C25974956_decoy
|
MK14
|
Decoy
| 0
| -7.85446
| -7.82
| -0.35
| -7.466988
| 177,489
|
C=CCOC(=O)c1sc2nc(C[NH+](Cc3ccco3)C[C@H](O)COc3ccccc3)[nH]c(=O)c2c1C
|
C35747067_decoy
|
MK14
|
Decoy
| 0
| -7.39793
| -5.56
| -3.53
| -4.901609
| 164,910
|
COc1ccc(C(c2c(C)[nH]c3ccccc23)c2c(C)[nH]c3ccccc23)c(OC)c1OC
|
C15016628_decoy
|
MK14
|
Decoy
| 0
| -6.01599
| -5.87
| -3.16
| -3.356627
| 176,235
|
O[C@@H](CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@H]31)C[NH+]1CCCCCC1
|
C57049735_decoy
|
MK14
|
Decoy
| 0
| -9.6724
| -8
| -0.64
| -8.304677
| 172,406
|
COc1ccc2c(c1)S[C@H](c1cc3c(cc1Cl)OCO3)CCN2Cc1cc[nH]n1
|
C12150861_decoy
|
MK14
|
Decoy
| 0
| -7.35705
| -4.41
| -1.03
| -3.273456
| 172,041
|
OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CCCCCC1
|
CHEMBL277409_active
|
MK14
|
Active
| 1
| -5.43277
| -5.4
| -0.89
| -2.923448
| 157,734
|
CC[C@@H]([NH2+]CCc1c[nH]c2cc(F)ccc12)C(=O)Nc1cc(C)on1
|
C51164889_decoy
|
CXCR4
|
Decoy
| 0
| -8.26473
| -8.9
| -0.36
| -8.372782
| 84,361
|
Cc1nn(C)c2ncc(C(=O)N3C[C@@H](C(=O)NCC(=O)OC(C)C)C4(CC[NH2+]CC4)C3)c(Cl)c12
|
C39678843_decoy
|
MK14
|
Decoy
| 0
| -7.26386
| -5.25
| -2.3
| -4.353152
| 168,648
|
COc1ccc(/C=C2\C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1
|
C39243043_decoy
|
MK14
|
Decoy
| 0
| -9.06154
| -5.81
| -0.81
| -4.535346
| 160,004
|
O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
|
C08432905_decoy
|
MK14
|
Decoy
| 0
| -7.75099
| -6.96
| -2.67
| -4.943781
| 170,025
|
COc1cc(C(=O)NNC(=S)Nc2ccc(C(C)C)cc2)cc(OC)c1Br
|
C15430164_decoy
|
WEE1
|
Decoy
| 0
| -8.9358
| -7.42
| -2.63
| -8.027843
| 114,465
|
Cc1ccc(C)c(CSc2nc(N3CC[NH+](CC(N)=O)CC3)c3c4c(sc3n2)CCCC4)c1
|
C34756413_decoy
|
MK14
|
Decoy
| 0
| -8.52931
| -6.82
| -1.93
| -6.093642
| 180,787
|
CCS(=O)(=O)NCCCNC(=O)NC[C@@]1([NH+](C)C)CCC[C@@H](C)C1
|
C51711548_decoy
|
MK14
|
Decoy
| 0
| -7.4196
| -4.05
| -3.06
| -2.982405
| 189,041
|
O=C(CSc1nc(N2CCc3ccccc3C2)nc2ccccc12)Nc1ccccc1
|
C33274067_decoy
|
MK14
|
Decoy
| 0
| -8.81836
| -7.17
| -3.67
| -6.186707
| 165,498
|
Cc1cccc(CCN(Cc2cc3cc4c(cc3[nH]c2=O)OCO4)S(=O)(=O)c2ccc(Cl)cc2)c1
|
C00923990_decoy
|
MK14
|
Decoy
| 0
| -6.31158
| -6.52
| -3.58
| -4.705517
| 180,373
|
CCOc1ccc(OCC(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)[NH2+]C3(C)C)cc1
|
C38806246_decoy
|
MK14
|
Decoy
| 0
| -8.53743
| -4.85
| -1.67
| -5.183897
| 190,247
|
CC[NH+](CC)[C@H]1CCN([C@@H](C[NH3+])c2ccc(F)cc2F)C1
|
C62978282_decoy
|
CXCR4
|
Decoy
| 0
| -7.88
| -6.61
| -0.87
| -6.89313
| 83,122
|
Cc1ccc(N[C@H](C)c2ccc([N+](=O)[O-])cc2)c(Br)c1
|
C37176826_decoy
|
MK14
|
Decoy
| 0
| -7.4372
| -5.58
| -1.84
| -3.900319
| 188,758
|
Fc1ccccc1[C@@H](Nc1cccc2c1CCCC2)c1nnc(-c2ccccc2)o1
|
C09645691_decoy
|
MK14
|
Decoy
| 0
| -8.86599
| -5.42
| -2.44
| -3.966015
| 163,641
|
CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)NC(=O)C6(C)C)nccc34)ccc2n1
|
CHEMBL576985_active
|
MK14
|
Active
| 1
| -7.18704
| -6.13
| -1.81
| -4.283081
| 157,689
|
CCc1ccc(-n2c([C@H](C)N(CC[NH+](C)C)C(=O)Nc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)cc1
|
C35689334_decoy
|
MK14
|
Decoy
| 0
| -5.80007
| -4.34
| -4.11
| -3.045068
| 162,403
|
Cc1ccc(CN[C@H]2[NH+]=c3ccccc3=N/C2=N\S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
|
C38971605_decoy2
|
MK14
|
Decoy
| 0
| -4.86921
| -6.52
| null | -3.289657
| 172,718
|
COc1ccc(C)cc1C[NH2+][C@@H](C)c1cccc(S(=O)(=O)N(C)C)c1
|
C67010735_decoy
|
CXCR4
|
Decoy
| 0
| -8.56334
| -8.32
| -2.52
| -8.847544
| 85,982
|
Nc1c(NCCc2ccc(Cl)cc2)ccc2scnc12
|
C48765052_decoy
|
MK14
|
Decoy
| 0
| -7.74485
| -5.45
| -0.98
| -3.76397
| 170,307
|
C/C(=N\NC(N)=S)C1=CC[C@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C
|
C12659348_decoy
|
MK14
|
Decoy
| 0
| -8.02894
| -8.94
| -2.75
| -4.525288
| 160,831
|
C=CCn1c(SCC(=O)Nc2ccccc2SCc2cccc(Br)c2)nnc1C(C)C
|
C59910417_decoy
|
MK14
|
Decoy
| 0
| -8.79785
| -4.44
| -2.89
| -4.399006
| 175,769
|
CC[C@H](NC(=S)NC(C)C)[C@H]1c2cc(OC)c(OC)cc2CC[NH+]1Cc1ccccc1C
|
C35674832_decoy
|
MK14
|
Decoy
| 0
| -7.79012
| -5.77
| -2.69
| -4.054581
| 160,798
|
O=C(Cc1ccc(Cl)cc1)NNC(=S)NC(=O)c1ccccc1OCCc1ccccc1
|
C10510935_decoy
|
MK14
|
Decoy
| 0
| -8.39159
| -4.13
| -3.94
| -3.86107
| 178,629
|
O[C@@H](C[NH+]1CCC2(CC1)C[C@H](O)c1ccccc1O2)c1ccc2ccccc2c1
|
C12293577_decoy
|
MK14
|
Decoy
| 0
| -8.92941
| -6.79
| -1.6
| -5.154196
| 158,481
|
O=C(/C=C/c1ccc2c(c1)OCO2)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1
|
C38700013_decoy
|
MK14
|
Decoy
| 0
| -7.80343
| -5.41
| -1.03
| -3.997229
| 167,855
|
O=[N+]([O-])c1ccc(N[C@H]2CCOc3ccccc32)c(Br)c1
|
C37131236_decoy
|
MK14
|
Decoy
| 0
| -6.0449
| -4.51
| -0.99
| -2.748636
| 167,901
|
COc1ccc(OC)c(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2cc(OC)ccc2OC)C=3C#N)c1
|
C13802226_decoy
|
MK14
|
Decoy
| 0
| -6.68398
| -6.11
| -2.59
| -3.513348
| 164,039
|
Cc1ccc([C@H]2c3c(c4ccccc4n3C(=O)c3ccccc3)C(=O)NN2C(=O)c2ccccc2)cc1
|
C01578419_decoy
|
MK14
|
Decoy
| 0
| -4.14742
| -5.22
| -2.26
| -2.737735
| 170,486
|
O=C(CCNC(=O)[C@@H]1C=c2ccccc2=[NH+]1)N[C@H]1Nc2ccccc2S1
|
C63280081_decoy
|
MK14
|
Decoy
| 0
| -7.94298
| -5.66
| -1.35
| -4.386778
| 166,553
|
CC(C)(C)[C@@H]1CC2=C(OC(N)=C(C#N)[C@@H]2c2ccccc2F)/C(=C/c2ccccc2F)C1
|
C08783231_decoy
|
MK14
|
Decoy
| 0
| -6.60021
| -5.74
| -1.81
| -3.073849
| 159,982
|
CC[C@]1(C2CC[NH+](Cc3ccc(OC)cc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O
|
C11880587_decoy
|
MK14
|
Decoy
| 0
| -7.17565
| -5.19
| -4.14
| -4.161092
| 182,678
|
CCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)C)c(OC)c2)cc1OC
|
C21238377_decoy
|
MK14
|
Decoy
| 0
| -7.89104
| -4.94
| -1.63
| -3.724907
| 162,135
|
O=C(NC[C@H](c1ccco1)[NH+]1CCCCC1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)o1
|
C40322105_decoy
|
MK14
|
Decoy
| 0
| -5.40187
| -5.57
| -1.53
| -3.268743
| 165,299
|
O=C1[C@H]([C@H]2NCCC3=c4ccccc4=[NH+][C@@H]32)[C@@H](O)N(c2ccccc2)C(=O)N1c1ccccc1
|
C63373911_decoy
|
MK14
|
Decoy
| 0
| -5.89678
| -5.48
| -3.39
| -3.021414
| 166,650
|
O=C1OC(c2ccc(Cl)cc2Cl)=N/C1=C/c1ccc(Cl)c([N+](=O)[O-])c1
|
C03338094_decoy
|
MK14
|
Decoy
| 0
| -8.73547
| -8.06
| -0.23
| -6.989793
| 193,253
|
CCCSc1nc2n(n1)[C@H](c1ccc(Br)o1)C(C(=O)Nc1ccc(C)cc1)=C(C)N2
|
C40982589_decoy
|
WEE1
|
Decoy
| 0
| -7.47702
| -8.48
| -4.98
| -7.424372
| 115,893
|
C[NH2+]CC1(C[NH+](C)Cc2cc(Br)cs2)CCOCC1
|
C52182807_decoy
|
CXCR4
|
Decoy
| 0
| -8.60507
| -5.82
| -1.21
| -7.370713
| 85,863
|
CCN(CC)c1ccc([C@@H]2Nc3ccc(S(N)(=O)=O)cc3[C@@H]3C=CC[C@H]32)cc1
|
C20696775_decoy
|
WEE1
|
Decoy
| 0
| -9.17275
| -8.73
| -2.6
| -7.280599
| 113,416
|
CN(C)c1ccc(C2=NO[C@@H](C[NH+](Cc3cccc(Cl)c3)C[C@H](O)COc3ccccc3)C2)cc1
|
C36146723_decoy
|
MK14
|
Decoy
| 0
| -8.16231
| -6.34
| -4.81
| -4.658957
| 161,947
|
O=C(NCCCc1nc2c(s1)CCCC2)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
|
C66141175_decoy
|
MK14
|
Decoy
| 0
| -7.66236
| -5.49
| -3.86
| -4.014261
| 169,768
|
COc1cc(/C=C(\C#N)[C@H]2[NH+]=c3ccc(C)cc3=[NH+]2)ccc1OCc1ccccc1
|
C39252990_decoy
|
CXCR4
|
Decoy
| 0
| -7.25396
| -7.75
| -1.28
| -6.658393
| 83,548
|
CNS(=O)(=O)c1cc(NCc2cccc3cccnc23)cc(C(=O)Nc2cccc(SC)c2)c1
|
C14535699_decoy
|
WEE1
|
Decoy
| 0
| -10.8965
| -10.16
| -3.5
| -11.977679
| 114,564
|
Cc1ccc(CCNC(=O)[C@H]2CN(C(=O)[C@H](Oc3ccccc3)C(C)C)CC23CC[NH2+]CC3)c(C)c1
|
C39667171_decoy
|
MK14
|
Decoy
| 0
| -8.75252
| -5.83
| -3.2
| -4.766615
| 189,505
|
CCN(C(=O)c1oc2c(c1C)/C(=N/N=C(\[O-])C(F)(F)C(F)(F)C(F)(F)F)CCC2)c1cccc(C)c1
|
C40823293_decoy
|
WEE1
|
Decoy
| 0
| -7.17697
| -9.16
| -2.91
| -6.804303
| 111,886
|
O=S(=O)(NC[C@@H](c1ccco1)[NH+]1CCN(c2ccccc2)CC1)c1cc(F)ccc1F
|
C08584758_decoy
|
MK14
|
Decoy
| 0
| -8.49897
| -5.52
| -3.76
| -4.63319
| 192,350
|
Cc1[nH]c2ccccc2c1C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]
|
C44909926_decoy
|
MK14
|
Decoy
| 0
| -5.4043
| -7.36
| -2.83
| -3.972047
| 186,257
|
COc1ccc2c(c1)=C(CCNC(=O)CC[C@H]1C(=O)Oc3cc4oc(C)c(C)c4cc3[C@@H]1C)C[NH+]=2
|
C63385327_decoy
|
MK14
|
Decoy
| 0
| -8.36902
| -6.2
| -3.25
| -4.145525
| 164,864
|
Cc1ccc(Cn2c(N3CC[NH+](Cc4cc(C)ccc4C)CC3)nc3sc4c(c3c2=O)CCCC4)c(C)c1
|
C34747347_decoy
|
MK14
|
Decoy
| 0
| -7.77524
| -5.55
| -3.95
| -3.338864
| 172,448
|
O=C1/C(=N\O)c2c(CCc3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2
|
CHEMBL559885_active
|
MK14
|
Active
| 1
| -7.06898
| -6.04
| -1.83
| -4.010403
| 157,606
|
COc1ccc2c(c1)=C1CCN(C(=O)Nc3ccccc3C)[C@H](c3ccc(C)cc3)[C@H]1[NH+]=2
|
C63573365_decoy
|
MK14
|
Decoy
| 0
| -5.38722
| -5.47
| -2.01
| -3.072841
| 172,163
|
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