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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CCC[C@H](c1nnnn1Cc1ccccc1)[NH+](Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C1CCCC1
|
C13499399_decoy
|
MK14
|
Decoy
| 0
| -7.00187
| -5.11
| -4
| -3.49513
| 181,547
|
CN(C)S(=O)(=O)c1cc(C(=O)NCCC2=c3ccccc3=[NH+]C2)c(Cl)cc1Cl
|
C63232975_decoy
|
MK14
|
Decoy
| 0
| -8.36557
| -4.76
| -2.08
| -4.775572
| 192,414
|
CC(C)CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4ccccc4)nn32)cc1
|
C54642438_decoy
|
MK14
|
Decoy
| 0
| -9.25817
| -5.94
| -3.88
| -4.950932
| 184,915
|
CCN(CC)C(=O)Nc1ccc([C@@H](C)NC(=O)N2CCSCC2)cc1
|
C47127895_decoy
|
MK14
|
Decoy
| 0
| -7.20158
| -5.25
| -2.27
| -3.673747
| 178,795
|
CC(/C=C/c1ccc(N(C)C)cc1)=N/NC(=[NH2+])S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O
|
C12378883_decoy
|
MK14
|
Decoy
| 0
| -8.50382
| -5.33
| -2.09
| -4.033234
| 174,310
|
COc1ccc(CCN(C(=S)Nc2cc(C(F)(F)F)ccc2Cl)C2CC[NH+](C)CC2)cc1OC
|
C59081001_decoy
|
WEE1
|
Decoy
| 0
| -8.80669
| -9.09
| -2.54
| -9.635396
| 116,548
|
C[C@H]([NH2+]Cc1cccc2c1OCCO2)c1ccc(N2CC[NH+](C)CC2)cc1
|
C67250605_decoy
|
CXCR4
|
Decoy
| 0
| -8.66413
| -7.79
| -2
| -8.318928
| 85,286
|
CC[C@H](C)[C@H]([NH3+])C(=O)Nc1sc2c(c1C#N)CCCCC2
|
C40853319_decoy
|
CXCR4
|
Decoy
| 0
| -9.23818
| -7.69
| -1.02
| -8.924208
| 84,709
|
Cc1c(C(=O)N(Cc2ccccc2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)oc2ccccc12
|
C09981885_decoy
|
MK14
|
Decoy
| 0
| -5.40924
| -4.79
| -1.33
| -3.716978
| 181,978
|
O=C(COc1ccccc1-c1ccccc1)NNC(=O)CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2
|
C17202292_decoy
|
MK14
|
Decoy
| 0
| -8.42602
| -5.52
| -5.24
| -5.120748
| 178,545
|
Oc1ccccc1[C@@H]1CCC[C@]2(CCC[C@H](c3ccccc3O)N2Br)C1
|
C39524942_decoy
|
MK14
|
Decoy
| 0
| -8.77462
| -4.92
| -1.34
| -3.578238
| 160,010
|
CCc1ccc2c(c1)[C@@]1([NH2+][C@H](Cc3ccccc3)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2
|
C12882374_decoy
|
MK14
|
Decoy
| 0
| -6.65842
| -5.77
| -0.81
| -3.317461
| 160,782
|
CCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1
|
C09678759_decoy
|
MK14
|
Decoy
| 0
| -7.12472
| -4.87
| -1.24
| -3.391136
| 166,081
|
Cc1ccc(C(=O)c2oc3ccccc3c2NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)cc1
|
C40987611_decoy
|
MK14
|
Decoy
| 0
| -7.81042
| -6.09
| -2.66
| -4.401492
| 182,064
|
COc1cc([C@@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2CCO)cc(Br)c1O
|
C09243475_decoy
|
MK14
|
Decoy
| 0
| -7.1522
| -5.47
| -2.92
| -3.555857
| 176,609
|
O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)NC(=O)c1cccs1
|
C13127592_decoy
|
MK14
|
Decoy
| 0
| -9.74181
| -6.87
| -2.34
| -6.21375
| 184,787
|
O=C(CSc1n[nH]c(NN=C2CCCC2)n1)Nc1nnc(SCc2ccc(Cl)cc2)s1
|
C59040491_decoy
|
MK14
|
Decoy
| 0
| -9.88025
| -5.88
| -2.78
| -5.042216
| 162,265
|
COC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)c2C(N)=O)C1
|
C09325319_decoy
|
WEE1
|
Decoy
| 0
| -9.72798
| -11.07
| -1.87
| -8.459939
| 113,967
|
Cc1ccc(C)c(S(=O)(=O)/N=C2\[NH+]=c3ccccc3=[NH+][C@@H]2Nc2ccc(Cl)c(Cl)c2)c1
|
C38971438_decoy
|
MK14
|
Decoy
| 0
| -6.02325
| -5.06
| -4.18
| -2.951787
| 189,393
|
CC(=O)Nc1cccc([C@@H](C)NC(=O)C(=O)C2=c3ccccc3=[NH+][C@H]2C)c1
|
C63405723_decoy
|
WEE1
|
Decoy
| 0
| -7.71029
| -10
| -2.47
| -8.284682
| 112,236
|
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccccn2)N2NC(SCc3ccccc3)=NC2=[NH+]1
|
C09781159_decoy
|
WEE1
|
Decoy
| 0
| -8.2613
| -5.78
| -1.88
| -5.049424
| 112,124
|
COC(=O)[C@@H]1CC2=C3CC=CC=C3N=C2[C@H]2C[C@@H]([NH+]3CC[C@@H](O)C3)C[C@@H](c3ccccc3F)N21
|
C39560927_decoy
|
MK14
|
Decoy
| 0
| -6.78393
| -6.33
| -3.11
| -3.856955
| 168,546
|
CCc1ccc(NC(=O)CN2C(=O)C=C(c3ccc(C)cc3C)Nc3ccccc32)cc1
|
C64956206_decoy
|
MK14
|
Decoy
| 0
| -9.34884
| -8.33
| -1.77
| -9.730565
| 176,071
|
Cc1nn2c(=O)/c(=C/c3ccccc3)c(=O)[nH]c2c1-c1ccccc1
|
C22607122_decoy
|
MK14
|
Decoy
| 0
| -7.86169
| -5.04
| -0.72
| -2.995732
| 164,642
|
O=C(/C=C/c1ccccc1)NCC(=O)Nc1ccc(Br)cc1
|
C08205901_decoy
|
MK14
|
Decoy
| 0
| -7.69125
| -4.87
| -2.29
| -4.074261
| 177,878
|
COc1ccc([C@H]2Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3[C@@H]3C=CC[C@@H]23)cc1O
|
C20689968_decoy
|
WEE1
|
Decoy
| 0
| -9.77745
| -6.33
| -1.76
| -5.403463
| 114,467
|
CC[C@H](C)NC(=S)NC(=O)c1cc(Br)ccc1OC(C)C
|
C10120707_decoy
|
MK14
|
Decoy
| 0
| -7.89984
| -5.69
| -4.56
| -3.380408
| 178,338
|
NC(=O)c1c(NC(=O)CN2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)sc2c1CCCC2
|
C16524657_decoy
|
MK14
|
Decoy
| 0
| -9.40263
| -6.57
| -3.28
| -5.915852
| 163,507
|
Cc1ccc(Cl)cc1NC(=S)Nc1cc(S(=O)(=O)N2CCC(C)CC2)ccc1N1CCC(C)CC1
|
C20724300_decoy
|
MK14
|
Decoy
| 0
| -9.34117
| -6.2
| -2.44
| -4.503207
| 183,694
|
Cc1ccccc1[C@@H]1N=C(CN2CCCC[C@@H]2C2[NH+]=c3ccccc3=[NH+]2)[C@H](C)O1
|
C64152421_decoy
|
MK14
|
Decoy
| 0
| -6.87369
| -6.21
| -2.68
| -3.711891
| 186,868
|
CC1CCN(c2nc[nH+]c(NN(c3ccccc3)c3ccccc3)c2N)CC1
|
C40732839_decoy
|
MK14
|
Decoy
| 0
| -8.45672
| -5.29
| -2.56
| -4.488275
| 167,000
|
O=C(N/N=C/c1ccc(Sc2ccc(Cl)cc2)o1)c1cccc(Cl)c1
|
C13893357_decoy
|
MK14
|
Decoy
| 0
| -8.52935
| -6.99
| -1.32
| -4.745053
| 163,647
|
[NH3+][N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1
|
C34955919_decoy
|
WEE1
|
Decoy
| 0
| -6.53475
| -7.38
| -3.66
| -4.254708
| 112,615
|
CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2ccc(F)c(Br)c2)NC(=O)N1C
|
C57458354_decoy
|
WEE1
|
Decoy
| 0
| -8.87313
| -9
| -2.63
| -8.311857
| 116,696
|
O=C(CS[C@@H]1N[NH2+]NN1c1ccc(Cl)cc1)N/N=C/[C@H]1C=NN=C1c1ccccc1
|
C39280315_decoy
|
MK14
|
Decoy
| 0
| -8.27484
| -6.07
| -1.67
| -5.278856
| 183,601
|
COc1ccc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1Br
|
C01022960_decoy
|
MK14
|
Decoy
| 0
| -6.39273
| -5.82
| -2.05
| -3.02965
| 185,096
|
CC(=O)C1=C(C)NC(SCC(=O)c2ccc(Cl)c(Cl)c2)=C(C#N)[C@H]1c1ccc(Cl)cc1
|
C02921680_decoy
|
MK14
|
Decoy
| 0
| -8.71282
| -5.26
| -3.32
| -4.823434
| 179,490
|
C#CCSc1nc(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)[nH]1
|
C05081883_decoy
|
MK14
|
Decoy
| 0
| -8.39939
| -5.71
| -1.17
| -9.020969
| 171,175
|
CCOC(=O)C1=C(C)[C@H](c2ccc(Cl)cc2)NC(=S)N1
|
C08986726_decoy
|
MK14
|
Decoy
| 0
| -8.24335
| -5.41
| 0.11
| -4.089005
| 184,178
|
COc1ccc(C)cc1CS(=O)(=O)[C@@H](C)C(=O)Nc1ccccc1
|
C44642721_decoy
|
CXCR4
|
Decoy
| 0
| -7.52814
| -8.05
| -1.84
| -3.849463
| 84,416
|
N#Cc1cc([N+](=O)[O-])ccc1Sc1nc2cc(Cl)ccc2s1
|
C24067683_decoy
|
MK14
|
Decoy
| 0
| -8.10672
| -4.84
| -0.47
| -4.291138
| 187,566
|
NC(=O)c1c(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)sc2c1CCC2
|
C09011259_decoy
|
MK14
|
Decoy
| 0
| -7.2878
| -7.41
| -3.03
| -4.528971
| 191,175
|
Cn1c(SCc2nc(N)nc(Nc3ccc(F)cc3)n2)nnc1C1CC1
|
C14129171_decoy
|
MK14
|
Decoy
| 0
| -7.16469
| -7.29
| -2.21
| -4.751803
| 184,282
|
CCCCCCNC(=O)C[C@H](c1ccc(Cl)c(Cl)c1)c1c[nH]c2ccccc12
|
C35552363_decoy
|
MK14
|
Decoy
| 0
| -6.47899
| -6.9
| -3.56
| -4.124997
| 177,958
|
CC(C)/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1ccc2c(c1)OCCO2
|
C12565715_decoy
|
MK14
|
Decoy
| 0
| -6.5625
| -4.71
| -0.81
| -3.046963
| 181,288
|
Cc1cc2cc([C@H](c3nnnn3C3CCCCC3)[NH+]3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1C
|
C06194948_decoy
|
MK14
|
Decoy
| 0
| -6.53089
| -5.85
| -1.52
| -3.231208
| 176,185
|
O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)Nc1ccc(C(=O)c3ccccc3)cc1N2
|
C09554156_decoy
|
MK14
|
Decoy
| 0
| -7.40878
| -6.7
| -3.03
| -4.180845
| 187,679
|
C[C@@H]([NH3+])[C@H](c1ccc(Br)cc1)N1CC[NH+](C(C)(C)C)CC1
|
C42954420_decoy
|
CXCR4
|
Decoy
| 0
| -8.5361
| -6.51
| -0.65
| -7.87641
| 83,294
|
CC1=C(C#N)[C@@H](NC(=O)CSc2n[nH]c(N)n2)N(c2ccc(F)cc2)[C@H]1C
|
C39792328_decoy
|
MK14
|
Decoy
| 0
| -5.65483
| -5.25
| -2.71
| -3.24978
| 163,610
|
[NH3+][C@@H](CO)Cc1coc2c(Br)cc(Br)cc2c1=O
|
C44464493_decoy
|
MK14
|
Decoy
| 0
| -7.81012
| -4.14
| -1.18
| -3.279695
| 160,247
|
CC(C)[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2ccc4ccccc4c2)N3)C1
|
C04554097_decoy
|
MK14
|
Decoy
| 0
| -8.90717
| -5.81
| -0.57
| -4.146568
| 173,624
|
CCOC(=O)C1=C(Nc2ccccc2CC)S/C(=C/c2cccc(OC)c2O)C1=O
|
C35777053_decoy
|
MK14
|
Decoy
| 0
| -9.31039
| -5.12
| -1.92
| -5.21945
| 168,951
|
Cc1ccc2c(c1)C(c1ccccc1)=N[C@H](OC1CCCCC1)C(=O)N2
|
C33580793_decoy
|
MK14
|
Decoy
| 0
| -6.18152
| -5.18
| -2
| -2.81014
| 159,756
|
O=C1Nc2ccc(Br)cc2/C1=N\NC(=S)Nc1cccc(O)c1
|
C13123395_decoy
|
MK14
|
Decoy
| 0
| -8.84779
| -5.38
| -1.5
| -3.698434
| 158,070
|
CC[C@@H]1CCCC[C@H]1n1nnnc1-c1cc(N)cc(N)c1
|
C49122202_decoy
|
WEE1
|
Decoy
| 0
| -7.28
| -9.12
| -2.23
| -7.725529
| 112,736
|
CCOc1ccc([C@@](O)([C@H](C)[NH3+])C(F)(F)F)cc1OCC
|
C62784465_decoy
|
CXCR4
|
Decoy
| 0
| -6.56575
| -6.47
| -3.2
| -3.290185
| 84,733
|
C(=C/CN1CCC([NH+]2CCCC2)CC1)\CN1CCC([NH+]2CCCC2)CC1
|
C66532896_decoy
|
CXCR4
|
Decoy
| 0
| -9.64158
| -6.61
| -3.14
| -3.581918
| 85,534
|
O=C(NC[C@H](c1cccs1)[NH+]1CCCC1)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1
|
C40323070_decoy
|
MK14
|
Decoy
| 0
| -8.16918
| -4.96
| -4.28
| -3.964124
| 163,809
|
O=C1NC(=O)/C(=C\c2ccc(N3CCCCC3)cc2)S1
|
C07154883_decoy
|
MK14
|
Decoy
| 0
| -7.19942
| -4.35
| -0.99
| -3.422233
| 163,677
|
CCn1c(SCc2cn3cccc(C)c3n2)nc2ccccc21
|
C07153835_decoy
|
MK14
|
Decoy
| 0
| -5.29722
| -4.51
| -1.23
| -2.503118
| 191,435
|
Cc1cc(O)c([C@H]2OC(=O)c3ccccc32)c(=O)n1C[C@@H]1CCCO1
|
C09355659_decoy
|
MK14
|
Decoy
| 0
| -7.37319
| -6.09
| -0.76
| -4.211213
| 171,279
|
C=C[C@]1(C)C[C@@H](OC(=O)CSCC[NH+](CC)CC)[C@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@@H]2C)[C@@H](C)[C@@H]1O
|
C25757055_decoy
|
MK14
|
Decoy
| 0
| -5.48239
| -4.17
| -4.45
| -2.768442
| 161,535
|
CC(C)(C)C[C@@H]1CCCN1C(=O)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
|
C61771162_decoy
|
MK14
|
Decoy
| 0
| -6.73603
| -4.62
| -2.71
| -3.023983
| 161,415
|
Cc1ccc([C@H](CC(=O)[O-])NC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1
|
C13180572_decoy
|
WEE1
|
Decoy
| 0
| -8.69491
| -9.24
| -2.31
| -11.81844
| 111,410
|
Cc1cc(C)cc(OCCn2cc(/C=N/NC(N)=S)c3ccccc32)c1
|
C04663185_decoy
|
MK14
|
Decoy
| 0
| -10.3466
| -7.76
| -2.63
| -9.862045
| 187,327
|
CCC[C@H](C)NC(=O)[C@H](C)Oc1ccc(CC[NH3+])cc1Cl
|
C43490826_decoy
|
CXCR4
|
Decoy
| 0
| -8.11791
| -6.77
| -1.73
| -7.752366
| 84,566
|
CC1=[NH+][C@H](C[NH+]2CCC(C3=c4ccccc4=[NH+]C3)CC2)ON1
|
C64188117_decoy
|
CXCR4
|
Decoy
| 0
| -8.56907
| -6.21
| -1.2
| -5.700741
| 83,780
|
CC(C)c1cc(C(=O)N/N=C/c2ccc(Cl)s2)c(O)c(C(C)C)c1
|
C02110434_decoy
|
MK14
|
Decoy
| 0
| -9.69734
| -4.46
| -3.13
| -4.174539
| 179,340
|
CCOc1cc(/C=C(/C#N)C(=O)c2ccsc2)cc(Br)c1OC
|
C44027889_decoy
|
MK14
|
Decoy
| 0
| -9.11302
| -4.72
| -0.7
| -5.289673
| 174,663
|
CCCC[C@H](Nc1ccc2c(c1)NC(=O)CO2)C(=O)Nc1cc(C)on1
|
C66608785_decoy
|
MK14
|
Decoy
| 0
| -8.67662
| -6.46
| -2
| -4.570325
| 182,767
|
NC(=O)c1cccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
|
C14558964_decoy
|
MK14
|
Decoy
| 0
| -7.73154
| -6.1
| -1.02
| -4.322449
| 190,678
|
CCOC(=O)N1CCc2c(sc3c2c(=O)n(Cc2ccccc2)c(=O)n3CC(=O)N[C@@H](C)CC)C1
|
C09960211_decoy
|
MK14
|
Decoy
| 0
| -5.59935
| -5.24
| -2.88
| -3.896745
| 170,128
|
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)[C@@H]2CC(=O)N(c3ccccc3F)C2)C1=O
|
C12899684_decoy
|
WEE1
|
Decoy
| 0
| -6.97805
| -5.8
| -1.51
| -4.438622
| 112,411
|
O=C1N[C@](Cc2ccccc2)(C2CC[NH+](Cc3ccc(CO)o3)CC2)C(=O)N1CCc1ccccn1
|
C14970015_decoy
|
MK14
|
Decoy
| 0
| -8.14557
| -6.78
| -4.42
| -6.209971
| 162,331
|
CCCCn1c(N2CC[NH+](CC)CC2)c(/C=C2/SC(=S)N(C3CCCC3)C2=O)c(C)c(C#N)c1=O
|
C33812686_decoy
|
MK14
|
Decoy
| 0
| -5.47141
| -6.33
| -1.81
| -4.941241
| 192,799
|
C[NH+]1CCN(c2ccc(NC[C@H]3C=c4ccccc4=[NH+]C3=O)cc2)CC1
|
C38789842_decoy
|
CXCR4
|
Decoy
| 0
| -7.13513
| -8.33
| -3.11
| -7.260867
| 85,144
|
CCN(Cc1ccccc1C(F)(F)F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C10431364_decoy
|
MK14
|
Decoy
| 0
| -4.83895
| -5.36
| -0.62
| -2.861203
| 159,632
|
CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccc(OC)cc4s3)[C@@H]2c2cccc(O)c2)cc1
|
C33546582_decoy
|
MK14
|
Decoy
| 0
| -9.30017
| -4.35
| -2.17
| -4.712035
| 165,033
|
CC[C@@H](c1nnnn1Cc1ccco1)[NH+](Cc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O
|
C13063946_decoy
|
MK14
|
Decoy
| 0
| -6.78311
| -5.54
| -1.68
| -3.624746
| 182,686
|
C[NH+](CCC(=O)Nc1sc2c(c1C#N)CCC2)CC(=O)Nc1ccccc1Br
|
C23038708_decoy
|
MK14
|
Decoy
| 0
| -9.19819
| -5.18
| -1.62
| -4.983838
| 178,977
|
C[C@H]1[NH+]=c2ccccc2=C1C(=O)[C@@H](C)OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
|
C63908735_decoy
|
MK14
|
Decoy
| 0
| -7.22242
| -6.79
| -2.85
| -4.360783
| 171,067
|
COc1ccccc1C[C@@H](C)NC(=O)[C@H]1CN(C(=O)c2c(C)noc2-c2cc(C)on2)CC12CC[NH2+]CC2
|
C39686668_decoy
|
MK14
|
Decoy
| 0
| -6.19039
| -6.62
| -3.58
| -3.742798
| 162,858
|
C[C@@H]1CCC[C@](CNC(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)([NH+](C)C)C1
|
C52502423_decoy
|
MK14
|
Decoy
| 0
| -9.12937
| -5.43
| -4.24
| -3.601937
| 183,657
|
COc1cc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCc2ccccc2)cc(Br)c1O
|
C35488389_decoy
|
MK14
|
Decoy
| 0
| -6.27908
| -5.08
| -2.23
| -3.121618
| 179,553
|
C#Cc1cccc(NC(=O)c2ccc(N)c([N+](=O)[O-])c2)c1
|
C24434376_decoy
|
WEE1
|
Decoy
| 0
| -5.82883
| -4.56
| -2.15
| -3.68868
| 112,555
|
Cc1ccc(NC(=O)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)[C@H](C(=O)NC[C@@H]3CCCO3)C2)cc1
|
C43260174_decoy
|
WEE1
|
Decoy
| 0
| -7.68224
| -9.79
| -3.93
| -8.928984
| 114,042
|
C[C@H](CC(=O)NCc1cc(F)cc(Br)c1)NC(=O)C1CCCCC1
|
C66331511_decoy
|
MK14
|
Decoy
| 0
| -8.04523
| -5.66
| -1.72
| -4.074387
| 169,920
|
CC[NH+]1CCN(c2oc(-c3ccccc3F)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
|
C40178397_decoy
|
MK14
|
Decoy
| 0
| -7.53422
| -5.7
| -0.96
| -4.215387
| 166,848
|
CCCS(=O)(=O)Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2C[NH+](Cc2cn(C)c3ccccc23)C1
|
C03841457_decoy
|
MK14
|
Decoy
| 0
| -8.12804
| -4.95
| -3.03
| -4.738315
| 171,486
|
C[C@@H]1CCC[NH+](Cc2csc(NC(=O)[C@H](C)NC(=O)Cc3cccc4ccccc34)n2)C1
|
C24886652_decoy
|
MK14
|
Decoy
| 0
| -9.4247
| -5.67
| -4.04
| -5.7331
| 190,138
|
CCCCN1C(=O)C2=NN=C(c3ccccc3O)[C@@H]2[C@@H]1c1cccc(O)c1
|
C06752998_decoy
|
MK14
|
Decoy
| 0
| -5.27171
| -4.96
| -2.23
| -2.859975
| 178,809
|
COc1cc2c(cc1[C@H]1NC(=[NH2+])Nc3nc4ccccc4n31)O[C@@H](C)C2
|
C18053906_decoy
|
MK14
|
Decoy
| 0
| -7.86937
| -4.78
| -2.71
| -3.035815
| 166,551
|
[H]/N=C(\N)S[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)[C@@H](OS(=O)(=O)c4ccc(C)cc4)CC[C@@H]32)C1
|
C16923625_decoy
|
WEE1
|
Decoy
| 0
| -8.6902
| -5.98
| -2.89
| -5.355288
| 115,327
|
C[C@@H](Cc1ccccc1F)NC(=O)[C@@H]1CN(C(=O)c2ccc3ccccc3n2)CC12CC[NH2+]CC2
|
C39687190_decoy
|
MK14
|
Decoy
| 0
| -7.41599
| -4.82
| -3.31
| -4.589896
| 161,761
|
N#CC1=C(N)C(C#N)(C#N)[C@@H](c2ccc3ccccc3c2)[C@H]2CCCC=C12
|
C23379426_decoy
|
MK14
|
Decoy
| 0
| -6.77098
| -5.22
| 0.04
| -2.612485
| 187,444
|
CC(C)Oc1ccc(Cc2c(Cl)nc(N)nc2Cl)cc1
|
C26952746_decoy
|
MK14
|
Decoy
| 0
| -8.81478
| -4.61
| -0.57
| -4.244797
| 187,447
|
C[C@@H](CC[NH+](C)C)NC(=O)NNC(=O)CC12CC3CC(CC(C3)C1)C2
|
C62506980_decoy
|
CXCR4
|
Decoy
| 0
| -8.75287
| -6.92
| -3.03
| -3.910417
| 84,370
|
Cc1cccc(NCC(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c1
|
C00223347_decoy
|
MK14
|
Decoy
| 0
| -8.35466
| -5.07
| -1.37
| -4.752931
| 187,025
|
O[C@H](C[NH+]1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(Cl)cc1
|
C12292445_decoy
|
MK14
|
Decoy
| 0
| -5.81803
| -5.96
| -1.16
| -3.594987
| 157,778
|
O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=S)NC(=O)c1ccccc1OCCc1ccccc1
|
C10510795_decoy
|
MK14
|
Decoy
| 0
| -5.94966
| -6.53
| -2.35
| -3.935337
| 184,997
|
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