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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CN(C)S(=O)(=O)c1ccc2[nH]/c(=N\C(=O)c3ccc4ccccc4n3)sc2c1
|
C09015594_decoy
|
MK14
|
Decoy
| 0
| -8.27257
| -5.41
| -1.2
| -3.762928
| 161,320
|
CN(C)C(=O)NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCC2
|
C44452689_decoy
|
MK14
|
Decoy
| 0
| -7.55657
| -5.21
| -1.55
| -3.754233
| 175,352
|
O=C(N/N=C/c1ccc(OC(=O)c2sc3ccccc3c2Cl)cc1)c1ccc(Br)o1
|
C04209876_decoy
|
MK14
|
Decoy
| 0
| -7.55808
| -6.31
| -1.7
| -3.968655
| 184,872
|
CCC[C@H](NC(=O)Cc1cccc(OC)c1)C(=O)NC1[NH+]=c2ccccc2=[NH+]1
|
C65306003_decoy
|
CXCR4
|
Decoy
| 0
| -7.61934
| -8.04
| -1.7
| -7.451029
| 82,779
|
CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2cc(Br)cc(OC)c2O)N3)C1
|
C08919543_decoy
|
MK14
|
Decoy
| 0
| -7.75826
| -5.67
| -0.71
| -3.621691
| 165,529
|
CCC[C@@H](C(=O)Nc1c(Cl)cc(Br)cc1Cl)C(N)=S
|
C44834428_decoy
|
MK14
|
Decoy
| 0
| -9.0908
| -5.88
| -0.91
| -8.10614
| 165,903
|
CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)Nc3nc(SCc4ccccc4)nn32)ccc1O
|
C54641030_decoy
|
MK14
|
Decoy
| 0
| -7.23811
| -5.74
| -1.72
| -4.300851
| 186,970
|
COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)NC[C@@H](c2ccccc2)c2c[nH]c3ccccc23)cc1
|
C36697818_decoy
|
MK14
|
Decoy
| 0
| -7.05582
| -7.05
| -3.61
| -4.247221
| 160,764
|
NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCN(c2ccc(F)cc2)C1=O
|
C64760486_decoy
|
MK14
|
Decoy
| 0
| -7.07055
| -6.28
| -1.24
| -4.98106
| 173,761
|
C[C@@H](C[NH2+]Cc1ccc([N+](=O)[O-])cc1Br)C[NH+]1CCCC1
|
C62071778_decoy
|
MK14
|
Decoy
| 0
| -6.14131
| -3.53
| -2.54
| -3.741895
| 167,998
|
O=c1c2c3c(sc2ncn1Cc1ccccn1)C[C@H]([NH2+]Cc1cc(C(F)(F)F)ccc1F)CC3
|
C11790524_decoy
|
MK14
|
Decoy
| 0
| -8.67459
| -7.84
| -1.93
| -5.994128
| 173,130
|
COCc1ccc(C[NH+]2CCC3(CC2)C[C@@H]3C(=O)NCC2(c3ccccc3)CCCC2)o1
|
C12245914_decoy
|
MK14
|
Decoy
| 0
| -7.96535
| -5.55
| -1.54
| -4.05765
| 188,829
|
C[C@H]1CCc2c(sc3nc(SCC(=O)NN4C(=O)N[C@](C)(c5ccccc5)C4=O)nc(N)c23)C1
|
C22574530_decoy
|
MK14
|
Decoy
| 0
| -9.00525
| -5.86
| -1.75
| -4.92829
| 191,949
|
COc1cc2c(cc1OC)C(=O)N(CC(=O)N[C@@H](C(=O)/N=c1\[nH]c(C)cs1)C(C)C)CN2
|
C38581634_decoy
|
MK14
|
Decoy
| 0
| -8.839
| -5.39
| -2.59
| -4.376834
| 181,858
|
CCC1(CC)NC(=O)N(CC(=O)NNC(=S)N[C@H]2CCC[C@@H](C)[C@H]2C)C1=O
|
C58071467_decoy
|
MK14
|
Decoy
| 0
| -7.29018
| -4.42
| -3.82
| -3.766257
| 190,663
|
OC1=Nc2ccccc2CC[C@@H]1SC(=S)N1CCCCCC1
|
C39979238_decoy
|
MK14
|
Decoy
| 0
| -6.02105
| -4.3
| -3.05
| -2.61115
| 173,453
|
C=CCSc1ccccc1NC(=O)C[NH+]1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl
|
C26603911_decoy
|
MK14
|
Decoy
| 0
| -8.42791
| -5.18
| -0.85
| -4.35656
| 157,965
|
Cc1sc2nc(CS[C@@H](C)C(=O)NNC(=O)[C@@H](C)Oc3ccccc3F)[nH]c(=O)c2c1C
|
C17640254_decoy
|
MK14
|
Decoy
| 0
| -8.43573
| -6.45
| -3
| -5.48615
| 164,138
|
CCOC(=O)[NH+]=c1ccc2c(COC(=O)Cn3c(C(F)(F)F)nc4ccccc43)cc(O)oc-2c1
|
C26585813_decoy
|
MK14
|
Decoy
| 0
| -9.03812
| -6.09
| -2.83
| -5.876067
| 190,196
|
CC(C)c1ccc(/C=N/NC(=O)[C@H]2C=C(c3ccc(Cl)cc3Cl)N=N2)cc1
|
C39579070_decoy
|
MK14
|
Decoy
| 0
| -8.66077
| -5.4
| -2.24
| -4.471017
| 175,260
|
Cc1cccc(OC[C@H]2c3ccsc3CCN2C(=O)C[NH+](CC(C)C)C[C@H](O)c2ccccc2)c1
|
C35778563_decoy
|
MK14
|
Decoy
| 0
| -9.10284
| -7.42
| -3.53
| -7.30979
| 161,557
|
Cc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)cc1C
|
C10010863_decoy
|
WEE1
|
Decoy
| 0
| -10.6166
| -9.53
| -4.82
| -9.09302
| 113,860
|
CC[C@H]([NH3+])[C@@H](c1cccc(Br)c1)n1cc[nH+]c1
|
C43022046_decoy
|
CXCR4
|
Decoy
| 0
| -8.46748
| -7.55
| -1.49
| -10.697994
| 83,195
|
O=C(C[NH+]1CCN2c3ccccc3C[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)[C@H]2C1)N1CCCC1
|
C35554354_decoy
|
MK14
|
Decoy
| 0
| -7.80763
| -5.69
| -2.35
| -3.869154
| 166,798
|
Cc1cccc(CN2C(=O)O[C@H](c3ccc(NC(=O)C(C)C)cc3)[C@H]2C(=O)Nc2cccc(F)c2)c1
|
C35752367_decoy
|
WEE1
|
Decoy
| 0
| -9.22256
| -6.03
| -3.6
| -6.879023
| 115,882
|
C=CCNC(=S)NNC(=O)[C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1cccs1
|
C64220473_decoy
|
MK14
|
Decoy
| 0
| -7.65189
| -3.91
| -3.02
| -3.758594
| 183,666
|
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
|
C43758411_decoy
|
MK14
|
Decoy
| 0
| -9.01383
| -5.6
| -2.75
| -5.062696
| 166,113
|
COC(=O)C1(NC(=O)c2cc(Cl)ccc2Cl)CCCCCC1
|
C23056391_decoy
|
MK14
|
Decoy
| 0
| -6.73609
| -4.69
| -0.82
| -3.215772
| 175,541
|
CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)OC(=O)c1ccc(Cl)c(N)c1
|
C45874291_decoy
|
MK14
|
Decoy
| 0
| -7.97479
| -7.17
| -3.33
| -9.966512
| 188,206
|
CC(/C=C/c1ccc(N(C)C)cc1)=N/[NH+]=C(/N)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O
|
C33630212_decoy
|
WEE1
|
Decoy
| 0
| -9.09777
| -7.97
| -2.16
| -7.538529
| 111,091
|
COc1c(C)cccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2
|
C08831587_decoy
|
MK14
|
Decoy
| 0
| -8.63804
| -5.38
| -2.24
| -4.135474
| 176,227
|
COC(=O)[C@@H]1[NH+]=c2ccc(Cl)cc2=C1NC(=O)[C@@H](C)[NH+]1CCN(c2ccccc2)CC1
|
C38609991_decoy
|
CXCR4
|
Decoy
| 0
| -9.40348
| -7.57
| -1.59
| -8.246234
| 84,047
|
[H]/N=C1\NC(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)S1
|
C05649553_decoy
|
MK14
|
Decoy
| 0
| -8.0389
| -6.71
| -0.59
| -6.761058
| 159,029
|
CC[C@H](C)c1ccccc1Oc1ncc(Br)cc1[N+](=O)[O-]
|
C48760047_decoy
|
MK14
|
Decoy
| 0
| -7.35124
| -4.36
| -1.99
| -3.844938
| 172,009
|
Cc1cc(C)c2c(=O)c3c(oc2c1)C(=O)N(Cc1ccccc1Cl)[C@@H]3c1ccc(OCC(N)=O)cc1
|
C40061962_decoy
|
MK14
|
Decoy
| 0
| -6.43865
| -4.94
| -0.63
| -3.262229
| 184,064
|
COc1cc(/C=C/C(=O)NC[C@H](c2cccc(Cl)c2)[NH+]2CCCC2)ccc1OCC(N)=O
|
C59894324_decoy
|
MK14
|
Decoy
| 0
| -7.85613
| -6.15
| -3.89
| -5.709919
| 160,164
|
CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2ccc3ccccc3c2)n1
|
CHEMBL315059_active
|
MK14
|
Active
| 1
| -6.09459
| -1.18
| -4.89
| -2.168812
| 157,443
|
COc1ccc(C[NH+](Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)[C@H](C)Cc2cccs2)cc1
|
C24955486_decoy
|
MK14
|
Decoy
| 0
| -8.05999
| -4.97
| -2.64
| -3.625513
| 161,940
|
CCOC(=O)c1c(N2C(N)=C(C#N)[C@@H](c3cccnc3)C3=C2CCCC3=O)sc2c1CCCCC2
|
C00714781_decoy
|
WEE1
|
Decoy
| 0
| -8.84015
| -4.88
| -2.26
| -4.952167
| 112,955
|
Cc1cc(C)c2nc(N(CCC[NH+](C)C)C(=O)C3CCN(S(=O)(=O)c4cccs4)CC3)sc2c1
|
C36704291_decoy
|
MK14
|
Decoy
| 0
| -8.4929
| -4.33
| -3.28
| -4.800836
| 192,852
|
C[C@@H](Nc1cccc([N+](=O)[O-])c1)c1ccc(Br)cc1Br
|
C41649339_decoy
|
MK14
|
Decoy
| 0
| -8.16716
| -7.22
| -0.96
| -7.548208
| 185,465
|
CCNc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cc(Cl)ccc1-n1cncn1
|
C15366055_decoy
|
MK14
|
Decoy
| 0
| -8.21648
| -4.58
| -2.88
| -4.085427
| 164,383
|
COC(=O)[C@H]1[NH+]=c2cccc(OC)c2=C1NC(=O)C[NH+]1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
|
C38677520_decoy
|
MK14
|
Decoy
| 0
| -7.13141
| -6.51
| -1.52
| -4.108736
| 162,081
|
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)[NH+]1CCN(c2cccc[nH+]2)CC1
|
C08337368_decoy
|
MK14
|
Decoy
| 0
| -8.13316
| -5.34
| -2.9
| -4.338887
| 167,673
|
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC[NH+]1CCCCC1
|
C05078050_decoy
|
MK14
|
Decoy
| 0
| -9.52246
| -5.11
| -1.88
| -5.524762
| 161,073
|
C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc(C(F)(F)F)nc2ccccc12
|
C07160548_decoy
|
MK14
|
Decoy
| 0
| -8.50146
| -5.36
| -1.45
| -4.032052
| 179,384
|
Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(Cc2ccccc2)C3=O)cc1
|
C40339986_decoy
|
MK14
|
Decoy
| 0
| -5.21043
| -5.65
| -0.63
| -3.079004
| 177,462
|
CCOc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1
|
C04882759_decoy
|
MK14
|
Decoy
| 0
| -7.36338
| -5.49
| -0.04
| -5.074518
| 158,924
|
CC[C@H](C)[C@H](NC(=O)Nc1ccc(F)cc1F)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1
|
C35729437_decoy
|
WEE1
|
Decoy
| 0
| -8.83173
| -7.04
| -2.49
| -6.601568
| 115,785
|
C[C@H](Oc1ccc(F)cc1)C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1ccc(Cl)cc1
|
C38651373_decoy
|
MK14
|
Decoy
| 0
| -6.46484
| -7.13
| -1.42
| -4.839724
| 178,447
|
CC1=C[C@@H]([C@@H]2N=N[C@H](S)N2/N=C/c2c3ccccc3cc3ccccc23)N=N1
|
C39591145_decoy
|
MK14
|
Decoy
| 0
| -5.54265
| -6.53
| -3.84
| -4.145316
| 193,257
|
C[C@H]1CCC[C@H](C)N1C(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
|
C01368684_decoy
|
MK14
|
Decoy
| 0
| -7.65881
| -5.08
| -1.39
| -3.810376
| 174,977
|
Cc1ccc(O)c(/C(CSc2nnnn2-c2ccccc2)=N/NC(N)=S)c1
|
C05744422_decoy
|
MK14
|
Decoy
| 0
| -8.07775
| -5.91
| -0.9
| -4.386203
| 190,624
|
O=C(/C=C/c1c(Cl)nc2sccn12)NNC(=O)Cc1ccccc1
|
C26862306_decoy
|
MK14
|
Decoy
| 0
| -8.89167
| -4.68
| -1.92
| -3.976596
| 166,280
|
CC(C)S(=O)(=O)c1cc2c(c(Cc3ccccc3)c1)N(C)c1ncnc(Cl)c1/N=C(\O)C2
|
C39480612_decoy
|
MK14
|
Decoy
| 0
| -7.44715
| -4.47
| null | 99
| 168,201
|
COc1ccc([C@@H]2CCC[NH+]2CC(=O)NN2C(=O)N[C@@](C)(CCc3ccccc3)C2=O)cc1
|
C24821661_decoy
|
MK14
|
Decoy
| 0
| -7.46868
| -5.26
| -2.91
| -3.839119
| 182,538
|
CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)ccc2[nH]c1=O)[NH+](Cc1ccc(F)cc1)Cc1ccco1
|
C06149430_decoy
|
MK14
|
Decoy
| 0
| -6.28013
| -5
| -3.56
| -3.201812
| 162,426
|
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCOCC2)cc1
|
C12561845_decoy
|
WEE1
|
Decoy
| 0
| -8.06932
| -8.39
| -1.65
| -8.735215
| 115,500
|
C1=C[C@@H]2c3cccc(OCCCc4ccccc4)c3N[C@@H](c3ccccc3)[C@@H]2C1
|
C14551542_decoy
|
MK14
|
Decoy
| 0
| -8.60238
| -5.36
| -2.03
| -4.117321
| 185,389
|
O=C(Cc1ccc2ccccc2c1)NNC(=O)[C@H]1CC=CCC1
|
C53604848_decoy
|
MK14
|
Decoy
| 0
| -7.45084
| -4.73
| -0.86
| -3.72811
| 184,213
|
CC(=O)Nc1cccc2c1CC[NH+](CC(=O)Nc1ccccc1SCC#N)C2
|
C54391824_decoy
|
MK14
|
Decoy
| 0
| -6.60239
| -7.11
| -1.52
| -4.238372
| 191,055
|
CS[C@@H](C)c1cccc(NC(=O)NCC(=O)N2CCc3ccccc32)c1
|
C67578730_decoy
|
MK14
|
Decoy
| 0
| -7.10036
| -6.44
| -2.93
| -4.351004
| 169,721
|
O=C(N/N=C\c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1cccc(Br)c1
|
C32116858_decoy
|
MK14
|
Decoy
| 0
| -4.74972
| -5.38
| -2.85
| -3.086039
| 193,497
|
CCc1cccc2c1NC(=O)[C@@]21[NH2+][C@@H](Cc2ccccc2)[C@H]2C(=O)N(C3CCCCCC3)C(=O)[C@H]21
|
C02130274_decoy
|
MK14
|
Decoy
| 0
| -6.69046
| -6.22
| -1.77
| -3.414957
| 161,131
|
[H]/N=C1C(=C/c2ccc(OCc3cccc(C)c3)c(OCC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
|
C41077823_decoy
|
MK14
|
Decoy
| 0
| -7.41851
| -5.51
| -1.23
| -3.563111
| 164,357
|
C[C@H](Sc1nnc(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)s1)c1nc2ccccc2c(=O)[nH]1
|
C36833843_decoy
|
MK14
|
Decoy
| 0
| -9.662
| -8.21
| -2.85
| -6.889257
| 183,905
|
Cc1ccc(N2C(=O)CC[C@H](C(=O)NCc3nnc4ccccn34)[C@H]2c2cccs2)cc1
|
C09223535_decoy
|
MK14
|
Decoy
| 0
| -6.71054
| -5.24
| -2.18
| -3.568364
| 192,926
|
COc1cc(OC)c([C@@H]2C[C@H](c3ccc(I)cc3)Nc3ncnn32)cc1OC
|
C02916572_decoy
|
MK14
|
Decoy
| 0
| -5.65113
| -4.01
| -1.55
| -2.710441
| 168,069
|
O=C(CC[NH+]1CCC[C@@H](C(=O)N2CCOCC2)C1)NC(=O)NC12CC3CC(CC(C3)C1)C2
|
C09982968_decoy
|
MK14
|
Decoy
| 0
| -8.76394
| -6.02
| -3.77
| -5.591469
| 161,823
|
COC(=O)[C@H](C)[NH+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(C)C
|
C35520949_decoy
|
MK14
|
Decoy
| 0
| -6.74814
| -5.28
| -2.96
| -3.693772
| 161,956
|
O=C1C=c2ccccc2=CC1=C1N=C2Oc3cc4ccccc4cc3CC2=C2NN=C(Cc3ccccc3)N12
|
C15770962_decoy
|
MK14
|
Decoy
| 0
| -7.42886
| -8.12
| -3.18
| -3.54752
| 172,947
|
CNc1ncc2cc(-c3cc(NC(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
|
CHEMBL424719_active
|
MK14
|
Active
| 1
| -8.54135
| -5.88
| -2.14
| -4.849684
| 157,399
|
CCN(C(=O)c1ccc2occc2c1)c1ccnc(N[C@@H](C)c2ccccc2)n1
|
CHEMBL1093219_active
|
MK14
|
Active
| 1
| -5.96153
| -5.62
| -3.14
| -3.209305
| 157,732
|
COc1ccc(Br)cc1/C=N/NC(=S)NCc1ccccc1
|
C06182140_decoy
|
MK14
|
Decoy
| 0
| -8.65575
| -4.83
| -1.65
| -4.275952
| 178,875
|
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cc(F)ccc2F)cc1
|
C21239732_decoy
|
MK14
|
Decoy
| 0
| -7.2013
| -5
| -3.16
| -3.261619
| 169,204
|
Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)c1
|
C11347189_decoy
|
MK14
|
Decoy
| 0
| -7.67059
| -5.95
| -2.13
| -3.816792
| 191,570
|
Cc1c(C(=O)NNc2ccccc2)oc2c1/C(=N/NC(=O)c1ccccc1Br)CCC2
|
C40812902_decoy
|
MK14
|
Decoy
| 0
| -9.11164
| -5.92
| -1.73
| -5.170979
| 193,156
|
C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1nc(-c2cccc(Br)c2)no1
|
C12789683_decoy
|
WEE1
|
Decoy
| 0
| -8.93418
| -9.38
| -1.68
| -10.350055
| 113,611
|
COc1ccc(S(=O)(=O)Nc2ccccc2SCc2cc(=O)n3cc(Cl)ccc3n2)cc1
|
C33026170_decoy
|
MK14
|
Decoy
| 0
| -8.84334
| -4.7
| -2.32
| -3.844819
| 185,944
|
CCOC(=O)C1=C2CCCC[C@H]2S[C@H]1NC(=O)NNC(=O)[C@@H]1C=c2sccc2=N1
|
C63505607_decoy
|
MK14
|
Decoy
| 0
| -7.36186
| -4.5
| -2.32
| -3.330055
| 162,221
|
O=C(c1cccs1)N1N=C(c2cccs2)C[C@H]1c1ccc([N+](=O)[O-])cc1O
|
C09579648_decoy
|
MK14
|
Decoy
| 0
| -4.58689
| -4.21
| -4.59
| -2.493102
| 161,313
|
Cc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccc1NN
|
C63058670_decoy
|
WEE1
|
Decoy
| 0
| -7.51082
| -10.02
| -0.05
| -8.237458
| 115,600
|
CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C3[NH+]=c4ccccc4=[NH+]3)cc2)cc1
|
C63667486_decoy
|
CXCR4
|
Decoy
| 0
| -7.9706
| -7.83
| -3.69
| -6.460107
| 82,817
|
CC1=C(C(=O)Nc2ccccc2F)[C@@H](c2ccc(N(C)C)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
|
C10013734_decoy
|
WEE1
|
Decoy
| 0
| -8.64077
| -5.7
| -3.1
| -6.208462
| 116,030
|
Cc1c(C#N)c(NC(=O)C[NH2+][C@@H](c2ccc(F)cc2)C(C)C)n(C[C@@H]2CCCO2)c1C
|
C15057106_decoy
|
MK14
|
Decoy
| 0
| -7.76637
| -6.35
| -2.25
| -4.493278
| 183,535
|
Cc1ccc(S(=O)(=O)[N-]c2cc3ccccc3cc2C(=O)NNS(=O)(=O)c2ccc(C)cc2)cc1
|
C37630314_decoy
|
MK14
|
Decoy
| 0
| -6.12807
| -5.38
| -3.45
| -3.649848
| 186,547
|
COc1ccc([C@@H](CNC(=O)CSc2nnc(C)n2C2CCCCC2)[NH+]2CCCCC2)cc1
|
C29770409_decoy
|
MK14
|
Decoy
| 0
| -6.68181
| -5.43
| -4.18
| -4.260894
| 163,850
|
CC(=O)NC1(c2noc(CCC(=O)Nc3ccccc3Sc3ccccc3)n2)CCCCCC1
|
C60016475_decoy
|
MK14
|
Decoy
| 0
| -8.42616
| -5.28
| -3.55
| -4.445526
| 169,067
|
CCOc1cccc(C[NH+](CCOC)C[C@H]2CCC[NH+](C3Cc4ccccc4C3)C2)c1
|
C12711603_decoy
|
MK14
|
Decoy
| 0
| -8.43499
| -5.19
| -2.07
| -4.313753
| 160,082
|
O=C1C[C@H](C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c2ccc(F)cc2N1
|
C22183741_decoy
|
MK14
|
Decoy
| 0
| -6.48833
| -6.5
| -2.41
| -4.325232
| 168,692
|
CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)[NH+]3CCN(c4cc(C)ccc4C)CC3)cc2c1
|
C06134122_decoy
|
MK14
|
Decoy
| 0
| -6.74565
| -5.44
| -0.82
| -3.441371
| 181,524
|
Cc1ccc(C(C)C)c(OCC(=O)N(C)CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c1
|
C12800069_decoy
|
MK14
|
Decoy
| 0
| -5.28274
| -5.71
| -2.03
| -3.242886
| 177,382
|
O=C(NCCOc1ccccc1F)[C@H]1CN(C(=O)c2ccc(Oc3ccccc3)nc2)CC12CC[NH2+]CC2
|
C39685179_decoy
|
MK14
|
Decoy
| 0
| -7.0794
| -5.52
| -4.48
| -4.382077
| 162,311
|
CCOc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccc3Cl)nn21
|
C01283396_decoy
|
MK14
|
Decoy
| 0
| -7.77718
| -5.1
| -2.03
| -3.655697
| 193,518
|
O=C(CNc1ccccc1[N+](=O)[O-])N1CC=C(c2c[nH]c3ncccc23)CC1
|
C67288288_decoy
|
MK14
|
Decoy
| 0
| -4.68002
| -8.46
| -1.43
| -3.671873
| 182,221
|
CC[NH+](CC)CC(=O)N1CC[C@]2(CCC[NH+](CCC3CCCCC3)C2)C1
|
C12714653_decoy
|
CXCR4
|
Decoy
| 0
| -8.4492
| -6.58
| -0.94
| -7.209799
| 84,137
|
O=C1[C@H]2[C@@H](C(=O)N1c1cccc([N+](=O)[O-])c1)[C@]1(N[C@@H]2CC2=c3ccccc3=[NH+]C2)C(=O)Nc2ccccc21
|
C63480119_decoy
|
WEE1
|
Decoy
| 0
| -8.7991
| -8.57
| -1.82
| -5.588383
| 116,401
|
O=C(/C=C/c1ccc(-c2ccc(Cl)cc2)o1)Nc1cccc([N+](=O)[O-])c1
|
C48545271_decoy
|
MK14
|
Decoy
| 0
| -8.06007
| -6.29
| -1.37
| -5.139682
| 190,907
|
Cc1ccc([C@H](C)N(C)C(=O)Nc2ccc(-c3csnn3)cc2)s1
|
C56788588_decoy
|
MK14
|
Decoy
| 0
| -7.86311
| -4.3
| -0.74
| -4.960402
| 176,460
|
CC[C@@H]1CCc2nc3sc(C(=O)Nc4ccc(C(C)=O)cc4)c(N)c3c(C(F)(F)F)c2C1
|
C12858068_decoy
|
WEE1
|
Decoy
| 0
| -8.18394
| -9.58
| -1.97
| -7.752851
| 115,364
|
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