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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1cc(C)c2c(CC(=O)N/N=C3\CCCc4oc(C(=O)NCCCn5cc[nH+]c5)c(C)c43)coc2c1
|
C40826849_decoy
|
MK14
|
Decoy
| 0
| -9.16621
| -6.04
| -1.54
| -4.953345
| 182,551
|
CCCCCNC(=O)[C@H]1CN(C(=O)c2cc(Cl)ccc2F)CC12CC[NH2+]CC2
|
C39623455_decoy
|
MK14
|
Decoy
| 0
| -7.7683
| -6
| -3.7
| -4.001882
| 158,400
|
COc1ccc2c(c1)=C1N=C[NH+]=C(N3CCCC[C@@H]3C)[C@@H]1[NH+]=2
|
C63896879_decoy
|
CXCR4
|
Decoy
| 0
| -7.25014
| -7.73
| -1.15
| -6.171837
| 83,680
|
Cc1ccc(COc2ccc([C@@H]3C(C#N)=C(N)Oc4[nH]nc(-c5ccc(Cl)cc5)c43)cc2)cc1
|
C20367361_decoy
|
MK14
|
Decoy
| 0
| -7.90229
| -6.2
| -3
| -4.880844
| 172,116
|
O=C(CC[C@H]1N=N[C@@H]2N(Cc3ccc(F)cc3)C(=O)c3ccccc3N21)NCCC1=c2ccccc2=[NH+]C1
|
C63674183_decoy
|
MK14
|
Decoy
| 0
| -7.56698
| -7.77
| -1.51
| -5.147136
| 179,870
|
Cc1cc(Br)c2c(c1)/C(=N/[NH+]=C1/N=NC3=c4ccccc4=[NH+][C@H]3N1)C(=O)N2
|
C39774333_decoy
|
MK14
|
Decoy
| 0
| -5.99598
| -6.13
| -1.7
| -3.420893
| 162,037
|
Cc1c(C(=O)NN)sc2c1c(=O)n(CCCc1ccccc1)c(=O)n2CC(=O)N1CCCCC1
|
C34782690_decoy
|
MK14
|
Decoy
| 0
| -7.43178
| -5.67
| -4.38
| -3.965136
| 179,202
|
CC(C)[C@@H](NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)c1ccccc1
|
C46634349_decoy
|
MK14
|
Decoy
| 0
| -8.60424
| -8.15
| -3.84
| -9.511313
| 178,049
|
CCC1=C(C(=O)OC)[C@@H](c2cccc(OC)c2)N2C(/C=C(\[O-])NCc3ccccc3F)=CSC2=N1
|
C34923239_decoy
|
WEE1
|
Decoy
| 0
| -9.42328
| -5.3
| -2.77
| -6.076261
| 116,628
|
NC(=O)c1nc(-c2ccc(F)c(F)c2)nc2c1n(Cc1ccccc1)c(=O)n2-c1ccc(F)cc1
|
C64965867_decoy
|
WEE1
|
Decoy
| 0
| -9.07642
| -5.89
| -4.17
| -5.299088
| 113,203
|
C[C@H]1[C@H](C2CCN(S(=O)(=O)c3c[nH]cn3)CC2)c2ccccc2N1Cc1ccc(F)cc1
|
C64491792_decoy
|
MK14
|
Decoy
| 0
| -7.05044
| -6.27
| -3.8
| -3.918805
| 181,367
|
CCc1ccc(Nc2ncnc(Nc3ccc(Cl)cn3)c2N)cc1
|
C40688482_decoy
|
MK14
|
Decoy
| 0
| -7.83883
| -6.63
| -0.88
| -6.387939
| 160,846
|
Cc1ccc(C(C)C)c(OCc2nnc(S[C@@H](C)C(=O)N[C@@H]3CCCc4ccccc43)n2N)c1
|
C23328350_decoy
|
WEE1
|
Decoy
| 0
| -9.06378
| -8.5
| -2.37
| -8.893085
| 114,578
|
COc1ccc2ccccc2c1[C@@H]1Nc2ccc(C(=O)N(C)c3ccccc3)cc2[C@@H]2C=CC[C@H]21
|
C14544544_decoy
|
MK14
|
Decoy
| 0
| -6.11412
| -5.46
| -0.48
| -3.060676
| 193,433
|
O=C([O-])CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1
|
C06460123_decoy
|
MK14
|
Decoy
| 0
| -6.65604
| -5.14
| -0.65
| -3.676957
| 179,075
|
O=C(OCC(=O)N1c2ccccc2OC[C@@H]1c1ccccc1)c1ccccc1O
|
C08447608_decoy
|
MK14
|
Decoy
| 0
| -4.71023
| -4.29
| -1.75
| -2.569186
| 190,886
|
Cc1cc(O)c(C2=C3[C@@H](N=N2)C(=O)N(CCO)[C@H]3c2ccc(Cl)c(Cl)c2)cc1Cl
|
C09124567_decoy1
|
MK14
|
Decoy
| 0
| -7.94746
| -4.58
| null | -3.393727
| 177,117
|
CCCC/C(C)=N/Nc1nc(SCC(=O)Nc2ccc(N(C)C)cc2)n[nH]1
|
C59891071_decoy
|
MK14
|
Decoy
| 0
| -7.42936
| -6.35
| -1.33
| -4.734568
| 182,963
|
COc1cc([C@H]2C(C#N)=C(N)OC3=c4ccccc4=[NH+]C(=O)[C@H]32)ccc1OC(C)C
|
C39325780_decoy
|
MK14
|
Decoy
| 0
| -5.5137
| -4.8
| -1.91
| -2.949181
| 161,344
|
Cc1cc(N)cc(S(=O)(=O)N2CCC[C@H]2c2ccc[nH]2)c1
|
C40333803_decoy
|
WEE1
|
Decoy
| 0
| -7.74335
| -4.29
| -2.65
| -5.039332
| 112,670
|
Cc1ccc(CNC2=[NH+]CCNC23CCN(S(=O)(=O)c2ccc(CC(C)C)cc2)CC3)cc1
|
C65074857_decoy
|
MK14
|
Decoy
| 0
| -8.70538
| -5.63
| -4.59
| -5.491801
| 189,570
|
CC[C@H]1CCC2=C(C1)C[C@H](c1nnc(SCC(=O)C3=CC(C(=O)N4CCCC4)=NC3)n1C)S2
|
C40083592_decoy
|
MK14
|
Decoy
| 0
| -9.70658
| -5.54
| -2.12
| -5.699185
| 189,363
|
CN/C(=[NH+]\C)SCc1cc(O)oc2cc(=[NH+]C(C)=O)ccc1-2
|
C32514307_decoy
|
MK14
|
Decoy
| 0
| -7.68045
| -4.2
| -1.2
| -3.263266
| 161,225
|
COc1ccc(CCNC(=O)CSc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)cc1OC
|
C36821455_decoy
|
MK14
|
Decoy
| 0
| -9.27127
| -6.57
| -1.79
| -5.655493
| 190,055
|
C[NH+](C)CCN1C(=O)c2oc3ccc(Br)cc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1
|
C35486615_decoy
|
MK14
|
Decoy
| 0
| -6.02946
| -5.64
| -3.05
| -3.14521
| 166,797
|
C[NH+](Cc1csc(Br)c1)Cc1occc1C[NH2+]C1CC1
|
C52547570_decoy
|
CXCR4
|
Decoy
| 0
| -9.22641
| -6.36
| -1.69
| -9.578628
| 85,159
|
CC[C@@H]1CC[C@H](C#N)[C@H](n2ccc(C(F)(F)F)n2)C1
|
C43298575_decoy
|
MK14
|
Decoy
| 0
| -5.89455
| -3.87
| -3.4
| -2.07435
| 169,999
|
O=S(=O)(N[C@@H]1CCCC[C@H]1N1CC[NH2+]CC1)c1ccc(Cl)cc1
|
C19364447_decoy
|
MK14
|
Decoy
| 0
| -7.36218
| -6.44
| -4.23
| -4.428769
| 175,135
|
O=C(N/N=C/C1=c2ccccc2=[NH+]C1)[C@@H]1C=C(c2ccc(OCc3ccc(Cl)cc3)cc2)NN1
|
C39006598_decoy
|
WEE1
|
Decoy
| 0
| -10.1404
| -8.96
| -1.82
| -10.217835
| 115,829
|
Cc1ccc(O[C@H](C)C(=O)NNC(C)C)cc1Cl
|
C35653718_decoy
|
CXCR4
|
Decoy
| 0
| -7.17485
| -6.6
| -0.82
| -6.319183
| 83,445
|
O=C(C1CC1)N(CC[NH+]1CCCCC1)C[C@@H]1CCC[NH+](C2CCCC2)C1
|
C14965662_decoy
|
CXCR4
|
Decoy
| 0
| -9.0915
| -7.34
| -0.54
| -7.829848
| 84,138
|
COC(=O)CCN(C(C)=O)c1ccc(N[C@@H]2[NH+]=c3ccccc3=N/C2=N\S(=O)(=O)c2ccccc2)cc1
|
C39983984_decoy
|
MK14
|
Decoy
| 0
| -7.01996
| -7.43
| -5.07
| -4.158311
| 181,570
|
Cc1cc(Cl)ccc1OCc1nc2c(s1)CCCN2
|
C41484481_decoy
|
MK14
|
Decoy
| 0
| -8.50161
| -4.38
| -0.51
| -3.607746
| 185,845
|
CC[NH+](CC)CCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@@H]1c1ccc(C(C)(C)C)cc1
|
C38714754_decoy
|
MK14
|
Decoy
| 0
| -7.96247
| -4.4
| -2.12
| -3.823375
| 172,559
|
CCCC[NH+](C)[C@H](C[NH3+])c1ccccc1OC(F)(F)F
|
C19274501_decoy
|
CXCR4
|
Decoy
| 0
| -7.46705
| -7.69
| -1.73
| -9.50103
| 83,181
|
Cc1cc(Br)ccc1OCC(=O)NNC(=O)COc1ccc(C(C)C)cc1Br
|
C12489263_decoy
|
WEE1
|
Decoy
| 0
| -8.92328
| -8.24
| -3.43
| -7.235967
| 113,810
|
C[C@H](NC(=O)[C@H]1CN(C(=O)c2cccnc2Sc2ccccc2)CC12CC[NH2+]CC2)C(C)(C)C
|
C39684593_decoy
|
WEE1
|
Decoy
| 0
| -9.15827
| -5.32
| -3.72
| -6.612192
| 111,183
|
Cc1cc(C(=O)N2C[C@@H](C(=O)NCCc3ccccc3C)C3(CC[NH2+]CC3)C2)ccc1Br
|
C39691162_decoy
|
WEE1
|
Decoy
| 0
| -7.64108
| -10.16
| -2.99
| -8.730855
| 114,545
|
CCOc1ccc([C@@H]2CCC[NH+]2Cc2nc3scc(-c4ccco4)c3c(=O)[nH]2)cc1
|
C24216552_decoy
|
MK14
|
Decoy
| 0
| -8.36068
| -5.87
| -1.44
| -4.778817
| 160,991
|
O=C(C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21)c1ccc(Br)s1
|
C08922947_decoy
|
MK14
|
Decoy
| 0
| -8.06726
| -4.71
| -1.89
| -3.499032
| 160,324
|
Cc1ccc(C)c(NS(=O)(=O)c2ccc(Br)cc2)c1
|
C04618277_decoy
|
MK14
|
Decoy
| 0
| -8.2238
| -4.4
| -3.22
| -3.321733
| 173,430
|
Cc1cccc(CSc2nc3sc4c(c3c(=O)n2N)CCCC4)c1
|
C36646172_decoy
|
MK14
|
Decoy
| 0
| -9.03508
| -4.93
| 0.04
| -4.270513
| 187,509
|
CCn1cc[nH+]c1CN1CCC2=c3ccccc3=[NH+][C@@H]2[C@@H]1c1ccc(OC)c(C)c1C
|
C64636335_decoy
|
CXCR4
|
Decoy
| 0
| -8.81797
| -9.15
| -0.98
| -9.700138
| 85,334
|
C[NH+]1Cc2sc(NC(=S)NC(=O)c3ccccc3)c(C#N)c2CC1(C)C
|
C04833489_decoy
|
MK14
|
Decoy
| 0
| -8.28239
| -7.72
| 0.15
| -11.288111
| 173,646
|
COc1cc(CNCC[NH+]2C[C@H](C)C[C@@H](C)C2)cc(Cl)c1OCC(N)=O
|
C67120807_decoy
|
MK14
|
Decoy
| 0
| -6.46365
| -5.57
| -4.61
| -3.591156
| 159,613
|
C[C@@H](Sc1nnc(C2CCCCC2)n1N)C(=O)NC(c1ccccc1)c1ccccc1
|
C39578361_decoy
|
MK14
|
Decoy
| 0
| -8.33468
| -6.13
| -3.29
| -4.497568
| 178,552
|
CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2ccc(Cl)cc2Cl)N3)C1
|
C16185092_decoy
|
MK14
|
Decoy
| 0
| -9.56348
| -4.67
| 0.21
| -3.92261
| 177,145
|
CS[P@@]1(=O)N[NH+]2C[C@@H]3C=C(c4ccccc4O)C(c4ccccc4O)=C[C@@H]3C[C@@H]2CO1
|
C39468270_decoy
|
MK14
|
Decoy
| 0
| -7.69669
| -4.55
| -2.3
| -3.52126
| 171,857
|
CC(/C=C/c1ccc(N(C)C)cc1)=N\NC(=[NH2+])S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O
|
C08809765_decoy
|
MK14
|
Decoy
| 0
| -9.27959
| -5.39
| -4.17
| -5.636959
| 174,308
|
O=c1cc(C(F)(F)F)nc(SCc2ccc(Cl)c(Cl)c2)[nH]1
|
C05155171_decoy
|
MK14
|
Decoy
| 0
| -8.40274
| -7.25
| -1.63
| -7.000359
| 185,225
|
Cc1ccsc1/C=N/NC(=O)CNC(=O)c1ccc(Cl)cc1Cl
|
C07321081_decoy
|
MK14
|
Decoy
| 0
| -8.54901
| -6.95
| -1.42
| -7.571868
| 169,680
|
CC[C@@H](c1ccc([N+](=O)[O-])cc1Cl)[C@H](C)Br
|
C63044708_decoy
|
MK14
|
Decoy
| 0
| -6.7697
| -4.99
| -4.45
| -3.570759
| 187,619
|
CNc1ccccc1S(=O)(=O)Nc1cc(C)ccc1C
|
C50639630_decoy
|
MK14
|
Decoy
| 0
| -5.42749
| -6.75
| -1.07
| -3.783273
| 184,155
|
COC(=O)CNC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccc(F)c1F
|
C20732878_decoy
|
MK14
|
Decoy
| 0
| -5.39605
| -6.32
| -2.01
| -3.396827
| 184,852
|
[NH3+]C1(C(=O)N2CCc3sccc3[C@@H]2C(=O)[O-])CCCCC1
|
C44592611_decoy
|
WEE1
|
Decoy
| 0
| -6.60927
| -4.11
| -1.34
| -3.451049
| 115,529
|
O=C(CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)NCCC1=c2ccccc2=[NH+]C1
|
C63809692_decoy
|
MK14
|
Decoy
| 0
| -7.81815
| -5.98
| -2.84
| -4.052882
| 179,915
|
C=CCO[C@H](C)C(=O)Nc1ccccc1CC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
|
C60109054_decoy
|
MK14
|
Decoy
| 0
| -6.36851
| -5.6
| -4.53
| -3.622177
| 172,120
|
CN(c1ccc(/C(N)=N/O)cc1)S(=O)(=O)c1sccc1Br
|
C61952733_decoy
|
MK14
|
Decoy
| 0
| -6.33334
| -4.86
| -0.56
| -2.863381
| 158,460
|
CC(C)c1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)c3ccc(Cl)cc3)o2)[NH+]2CCCC2)cc1
|
C40322126_decoy
|
MK14
|
Decoy
| 0
| -7.9856
| -5.45
| -2.03
| -4.454272
| 175,704
|
C=CCc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(OC)c1OCc1cccc([N+](=O)[O-])c1
|
C09972927_decoy
|
MK14
|
Decoy
| 0
| -6.24528
| -2.52
| -2.16
| -2.719893
| 163,325
|
NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)cc1
|
C21126970_decoy
|
MK14
|
Decoy
| 0
| -8.00851
| -5.64
| -2.58
| -4.485113
| 186,745
|
CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cc(Br)c(O)c(OC)c1
|
C16751093_decoy
|
MK14
|
Decoy
| 0
| -6.27086
| -6.01
| -2.98
| -3.350385
| 189,935
|
Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[NH+](C)Cc1nc2ccc(F)cc2[nH]1
|
C23540998_decoy
|
MK14
|
Decoy
| 0
| -8.4507
| -5.27
| -0.73
| -3.846711
| 171,509
|
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C[C@@H](O)[C@]4(O)C[C@@H](O)CC[C@@]4(C)[C@@H]3CC[C@]21C
|
C43919175_decoy
|
MK14
|
Decoy
| 0
| -10.8081
| -5.23
| -3.71
| -4.768957
| 177,660
|
Cc1cc(C)cc(NC(=O)[C@H]2SC(=S)n3c2nc(=O)c2sccc23)c1
|
C63704610_decoy
|
MK14
|
Decoy
| 0
| -7.10535
| -5.02
| -0.82
| -3.356893
| 174,118
|
Cn1c2cc(SCCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
|
CHEMBL474714_active
|
WEE1
|
Active
| 1
| -12.1088
| -12.03
| -0.51
| -21.506202
| 110,820
|
Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@](CC1CCCCC1)(C(=O)[O-])[NH2+][C@H]2c1cccc(C(F)(F)F)c1
|
C33598414_decoy
|
WEE1
|
Decoy
| 0
| -6.70361
| -7.61
| -2.86
| -7.739309
| 116,133
|
CCCC/[NH+]=C/[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]([C@@H]3C=CC(=O)O3)CC[C@]12O
|
C35361186_decoy
|
MK14
|
Decoy
| 0
| -7.78498
| -5.71
| -2.66
| -3.052396
| 171,849
|
C[C@H]1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[NH2+]Cc4ccncc4)[C@H]3C=C12
|
C43742745_decoy
|
MK14
|
Decoy
| 0
| -6.81065
| -4.71
| -2.8
| -3.351287
| 171,451
|
C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C
|
C13432980_decoy
|
WEE1
|
Decoy
| 0
| -9.64727
| -7.73
| -3.33
| -4.924823
| 115,114
|
CC[NH+](CC)CCn1/c(=N/C(=O)CCNS(=O)(=O)c2ccccc2)[nH]c2ccccc21
|
C36648969_decoy
|
MK14
|
Decoy
| 0
| -6.26113
| -3.56
| -4.58
| -3.240337
| 183,513
|
Cc1cc(C)cc(Oc2coc3cc(OC[C@H](O)C[NH+]4CCC(C)CC4)ccc3c2=O)c1
|
C08763875_decoy
|
MK14
|
Decoy
| 0
| -7.53672
| -5.04
| -2.35
| -4.225096
| 162,725
|
Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2ccc(Sc3ncn[nH]3)c([N+](=O)[O-])c2)S1
|
C59224434_decoy
|
MK14
|
Decoy
| 0
| -6.48174
| -5.79
| -1.84
| -4.23679
| 181,070
|
O=C(CCSc1ccc(Cl)cc1)N/N=C1\C(=O)Nc2ccccc21
|
C05648456_decoy
|
MK14
|
Decoy
| 0
| -7.51683
| -5.73
| -0.08
| -4.484876
| 178,837
|
Cn1c(=O)n(C)c2cc(C=NNC(=O)c3cc4cc(Br)ccc4o3)ccc21
|
C15227073_decoy
|
MK14
|
Decoy
| 0
| -8.5933
| -5.49
| -1.13
| -4.113287
| 161,285
|
CNC(=O)c1cccc(NC(=O)Cn2c(=O)c(N3C[C@]4(C)C[C@H]3CC(C)(C)C4)nc3ccccc32)c1
|
C34867669_decoy
|
WEE1
|
Decoy
| 0
| -8.31447
| -10.82
| -1.26
| -9.904788
| 115,043
|
Cc1cc(C)c(CSc2nc(O)c(CC(C)C)c(O)n2)c(C)c1
|
C16886260_decoy
|
MK14
|
Decoy
| 0
| -8.28316
| -7.02
| -1.99
| -10.517183
| 184,241
|
Cc1ccc(NC(=O)C2CC2)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
|
C46793249_decoy
|
WEE1
|
Decoy
| 0
| -9.26852
| -10.86
| -2.02
| -8.426683
| 111,595
|
C/C=C/c1ccc(OC[C@@H](O)CN2C(=O)N[C@@](C)(c3ccc4c(c3)OCCO4)C2=O)c(OC)c1
|
C21559473_decoy
|
MK14
|
Decoy
| 0
| -7.92428
| -6.98
| -4.21
| -5.683544
| 164,189
|
CC1=C(CCC2=[NH+]C3=c4ccccc4=[NH+][C@@H](SCc4ccccc4F)N3N2)[C@H](C)N=N1
|
C63708174_decoy
|
MK14
|
Decoy
| 0
| -8.18215
| -8.18
| -4.14
| -8.811229
| 167,213
|
CCCCCOc1ccc([C@H]2[C@H]3CN(C(=O)OCC)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1OC
|
C01776913_decoy
|
MK14
|
Decoy
| 0
| -6.9339
| -5.17
| -1.09
| -4.574352
| 163,090
|
Cc1ccc(CN(C(=O)CC(C)C)[C@@H](C(=O)NC(C)(C)CC(C)(C)C)c2c(O)cc(O)cc2O)o1
|
C36556075_decoy
|
MK14
|
Decoy
| 0
| -7.21133
| -5.88
| -3.4
| -5.507152
| 167,451
|
Cc1ccc(C(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c(C)c1
|
C04826575_decoy
|
MK14
|
Decoy
| 0
| -7.21676
| -6.04
| -4.85
| -4.670758
| 187,375
|
CC[C@@H]([NH3+])[C@@H](c1ccc(Br)cc1)[NH+](C)C[C@H](O)COC
|
C42955319_decoy
|
CXCR4
|
Decoy
| 0
| -9.08005
| -5.67
| -2.37
| -3.776707
| 85,359
|
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc(Br)cc3)cc2)C1
|
C16044748_decoy
|
WEE1
|
Decoy
| 0
| -7.59244
| -10.23
| -2.69
| -7.922385
| 112,969
|
O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc(C[NH+]2CCC[C@H](c3ccccc3)CC2)[nH]c1=O
|
C20999313_decoy
|
MK14
|
Decoy
| 0
| -9.41627
| -7
| -2.22
| -5.675182
| 190,081
|
CCOC(=O)c1c(Nc2nc3ccccc3nc2Sc2cccc3cccnc23)sc2c1CCCC2
|
C12602671_decoy
|
MK14
|
Decoy
| 0
| -7.57271
| -5.74
| -4.2
| -3.759091
| 184,882
|
CCSc1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(C)cc4)n12)C[C@H](C)CC3
|
C16846227_decoy
|
MK14
|
Decoy
| 0
| -9.88813
| -5.9
| -1.87
| -5.171592
| 184,539
|
CC(C)(C)OC(=O)N[C@@H](CC1=c2ccccc2=[NH+]C1)[C@H]1N=N[C@H](SCc2ccc(Cl)cc2)O1
|
C63426816_decoy
|
MK14
|
Decoy
| 0
| -7.35059
| -4.78
| -4.23
| -3.761394
| 162,516
|
COc1ccc(CCN2C(=O)N[C@@](C)(C3CC[NH+]([C@@H]4CCSC4)CC3)C2=O)cc1
|
C11842016_decoy
|
MK14
|
Decoy
| 0
| -8.23045
| -7.64
| -1.31
| -4.562478
| 158,282
|
CCOc1ccccc1/C=C1\Oc2c(C[NH+]3CCN(c4ccc(F)cc4)CC3)c(O)cc(C)c2C1=O
|
C41585543_decoy
|
MK14
|
Decoy
| 0
| -7.21891
| -5.82
| -1.62
| -3.678878
| 165,204
|
COc1cc([C@@H]2C(C(=O)OCCC#N)=C(C)NC3=C2S(=O)(=O)c2ccccc23)cc(OC)c1OC
|
C17526745_decoy
|
MK14
|
Decoy
| 0
| -6.40982
| -5.87
| -4.03
| -3.708669
| 170,166
|
C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CSc3n[nH]c(N/N=C/c4ccco4)n3)cc2)C1
|
C20832922_decoy
|
MK14
|
Decoy
| 0
| -10.0344
| -5.67
| -2.59
| -4.785217
| 191,291
|
Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2Cl)C3)o1
|
C00718063_decoy
|
MK14
|
Decoy
| 0
| -6.24871
| -5.22
| -1.42
| -3.01843
| 170,779
|
Cc1ccc(C(C)C)c(OC[C@@H](O)CN2CC[NH+](CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1
|
C19901364_decoy
|
MK14
|
Decoy
| 0
| -8.49646
| -7.56
| -2.04
| -5.915046
| 162,447
|
CC(C)[NH+](CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@@H](O)COCc1ccco1
|
C36309757_decoy
|
MK14
|
Decoy
| 0
| -7.53961
| -6.74
| -2.17
| -4.554981
| 164,913
|
CCc1ccc([C@H](C)NC(=O)[C@H]2CN(C(=O)CCCc3ccccc3)CC23CC[NH2+]CC3)cc1
|
C39696181_decoy
|
MK14
|
Decoy
| 0
| -7.89176
| -3.92
| -3.07
| -4.200158
| 189,556
|
O=C(CC1=c2ccccc2=[NH+][C@@H]1Sc1ccccc1)N1CCN(c2cccc[nH+]2)CC1
|
C64518786_decoy
|
CXCR4
|
Decoy
| 0
| -8.34361
| -8.27
| -2.05
| -9.911923
| 85,333
|
O=C(NCCc1c[nH]cn1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl
|
C13961444_decoy
|
MK14
|
Decoy
| 0
| -6.37172
| -4.6
| -1.25
| -4.010504
| 175,884
|
Cc1ccc(S(=O)(=O)N/N=C2\CCCc3oc(C(=O)Nc4cccc(C)n4)c(C)c32)cc1
|
C40815357_decoy
|
MK14
|
Decoy
| 0
| -8.60597
| -6.54
| -1.66
| -4.575241
| 183,259
|
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