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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
O=C([O-])c1cc(S(=O)(=O)Nc2ccc3c(c2)OCCCO3)ccc1Br
|
C33048506_decoy
|
WEE1
|
Decoy
| 0
| -8.38345
| -9.29
| -1.04
| -9.631859
| 112,832
|
CCC[NH+]1CC[C@@H](CNC(=O)C(=O)Nc2ccc(C(=O)NC(C)C)cc2C)C1
|
C67393139_decoy
|
WEE1
|
Decoy
| 0
| -7.87266
| -7.82
| -2.45
| -7.100864
| 117,050
|
O=C(Nc1cccc(S(=O)(=O)NC2=[NH+]CCC2)c1)[C@H](Sc1ccccc1)c1ccccc1
|
C09245847_decoy
|
WEE1
|
Decoy
| 0
| -9.44585
| -9.94
| -1
| -12.369826
| 111,504
|
C=CCn1/c(=N/C(=O)c2cccc(S(=O)(=O)C(C)C)c2)sc2cc(S(N)(=O)=O)ccc21
|
C12309225_decoy
|
WEE1
|
Decoy
| 0
| -10.5872
| -7.35
| -2.62
| -7.567892
| 114,149
|
C[C@@H](S[C@@H]1[NH+]=c2ccc(Cl)cc2=[NH+]1)C(=O)N1CCCCCC1
|
C63730994_decoy
|
CXCR4
|
Decoy
| 0
| -8.22071
| -7.55
| -2.91
| -3.672923
| 83,581
|
CN(C)c1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4Cl)c32)cc1
|
C36618838_decoy
|
MK14
|
Decoy
| 0
| -5.53351
| -4.81
| 0.2
| -2.579841
| 177,009
|
Cc1cccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3ccc(F)cc3)C[C@@H]2C)c1
|
C32971158_decoy
|
WEE1
|
Decoy
| 0
| -9.49768
| -7.73
| -3.84
| -8.155457
| 116,726
|
O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
|
C38563338_decoy
|
MK14
|
Decoy
| 0
| -8.21018
| -5.16
| -3.18
| -3.903597
| 192,606
|
CC[C@@H]1CCCN(S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)C1
|
C37404937_decoy
|
MK14
|
Decoy
| 0
| -8.77199
| -4.61
| -2.29
| -4.368862
| 170,106
|
CCOc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCC[NH+]3CC)C(=O)Nc3ccc(Cl)cc3)cc2c1
|
C12708929_decoy
|
MK14
|
Decoy
| 0
| -8.13992
| -5.05
| -2.88
| -4.348925
| 176,129
|
CN(C(=O)CC[C@@H]1CCC[NH+](Cc2ccc(OCCO)cc2)C1)C1CC[NH+](C)CC1
|
C12021507_decoy
|
MK14
|
Decoy
| 0
| -8.50918
| -4.47
| -3.22
| -3.390337
| 161,677
|
CC1=C2[C@H](c3cccc(C(F)(F)F)c3)CC(=O)N[C@@H]2N(C2=NC=NC3=NC=N[C@@H]32)N1
|
C38598972_decoy
|
WEE1
|
Decoy
| 0
| -7.30213
| -8.3
| -3.97
| -6.291776
| 112,337
|
O=C(/C=C/c1ccc2ccccc2n1)N1CCc2sccc2[C@H]1c1cccs1
|
C08162099_decoy
|
MK14
|
Decoy
| 0
| -8.85713
| -5.3
| -2.84
| -3.902819
| 170,092
|
O=C(Cc1ccccc1[N+](=O)[O-])N1CCC[C@@H]1c1ccc2c(c1)OCCO2
|
C15541780_decoy
|
MK14
|
Decoy
| 0
| -6.56794
| -6.62
| -3.08
| -4.807206
| 171,790
|
C[C@H](Nc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)OCCO2
|
C32512453_decoy
|
MK14
|
Decoy
| 0
| -7.43382
| -4.42
| -1.38
| -3.572973
| 177,721
|
Cc1ccc2c(C)c(C(=O)N(Cc3ccc(Cl)cc3Cl)[C@H]3CCS(=O)(=O)C3)oc2c1
|
C39909326_decoy
|
MK14
|
Decoy
| 0
| -6.65031
| -4.68
| -2.29
| -2.937493
| 185,055
|
Cc1sc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(C#N)c1C
|
C02757266_decoy
|
MK14
|
Decoy
| 0
| -9.24454
| -4.42
| -0.49
| -4.742299
| 157,987
|
CC[C@@H]([NH3+])Cc1ccc(OCCc2scnc2C)c(Br)c1
|
C62704833_decoy
|
MK14
|
Decoy
| 0
| -8.56284
| -6.48
| -1.55
| -7.157684
| 169,816
|
O=C(NC(=S)Nc1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1)c1ccc2c(c1)OCO2
|
C32126266_decoy
|
WEE1
|
Decoy
| 0
| -9.55647
| -8.37
| -3.58
| -7.459593
| 115,777
|
CC(=O)c1cc2c(cc1NC(=O)COC(=O)/C=C/c1sc3ccccc3c1Cl)OCO2
|
C19298502_decoy
|
MK14
|
Decoy
| 0
| -6.17397
| -5.28
| -1.77
| -3.366644
| 184,794
|
O=C(Nc1ccc(F)cc1)c1nnc([C@H]2CCCN(C(=O)Nc3ccccc3C(F)(F)F)C2)s1
|
C33113028_decoy
|
WEE1
|
Decoy
| 0
| -8.697
| -9.31
| -1.57
| -8.072797
| 112,992
|
O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1nnc(SCc2ccc(Cl)cc2)s1
|
C32699884_decoy
|
MK14
|
Decoy
| 0
| -8.99717
| -5.82
| -2.02
| -5.06794
| 188,049
|
COc1ccc(NC(=O)Cc2c(C)nn(CC(C)C)c2C)cc1Cl
|
C07955999_decoy
|
CXCR4
|
Decoy
| 0
| -7.76274
| -8.21
| -1.64
| -10.253012
| 84,398
|
Cn1c(=O)c(-c2c(Cl)ccc(O)c2Cl)cc2cnc(Nc3ccccc3)nc21
|
CHEMBL181233_active
|
WEE1
|
Active
| 1
| -10.3313
| -10.56
| 0.19
| -16.829567
| 110,864
|
Cn1cc(/C=C2\Cc3ccccc3C2=O)c(-c2ccc([N+](=O)[O-])cc2)n1
|
C66405352_decoy
|
MK14
|
Decoy
| 0
| -6.87283
| -5.42
| -2.85
| -4.093978
| 171,769
|
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(COc2ccc(F)cc2Cl)c(C)s1
|
C01085011_decoy
|
MK14
|
Decoy
| 0
| -7.03658
| -5.1
| -0.81
| -3.444399
| 183,674
|
CC(=O)c1ccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2cccc(Cl)c2)cc1
|
C39879736_decoy
|
MK14
|
Decoy
| 0
| -7.09479
| -5.58
| -3.32
| -3.084342
| 181,311
|
CCCCn1c(C[NH+]2CCc3ccccc3C2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
|
C09793566_decoy
|
MK14
|
Decoy
| 0
| -9.00947
| -5.67
| -2.67
| -4.912512
| 166,828
|
CC[C@@H]1CCCC[NH+]1CC(=O)c1cc(C)n(CC)c1C
|
C35018577_decoy
|
MK14
|
Decoy
| 0
| -7.33621
| -4.38
| -4.38
| -2.896373
| 158,629
|
OC[C@H](Nc1ccc(Br)cc1)c1ccc(O)c(Cl)c1
|
C43490054_decoy
|
MK14
|
Decoy
| 0
| -8.98932
| -4.48
| -4.58
| -2.995566
| 165,900
|
CC(C)(C)c1ccc(C(=O)NNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
|
C10891557_decoy
|
WEE1
|
Decoy
| 0
| -9.54287
| -9.6
| -3.01
| -7.608744
| 114,223
|
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)c3cc(C)n([C@@H]4CCS(=O)(=O)C4)c3C)C2=O)cc1
|
C14266456_decoy
|
MK14
|
Decoy
| 0
| -8.54825
| -5.25
| -2.03
| -3.733198
| 163,885
|
CCOc1ccccc1/C=N/NC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
|
C59443913_decoy
|
MK14
|
Decoy
| 0
| -7.07366
| -6.16
| -4.97
| -4.420576
| 186,020
|
COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)[NH+]2CCC(O)CC2)cc1
|
C06300843_decoy
|
MK14
|
Decoy
| 0
| -6.62886
| -6.2
| -2.66
| -4.417143
| 162,884
|
CCOc1cc(/C=C2\C(=O)N(c3ccc(F)cc3)C(=O)N=C2[O-])ccc1OCc1ccc2c(c1)OCO2
|
C59135278_decoy
|
WEE1
|
Decoy
| 0
| -8.98218
| -9.85
| -0.67
| -8.961907
| 111,893
|
COc1ccc2c(c1)=C[C@@H](CN(C(=O)CCc1ccccc1)c1cccc(C)c1)C(=O)[NH+]=2
|
C63428322_decoy
|
CXCR4
|
Decoy
| 0
| -8.83195
| -7.49
| -1.93
| -6.807883
| 85,781
|
CN1/C(=C/C=C2CCCC(/C=C/C3=[N+](C)c4ccc([N+](=O)[O-])cc4C3(C)C)=C2Cl)C(C)(C)c2cc([N+](=O)[O-])ccc21
|
C04235333_decoy
|
MK14
|
Decoy
| 0
| -5.88949
| -5.59
| -3.57
| -3.09116
| 172,822
|
COc1cccc([C@@H](C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)OCc2ccc(C#N)cc2)c1
|
C23454061_decoy
|
MK14
|
Decoy
| 0
| -8.02754
| -6.08
| -5.07
| -4.436745
| 172,833
|
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)c3c(C)[nH]c4ccccc34)C2=O)cc1
|
C04304358_decoy
|
MK14
|
Decoy
| 0
| -6.35421
| -5.47
| -1.28
| -3.120303
| 175,324
|
CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(OCc3cccnc3C)ccc12
|
C40892959_decoy
|
MK14
|
Decoy
| 0
| -7.99636
| -6.44
| -1.93
| -4.909464
| 169,210
|
Oc1cccc(-c2conc3sc(N4N[C@@H](C(F)(F)F)C[C@@H]4c4ccc5ccccc5c4)cn3[nH]2)c1
|
C39940316_decoy
|
WEE1
|
Decoy
| 0
| -10.7396
| -9.3
| -1.97
| -8.079303
| 114,293
|
COc1ccc(-c2nc3cc(C)c(C)cc3o2)cc1NC(=S)NC(=O)c1ccc2c(c1)OCCO2
|
C09886244_decoy
|
WEE1
|
Decoy
| 0
| -10.8816
| -10.63
| -2.4
| -10.295664
| 114,064
|
CC[NH+]1CCc2c(sc3c2C(O)=N[C@@H](c2c(OC)ccc4ccccc24)N3)C1
|
C22635970_decoy
|
MK14
|
Decoy
| 0
| -9.21
| -5.33
| -2.93
| -3.813093
| 158,493
|
CCc1ccccc1NC(=O)c1cc2c(CO)cnc(C)c2o/c1=[NH+]\c1cc(OC)cc(OC)c1
|
C02953173_decoy
|
WEE1
|
Decoy
| 0
| -10.1151
| -8.89
| -0.92
| -10.102645
| 115,917
|
O=C(CSc1n/c(=N\S(=O)(=O)c2ccccc2)cc([O-])[nH]1)Nc1ccccc1C(F)(F)F
|
C06089020_decoy1
|
MK14
|
Decoy
| 0
| -9.32263
| -7.61
| null | -4.516065
| 186,568
|
C[C@H](O)c1nc2ccccc2n1C[C@H](O)COc1ccc(I)cc1
|
C13566921_decoy
|
MK14
|
Decoy
| 0
| -7.22129
| -5.01
| -1.41
| -3.485331
| 184,683
|
O=C1[NH+]=c2ccc(Cl)cc2=C(c2ccccc2)[C@@H]1C1=NN(C(=O)c2ccccc2F)[C@H](c2ccco2)C1
|
C39988950_decoy
|
MK14
|
Decoy
| 0
| -6.368
| -5.65
| -4.87
| -3.218346
| 172,499
|
CN(C)c1ccc([C@H](CNS(=O)(=O)N2CCCCCC2)c2c[nH]c3ccccc23)cc1
|
C29079324_decoy
|
MK14
|
Decoy
| 0
| -6.49877
| -5.48
| -2.45
| -3.665963
| 178,399
|
C1=C(CS/C(=N\C2CCCC2)NC2CCCC2)N2CCN=C2S1
|
CHEMBL454689_active
|
CXCR4
|
Active
| 1
| -8.57491
| -7.04
| -1.21
| -11.026709
| 82,627
|
CC(C)c1ccc2c(c1)CCCN2C(=O)[C@@H]1CCCN1C(=O)c1ccco1
|
C40157449_decoy
|
MK14
|
Decoy
| 0
| -5.36382
| -5.54
| -1.81
| -3.123911
| 191,397
|
COc1cc(/C=C(\C#N)C2[NH+]=c3ccccc3=[NH+]2)cc(Cl)c1OCc1ccccc1
|
C39934652_decoy
|
CXCR4
|
Decoy
| 0
| -8.39588
| -6.82
| -1.5
| -6.042858
| 83,563
|
COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccccc4SC)c3N2)cc1OC
|
C00866080_decoy
|
WEE1
|
Decoy
| 0
| -9.20196
| -7.64
| -2.1
| -7.401988
| 115,999
|
COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)ccc1OCC(C)C
|
C38684143_decoy
|
MK14
|
Decoy
| 0
| -7.65955
| -5.62
| -1.23
| -4.257432
| 184,660
|
CCCCC1(C)OC(=O)C(=Cc2cc(I)c(OCC(=O)[O-])c(OC)c2)C(=O)O1
|
C59337003_decoy
|
WEE1
|
Decoy
| 0
| -8.82334
| -5.08
| -0.91
| -4.929561
| 111,895
|
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C
|
C03846860_decoy
|
MK14
|
Decoy
| 0
| -6.66653
| -4.49
| -3.33
| -3.027524
| 157,972
|
COc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CC(C)(C)Oc3cc(C)ccc32)c2ccccc2)cc1
|
C22343501_decoy
|
MK14
|
Decoy
| 0
| -6.13302
| -5.2
| -3.7
| -4.137102
| 184,746
|
CCc1ccc([C@@H](C)NC(=O)[C@@H]2CN(C(=O)c3ccc(OC)cc3OC)CC23CC[NH2+]CC3)cc1
|
C39695994_decoy
|
WEE1
|
Decoy
| 0
| -8.82593
| -8.11
| -2.78
| -7.060743
| 111,081
|
COc1c2c(cc3c1[C@@H](C#C[C@@]1(O)C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@]4(C)C1)N(C)CC3)OCO2
|
C35498281_decoy
|
MK14
|
Decoy
| 0
| -9.20658
| -2.45
| -3.29
| -2.700147
| 158,095
|
C[NH+]1C[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2cccnc2)[C@]12C(=O)Nc1ccc(Cl)cc12
|
C08971880_decoy
|
MK14
|
Decoy
| 0
| -8.3092
| -5.01
| -1.46
| -3.42349
| 170,824
|
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N/N=C/c3c[nH]c4ccccc34)CC2)cc1
|
C27500571_decoy
|
WEE1
|
Decoy
| 0
| -8.24198
| -6.23
| -1.97
| -5.495625
| 113,625
|
Cc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CCC(C)C)C3)cc1
|
C05116995_decoy
|
MK14
|
Decoy
| 0
| -6.69442
| -4.43
| -1.27
| -2.983214
| 167,882
|
Fc1ccccc1COc1cccc(C[NH2+]CCCCn2cc[nH+]c2)c1
|
C67216283_decoy
|
CXCR4
|
Decoy
| 0
| -7.60444
| -8.34
| -1.84
| -7.717859
| 83,985
|
COc1ccc2c(c1)=C1CCN(C(=O)C34CC5CC(CC(C5)C3)C4)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]1[NH+]=2
|
C63526612_decoy
|
MK14
|
Decoy
| 0
| -5.00733
| -5.17
| -3.96
| -2.910214
| 172,516
|
C=C(C)Cn1c(N2C[C@H](C)C[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C
|
C02430950_decoy
|
MK14
|
Decoy
| 0
| -7.05026
| -4.39
| -1.1
| -3.009833
| 171,775
|
CC(C)c1ccc([C@@H]2C3=C(CCCC3=O)N=C(SCC(N)=O)C2C#N)cc1
|
C04136156_decoy
|
MK14
|
Decoy
| 0
| -7.81809
| -4.83
| -0.93
| -3.532895
| 169,322
|
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1
|
C04730281_decoy
|
WEE1
|
Decoy
| 0
| -6.43808
| -4.34
| 0.45
| -3.465852
| 112,365
|
COc1ccc(C2=C[C@H]3c4cc(Br)ccc4O[C@@]4(C(=O)Nc5ccc(C)cc54)N3N2)cc1
|
C01811924_decoy
|
MK14
|
Decoy
| 0
| -8.46697
| -5.61
| -1.86
| -3.384893
| 172,766
|
CC(C)COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(Br)ccc2F)cc1
|
C21239563_decoy
|
MK14
|
Decoy
| 0
| -7.07934
| -5.05
| -1.65
| -3.329171
| 160,340
|
C[C@@H](NC(=O)[C@H]1CCC[NH+](Cc2nc(-c3ccc(Cl)cc3Cl)no2)C1)c1ccc(N2CCCC2)cc1
|
C31055950_decoy
|
MK14
|
Decoy
| 0
| -10.9792
| -7.29
| -2.18
| -6.324872
| 162,800
|
O[C@H](C[NH2+]C1CCCCC1)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
|
C00758191_decoy
|
MK14
|
Decoy
| 0
| -6.90403
| -2.15
| -0.82
| -2.889957
| 166,022
|
CN1C(=O)N[C@@H](c2ccc(O)cc2)C2=C1CN(Cc1ccccc1)C2=O
|
C06668393_decoy
|
MK14
|
Decoy
| 0
| -5.34063
| -5.53
| -1.29
| -2.840826
| 192,724
|
Cc1c(NC(=O)CSc2nnc(-c3csc4c3CCCCC4)n2C)c(=O)n(-c2ccccc2)n1C
|
C39966247_decoy
|
MK14
|
Decoy
| 0
| -9.91556
| -6.6
| -3.63
| -6.163409
| 189,205
|
Cn1c(N2CC[NH+](CC(=O)N3CCOCC3)CC2)nc2sc3c(c2c1=O)CC(C)(C)OC3
|
C34735092_decoy
|
MK14
|
Decoy
| 0
| -7.91924
| -5.44
| -2.4
| -3.550482
| 168,585
|
C[C@@H](NC(=O)CNC(=O)c1sc2ccccc2c1Cl)[C@@H]1CCCO1
|
C52430638_decoy
|
MK14
|
Decoy
| 0
| -7.68741
| -6.48
| -2.39
| -4.187371
| 169,702
|
N#Cc1nc(N2CCC(COc3ccccc3)CC2)ccc1Cl
|
C67369315_decoy
|
MK14
|
Decoy
| 0
| -7.97624
| -4.8
| -2.07
| -3.522643
| 191,471
|
C[C@@H]([NH2+]C[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(F)cc1
|
C09703985_decoy
|
MK14
|
Decoy
| 0
| -7.56228
| -5.56
| -3.12
| -4.768432
| 182,828
|
O=C(CCNC(=O)N1CCC2=c3cc(Cl)ccc3=[NH+][C@@H]2C1)N1CCN(c2ccc(F)cc2)CC1
|
C63296155_decoy
|
MK14
|
Decoy
| 0
| -8.20522
| -6.38
| -1.53
| -4.064153
| 172,669
|
C[NH+](C)[C@@H](CNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)c1cccs1
|
C36685127_decoy
|
MK14
|
Decoy
| 0
| -9.34777
| -5.27
| -1.27
| -4.576967
| 161,886
|
CCOC(=O)[C@H]1[NH+]=c2ccc(OC)cc2=C1NC(=O)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
|
C38653093_decoy
|
MK14
|
Decoy
| 0
| -8.11544
| -7.3
| -2.9
| -4.693303
| 162,746
|
COc1ccccc1C[C@]1(C)NC(=O)N(CC(=O)N[C@H](c2ccc(F)cc2)c2cccs2)C1=O
|
C08882129_decoy
|
MK14
|
Decoy
| 0
| -7.13314
| -5.98
| -3.66
| -4.09575
| 183,825
|
COc1ccc2nc(NC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)sc2c1
|
C23076270_decoy
|
MK14
|
Decoy
| 0
| -7.86016
| -7.24
| -2.69
| -10.644093
| 171,292
|
N#CC1(C#N)[C@H](c2cccs2)[C@@H](C(=O)c2cccs2)N2c3ccccc3C=C[C@H]21
|
C16034378_decoy
|
MK14
|
Decoy
| 0
| -6.91065
| -5.24
| -3.1
| -3.073279
| 173,197
|
O=C(C[NH+]1CCN(Cc2cccc3ccccc23)CC1)NN1C(=O)NC2(CCCCC2)C1=O
|
C22782856_decoy
|
MK14
|
Decoy
| 0
| -7.46351
| -5.98
| -3.57
| -4.720194
| 161,826
|
CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)NCc3ccc(F)cc3)ccc21
|
C08596056_decoy
|
MK14
|
Decoy
| 0
| -6.45357
| -7.59
| -2.15
| -6.291563
| 180,061
|
CC1(C)CC(NC(=O)C[C@H]2C(=O)NCCN2Cc2cccs2)CC(C)(C)C1
|
C55576342_decoy
|
MK14
|
Decoy
| 0
| -7.45281
| -5.03
| -2.25
| -4.222367
| 178,013
|
CCOC(=O)c1c(NC(=O)CSc2nc3c(c(=O)[nH]2)CCCC3)sc2c1CC[C@@H](C)C2
|
C11905509_decoy
|
MK14
|
Decoy
| 0
| -9.49124
| -5.8
| -3.68
| -4.791892
| 183,179
|
Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c1
|
C02617848_decoy
|
MK14
|
Decoy
| 0
| -7.46161
| -4.44
| -2.42
| -3.527145
| 183,829
|
CCCCc1ccc(N2C([S-])=C(C#N)C(=O)N[C@H]2c2ccc3noc(-c4ccccc4)c3c2)cc1
|
C39887367_decoy
|
MK14
|
Decoy
| 0
| -6.55424
| 7.53
| -3.55
| 0.270015
| 160,399
|
CCCCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)[C@@]12C(=O)Nc1ccccc12
|
C02209860_decoy
|
MK14
|
Decoy
| 0
| -5.22067
| -4.62
| -2.59
| -3.124699
| 182,723
|
CC[NH+](CC)CCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1
|
C02457780_decoy
|
MK14
|
Decoy
| 0
| -6.17046
| -4.43
| -1.2
| -3.072305
| 160,122
|
Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C2\C(=O)Nc3ccccc32)c2ccc(C)c(C)c2)cc1
|
C17886947_decoy1
|
MK14
|
Decoy
| 0
| -7.36914
| -4.22
| null | -3.304175
| 181,670
|
Cc1ccc(C(=O)NNC(=S)NC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccccc23)cc1
|
C02727077_decoy
|
WEE1
|
Decoy
| 0
| -7.83663
| -9.03
| -4.5
| -7.32312
| 115,368
|
CCCC[C@@H]1CN(CC2CCN(C(=O)C3=CC4=CC=N[C@@H]4C=C3)CC2)[NH2+]N1
|
C63870727_decoy
|
MK14
|
Decoy
| 0
| -7.70764
| -6.53
| -3.4
| -4.909212
| 191,065
|
CSc1cccc(NC(=O)N2Cc3c(sc4c3CCCC4)-n3cccc3[C@@H]2c2ccccc2)c1
|
C21539353_decoy
|
MK14
|
Decoy
| 0
| -6.11938
| -5.01
| -4.08
| -3.159126
| 193,449
|
Cc1ccc([C@H](CNC(=O)N2CCN(c3cc[nH+]cc3)CC2)[NH+]2CCCC2)cc1
|
C64237504_decoy
|
MK14
|
Decoy
| 0
| -8.10698
| -5.74
| -2.93
| -5.210224
| 161,712
|
CCCCOc1ccc([C@@H]2C(C(=O)c3nc4c(C)cccn4c3C)=C([O-])C(=O)N2CCCOC)cc1OCC
|
C35484284_decoy
|
MK14
|
Decoy
| 0
| -6.12478
| -6.06
| -4.81
| -3.841042
| 186,088
|
Brc1cccc(C[NH2+]C[C@@H]2COc3ccccc3O2)c1
|
C20137596_decoy
|
MK14
|
Decoy
| 0
| -7.88989
| -5.55
| -1.76
| -4.449872
| 192,227
|
CNC(=O)C1=C(C)[NH+]=C2SCCCN2[C@@H]1c1ccc(NC(=O)/C=C/c2ccccc2)cc1
|
C35337739_decoy
|
WEE1
|
Decoy
| 0
| -7.06582
| -7.13
| -1.55
| -5.758446
| 114,507
|
O=C(CCN1C(=O)COc2ccccc21)NC[C@H](C1=c2ccccc2=[NH+]C1)c1cccs1
|
C64137506_decoy
|
MK14
|
Decoy
| 0
| -9.05122
| -5.56
| -1.09
| -4.594667
| 192,368
|
C[C@H]([NH2+]Cc1c(OCC(=O)NC(C)(C)C)ccc2ccccc12)C12CC3CC(CC(C3)C1)C2
|
C20872887_decoy
|
MK14
|
Decoy
| 0
| -6.5658
| -5.65
| -4.71
| -4.414167
| 168,483
|
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