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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(Nc1ccc(-c2nnnn2C2CC2)cc1)N[C@@H]1CCOc2ccccc21
|
C44016377_decoy
|
WEE1
|
Decoy
| 0
| -8.12348
| -11.56
| -1.04
| -14.499901
| 112,373
|
COC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCC[C@@H](C)C4)cc3)c2C(N)=O)C1
|
C09325321_decoy
|
MK14
|
Decoy
| 0
| -8.87787
| -5.67
| -2.15
| -4.751176
| 193,175
|
CC[C@@]1(c2cccc(Cl)c2)NC(=O)N(C[C@H](O)COc2cccc3ccccc23)C1=O
|
C40034734_decoy
|
MK14
|
Decoy
| 0
| -8.42763
| -6.08
| -1.46
| -4.183519
| 178,411
|
CC(C)NC(=O)[C@H](C)N1CCN(c2ccccc2O)CC1
|
C12533902_decoy
|
MK14
|
Decoy
| 0
| -8.23081
| -6.73
| -2.43
| -4.468729
| 171,609
|
O=C(NCCC1=c2ccccc2=[NH+]C1)[C@H]1CC12CCN(C(=O)[C@@H](c1ccccc1)C1CCCC1)CC2
|
C64143470_decoy
|
MK14
|
Decoy
| 0
| -8.92423
| -4.03
| -3.5
| -4.549909
| 164,969
|
Cc1n[nH]c2cnc(-c3cc(OC[C@@H]([NH3+])CC4=c5ccccc5=[NH+]C4)cnc3-c3ccoc3)nc12
|
C52569908_decoy
|
MK14
|
Decoy
| 0
| -5.39279
| -7.82
| -1.77
| -3.740983
| 163,555
|
NC(=O)N[C@H](CC(=O)Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(Cl)cc1
|
C07781529_decoy
|
MK14
|
Decoy
| 0
| -8.01825
| -5.51
| -1.84
| -3.967717
| 179,727
|
C#C[C@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@@]4(C)[C@@H]3CC[C@]21C
|
C43741555_decoy
|
WEE1
|
Decoy
| 0
| -10.4796
| -8.54
| -1.53
| -8.393728
| 115,191
|
CCNC(=O)COc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)[O-])cc1OC
|
C12800687_decoy
|
MK14
|
Decoy
| 0
| -8.39327
| -6.2
| -1.86
| -4.823762
| 177,828
|
Cc1ccc(C(=O)[C@@H]2[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]3CSC[NH+]3[C@]23C(=O)Nc2ccccc23)cc1
|
C09331345_decoy
|
MK14
|
Decoy
| 0
| -6.70773
| -5.11
| -1.77
| -3.09784
| 170,527
|
Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)[NH+]1CCCCC1
|
C13008134_decoy
|
MK14
|
Decoy
| 0
| -7.26919
| -6.25
| -2.1
| -5.097517
| 190,132
|
COc1cc2c(c(OC)c1OC)-c1ccc(NCCC3=c4ccccc4=[NH+]C3)c(=O)cc1[C@H](NC(C)=O)CC2
|
C63625931_decoy
|
WEE1
|
Decoy
| 0
| -9.075
| -7.51
| -1.11
| -7.529455
| 111,801
|
O=C(c1sccc1S(=O)(=O)N1CCc2ccccc2C1)N1CCCc2ccccc21
|
C58481691_decoy
|
MK14
|
Decoy
| 0
| -7.61582
| -4.59
| -3.72
| -3.346976
| 192,160
|
COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C([O-])C(=O)N2CCC[NH+](C)C)cc(Br)c1O
|
C35443027_decoy
|
MK14
|
Decoy
| 0
| -6.14167
| -6.06
| -1.47
| -3.844531
| 180,052
|
CCOc1ccc([C@@H]2[C@@H]3[NH+]=c4ccccc4=C3CCN2C(=O)c2ccc(Br)cc2)cc1
|
C63697927_decoy
|
MK14
|
Decoy
| 0
| -6.27031
| -4.74
| -2.05
| -3.000554
| 191,768
|
C[C@H](c1ccc(F)c(F)c1)[NH+](C)CC(=O)NN1C(=O)NC2(CCCCC2)C1=O
|
C12942000_decoy
|
MK14
|
Decoy
| 0
| -7.10676
| -5.19
| -2.67
| -3.682821
| 188,978
|
Cc1cccc2c1=[NH+][C@H]1N=C(N/N=C\c3cccc(O)c3)[NH+]=NC=21
|
C39732716_decoy2
|
MK14
|
Decoy
| 0
| -7.86982
| -8.32
| null | -7.053237
| 161,252
|
CN(C)c1cc(Nc2ccccc2)c2c(=O)n(-c3ccccc3)c(=O)n(-c3ccccc3)c2[nH+]1
|
C02380567_decoy
|
MK14
|
Decoy
| 0
| -6.50167
| -5.07
| -3.79
| -3.114275
| 170,872
|
O[C@H](CN1CC[NH+](CCc2cccs2)CC1)c1ccc(OC(F)F)cc1
|
C66435218_decoy
|
MK14
|
Decoy
| 0
| -8.86963
| -5.19
| -4.73
| -4.047976
| 173,516
|
Cn1c(SCC(=O)N2CCCc3ccccc32)nc2scc(-c3ccccc3)c2c1=O
|
C03447616_decoy
|
MK14
|
Decoy
| 0
| -6.69869
| -5.59
| -1.48
| -3.157957
| 170,043
|
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)N/N=C/c2ccc(N(C)C)cc2)ccc1O
|
C59384258_decoy
|
MK14
|
Decoy
| 0
| -7.74605
| -5.14
| -1.99
| -4.87873
| 190,706
|
CCOC(=O)Cc1csc(NC(=O)CSc2nc(N)c3c4c(sc3n2)C[C@H](C)CC4)n1
|
C36220423_decoy
|
MK14
|
Decoy
| 0
| -9.67723
| -5.01
| -2.31
| -4.840497
| 186,648
|
CC(C)(C)N(Cc1ccccc1)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1N
|
C13096592_decoy
|
MK14
|
Decoy
| 0
| -6.77871
| -6.93
| -4.44
| -4.128052
| 178,430
|
COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3[C@H]3C=CC[C@H]32)cc1O
|
C14457453_decoy
|
MK14
|
Decoy
| 0
| -8.23158
| -6.21
| -2.41
| -5.356824
| 166,685
|
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NS(=O)(=O)N1CC[NH2+]CC1
|
C40860593_decoy
|
MK14
|
Decoy
| 0
| -6.42946
| -5.66
| -3.86
| -3.339664
| 158,688
|
NC(=O)[C@@H]1CCCN(c2ccc(C(=O)Oc3ccc(C4SCCS4)cc3)cc2)C1
|
C58381835_decoy
|
MK14
|
Decoy
| 0
| -8.3163
| -5.83
| -0.96
| -4.146204
| 184,716
|
CCc1ccc([C@@H](C)NC(=O)CN2C(=O)NC3(CCC(C(C)(C)C)CC3)C2=O)cc1
|
C36714421_decoy
|
MK14
|
Decoy
| 0
| -6.91758
| -6.28
| -4.41
| -4.473148
| 193,359
|
COc1cc(/C=N/NC(=O)[C@H]2[C@H]3CCCC[C@]32C)cc(Br)c1O
|
C04322679_decoy
|
WEE1
|
Decoy
| 0
| -8.49174
| -5.25
| -2.04
| -4.459109
| 116,682
|
CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1OC
|
C21239194_decoy
|
MK14
|
Decoy
| 0
| -7.24739
| -5.13
| -2.44
| -3.335877
| 177,950
|
O=C(N/N=C/c1cc([O-])ccc1[N+](=O)[O-])/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
|
C20074935_decoy
|
MK14
|
Decoy
| 0
| -6.51567
| -5.79
| -4.38
| -4.361037
| 186,483
|
Cc1ccc([C@@H](NC2=[NH+]CCN2)c2cccc(O)c2)cc1
|
C21985945_decoy
|
MK14
|
Decoy
| 0
| -6.08126
| -6.33
| -0.21
| -3.563965
| 159,172
|
Cc1cc(Br)cc(C)c1OCC(=O)Nc1sc2c(c1C#N)CCCC2
|
C01930500_decoy
|
MK14
|
Decoy
| 0
| -8.24437
| -4.72
| -1.88
| -3.587207
| 185,452
|
COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3ccc(O)cc3)C2=O)cc1
|
C03579548_decoy
|
MK14
|
Decoy
| 0
| -7.39593
| -4.68
| -2.36
| -3.964456
| 184,827
|
NC(=O)c1ccc(-c2cncc(OC[C@@H]([NH3+])CC3=c4ccccc4=[NH+]C3)c2)cc1
|
C52627780_decoy
|
CXCR4
|
Decoy
| 0
| -9.02568
| -7.53
| -1.8
| -6.829803
| 83,277
|
C[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)N3CCOCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)C1CCCCC1
|
C20466570_decoy
|
MK14
|
Decoy
| 0
| -7.99947
| -4.69
| -2.77
| -3.42734
| 174,441
|
COc1ccc2oc(C)c(C(=O)NNC(=O)Cc3ccccc3F)c2c1
|
C66784287_decoy
|
MK14
|
Decoy
| 0
| -5.96663
| -5.66
| -2.11
| -3.640311
| 166,319
|
CC[C@H](c1nnnn1CCc1ccccc1)[NH+](CCc1ccccc1C)Cc1cc2cccc(C)c2[nH]c1=O
|
C13495886_decoy
|
MK14
|
Decoy
| 0
| -6.65352
| -6.44
| -2.05
| -4.161203
| 162,392
|
Cc1cc(C(=O)Nc2n[nH]c(-c3ccc(C)s3)n2)c2c(C)nn(C)c2n1
|
C50006675_decoy
|
WEE1
|
Decoy
| 0
| -7.9353
| -8.9
| -0.52
| -7.142106
| 112,374
|
Nn1c(S[C@@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)nnc1C1CC1
|
C09463098_decoy
|
MK14
|
Decoy
| 0
| -9.06572
| -5.56
| -2.96
| -4.285169
| 178,578
|
Cn1nc(NC(=O)C(c2ccccc2)c2ccccc2)c2c1NC(=O)C[C@@H]2c1ccccc1
|
C44388712_decoy
|
MK14
|
Decoy
| 0
| -6.60748
| -7.06
| -4.62
| -3.891809
| 174,453
|
CCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@]1([NH2+][C@@H]2CCC(=O)[O-])C(=O)Nc2c(CC)cccc21
|
C20548401_decoy
|
MK14
|
Decoy
| 0
| -5.69523
| -6.15
| -1.65
| -3.336604
| 192,051
|
O=C(C[C@@H]1C(=O)NCCN1Cc1ccccc1F)NC1CCCCCCC1
|
C15068829_decoy
|
MK14
|
Decoy
| 0
| -6.98168
| -4.64
| -1.78
| -3.399001
| 178,856
|
COc1cc(=O)n(-c2ccc(C)cc2)nc1C(=O)N[C@@H]1CCCC[C@H]1C
|
C07457596_decoy
|
MK14
|
Decoy
| 0
| -7.58924
| -7.72
| -1.2
| -13.628673
| 176,737
|
N#Cc1c(NC(=O)Cc2ccc3ccccc3c2)sc2c1CCC2
|
C13972961_decoy
|
MK14
|
Decoy
| 0
| -8.44611
| -6.44
| -1.25
| -4.573286
| 173,436
|
C[C@H]1CCCC[NH+]1[C@@H](C)CNC(=O)c1ccc(S(=O)(=O)NC(C)(C)C)o1
|
C32737613_decoy
|
MK14
|
Decoy
| 0
| -6.62168
| -4.64
| -2.59
| -3.711759
| 188,987
|
C=CCOc1ccc([C@H]2c3c(-c4cc(C)cc(C)c4O)n[nH]c3C(=O)N2Cc2ccco2)cc1OCC
|
C39912233_decoy
|
MK14
|
Decoy
| 0
| -6.27564
| -4.81
| -1.91
| -3.204867
| 184,663
|
CCC(CC)CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@H]1c1ccco1
|
C12731067_decoy
|
MK14
|
Decoy
| 0
| -7.05985
| -5.75
| -2.51
| -3.721169
| 184,920
|
C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]3CC[C@](O)(C[NH+](CCO)CCO)[C@]3(C)CC[C@@H]12
|
C05022534_decoy
|
MK14
|
Decoy
| 0
| -10.1095
| -4.27
| -3.59
| -4.21097
| 165,374
|
COc1ccc([C@H]2[NH+]=NC=C2C[NH2+][C@@H](Cn2cc[nH+]c2)C(C)(C)C)c(F)c1
|
C39371519_decoy
|
CXCR4
|
Decoy
| 0
| -8.75781
| -7.75
| -3.6
| -8.033428
| 83,739
|
C[C@H](NC(=O)c1ccccc1N1CCC(NC(=O)NC(C)(C)C)CC1)c1ccccc1
|
C37525355_decoy
|
WEE1
|
Decoy
| 0
| -7.72428
| -6.78
| -2.73
| -6.358022
| 115,136
|
C[C@@]12C=C/C(=N\OCC(=O)N[C@H](C(=O)[O-])c3ccccc3)C=C1CC[C@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]2(C)O
|
C37237737_decoy
|
MK14
|
Decoy
| 0
| -5.93748
| -7.41
| -3.25
| -3.949221
| 186,546
|
O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(I)c(O)c1
|
C01058661_decoy
|
MK14
|
Decoy
| 0
| -8.29829
| -4.62
| -1.72
| -3.547223
| 192,527
|
CC[C@@H]1CCCN(C(=O)NCc2ccc(Cl)s2)C1
|
C46995799_decoy
|
MK14
|
Decoy
| 0
| -7.63023
| -6.84
| -1.9
| -7.915411
| 185,852
|
CCOc1ccccc1-c1cc(O)c2cc/c(=[NH+]\C(=O)CCc3cc(Cl)no3)cc-2o1
|
C41358981_decoy
|
MK14
|
Decoy
| 0
| -9.95344
| -6.18
| -2.12
| -4.739881
| 192,454
|
COc1ccc2cc(C[NH+](C3CCCCC3)[C@@H](c3nnnn3C(C)(C)C)C(C)C)c(=O)[nH]c2c1
|
C13498709_decoy
|
MK14
|
Decoy
| 0
| -6.55672
| -4.84
| -3.95
| -3.296139
| 183,434
|
C[C@@H](NC(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1)c1cccc(NC(=O)c2ccccc2)c1
|
C58821561_decoy
|
WEE1
|
Decoy
| 0
| -9.82008
| -10.07
| -2.98
| -8.596705
| 111,347
|
CC(C)c1ccccc1/N=C/c1cc(Br)c(N2CCCC2)o1
|
C59249340_decoy
|
MK14
|
Decoy
| 0
| -8.30489
| -4.38
| -1.5
| -3.369718
| 173,967
|
COc1ccccc1/C=C/C[NH+]1CCNC(=O)[C@H]1CC(=O)NC1C2CC3CC(C2)CC1C3
|
C11662642_decoy
|
MK14
|
Decoy
| 0
| -8.81038
| -4.98
| -3.3
| -4.044103
| 168,734
|
O=C(Cc1cccc2ccccc12)NC(=S)Nc1ccc(N2CCCCC2)cc1
|
C01126159_decoy
|
MK14
|
Decoy
| 0
| -8.56368
| -4.29
| -2.53
| -3.847716
| 178,329
|
C[C@H](NC(=O)[C@@H]1COc2ccccc2O1)[C@H](c1cccs1)N1CC[NH+](Cc2ccccc2)CC1
|
C38595784_decoy
|
WEE1
|
Decoy
| 0
| -8.18732
| -9.1
| -1.42
| -8.595601
| 111,629
|
O=C(NC[C@H]1CC[NH+](CC(F)(F)F)C1)N[C@H]1CCOc2ccccc21
|
C43165241_decoy
|
CXCR4
|
Decoy
| 0
| -7.50981
| -9.44
| -2.25
| -8.668699
| 85,923
|
Cc1cccc(C(=O)Nc2c(C(=O)NCCC(C)C)[nH]c3ccc(C)cc23)c1
|
C21362164_decoy
|
MK14
|
Decoy
| 0
| -5.88757
| -5.34
| -4.61
| -3.400028
| 188,189
|
O=C(NCc1ccc(OC(F)F)cc1)[C@@H]1CN(C(=O)c2cccc(Br)c2)CC12CC[NH2+]CC2
|
C39673277_decoy
|
WEE1
|
Decoy
| 0
| -8.78335
| -8.12
| -3.51
| -7.680577
| 113,937
|
N/C(=N/O)C1(NC(=O)c2cscn2)CCCCCC1
|
C62361553_decoy
|
WEE1
|
Decoy
| 0
| -8.08787
| -4.22
| 0
| -4.540586
| 112,751
|
C[C@H]([NH2+][C@H]1CC(=O)N(c2ccc(/N=N\c3ccccc3)cc2)C1=O)C12CC3CC(CC(C3)C1)C2
|
C27550182_decoy
|
MK14
|
Decoy
| 0
| -8.51273
| -5.41
| -1.37
| -3.952889
| 170,447
|
CC(C)(C)c1ccc([C@H]2c3sc([S-])nc3S[C@@H]3C(=O)N(C(N)=O)C(=O)[C@H]23)cc1
|
C39886749_decoy
|
WEE1
|
Decoy
| 0
| -8.07545
| -5.16
| -1.76
| -4.032086
| 113,503
|
CCOC(=O)c1oc2c(C[NH+]3CCCC[C@@H]3C)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2n1C
|
C08740644_decoy
|
MK14
|
Decoy
| 0
| -7.38979
| -5.32
| -3.44
| -3.549409
| 188,527
|
O=C(CN1C(=O)NC2(CCCCC2)C1=O)N[C@H]1C[C@H]1c1ccccc1
|
C67512281_decoy
|
MK14
|
Decoy
| 0
| -5.29354
| -7.51
| -2.13
| -3.652998
| 191,120
|
CCN(CC)c1ccc([C@@H]2Nc3c(C(N)=O)cccc3[C@H]3C=CC[C@@H]32)cc1
|
C14461465_decoy
|
MK14
|
Decoy
| 0
| -8.76563
| -4.29
| -0.98
| -3.479507
| 159,427
|
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccccc1[N+](=O)[O-]
|
C06186955_decoy
|
MK14
|
Decoy
| 0
| -4.87621
| -5.86
| -3.29
| -3.395846
| 182,157
|
O=[N+]([O-])c1cccc(CNc2cc(Br)ccc2Br)c1
|
C37121477_decoy
|
MK14
|
Decoy
| 0
| -7.19659
| -5.35
| -3.26
| -4.026552
| 192,709
|
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(F)cc1
|
C08416175_decoy
|
MK14
|
Decoy
| 0
| -7.658
| -5.12
| -4.66
| -3.783844
| 180,351
|
Cc1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)[C@@H](C)O)cccc1[N+](=O)[O-]
|
C13148731_decoy
|
MK14
|
Decoy
| 0
| -6.55676
| -6.06
| -3.76
| -3.522708
| 166,381
|
COc1cccc(/C=N/NC2=[NH+][C@@H]3[NH+]=c4c(C)cccc4=C3N=N2)c1O
|
C39769725_decoy
|
MK14
|
Decoy
| 0
| -5.70037
| -6.43
| -1.34
| -3.510934
| 161,240
|
Cc1ccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2c1[C@H](C)CC2=O
|
C10663629_decoy
|
MK14
|
Decoy
| 0
| -7.38569
| -5.5
| -3.27
| -4.590575
| 171,786
|
CC1(C)[C@H]2CC[C@]1(C)/C(=N\NC(=O)COC(=O)c1c[nH]c3ccccc13)C2
|
C57722583_decoy
|
MK14
|
Decoy
| 0
| -7.80108
| -6.04
| -2.02
| -4.011127
| 178,800
|
CCC(=O)Nc1cc(-c2ccc(C)cc2)nn(CC(=O)Nc2ccc(Br)c(C)c2C)c1=O
|
C46079323_decoy
|
MK14
|
Decoy
| 0
| -7.01991
| -6.05
| -2.82
| -3.897686
| 184,071
|
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)Nc1ccc4c(c1)nc1n4CCCCC1)(C3)C2
|
C40160464_decoy
|
MK14
|
Decoy
| 0
| -7.57363
| -6.19
| -2.38
| -4.035992
| 175,502
|
CC(C)Cn1c(=O)[nH]c2sc3c(c2c1=O)CCCC3
|
C32609567_decoy
|
MK14
|
Decoy
| 0
| -8.11125
| -4.54
| -2.09
| -3.193115
| 170,636
|
CSc1ccc(/C=N/NC(=O)c2nn(C)c(=O)c3ccccc23)cc1
|
C08341774_decoy
|
MK14
|
Decoy
| 0
| -7.93263
| -5.5
| -0.89
| -4.09698
| 188,377
|
Cc1ccc(C)c(NCc2ccccc2OCc2ccc(Cl)cc2Cl)c1
|
C02093809_decoy
|
MK14
|
Decoy
| 0
| -9.21609
| -6.15
| -1.88
| -4.670396
| 185,372
|
CC[NH+]1CCC[C@@H]1CN1C(=O)[C@H]2[C@@H](C(=O)Nc3cccc(C)c3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1C
|
C34849347_decoy
|
MK14
|
Decoy
| 0
| -8.24174
| -5.22
| -2.64
| -3.971665
| 179,937
|
CSc1ccccc1C[NH+]1CCC(CNS(=O)(=O)c2ccc(OCC(C)C)cc2)CC1
|
C49523471_decoy
|
MK14
|
Decoy
| 0
| -10.8651
| -4.89
| -5.21
| -4.939874
| 174,358
|
CCN(CC)c1ccc([C@H]2NC(=O)c3c(sc4c3CC[NH+](Cc3ccccc3)C4)N2)cc1
|
C04091837_decoy
|
MK14
|
Decoy
| 0
| -7.92171
| -5
| -0.8
| -3.43423
| 169,074
|
CC(C)c1ccc2c(c1)/C(=N\NC(=O)C[NH+](Cc1ccccc1)Cc1ccccc1)C(=O)N2
|
C59166039_decoy
|
MK14
|
Decoy
| 0
| -8.37817
| -5.41
| -3.95
| -5.437013
| 168,763
|
C[NH+]1C[C@](C)(O)[C@@](O)(C#Cc2ccccc2)C[C@@H]1c1ccccc1
|
C33428853_decoy
|
MK14
|
Decoy
| 0
| -6.49481
| -5.41
| -0.84
| -2.506393
| 159,875
|
Cc1cc(NC(=O)[C@@H](C)SCC(=O)Nc2nc(-c3ccc(Br)cc3)c(C)s2)no1
|
C14911495_decoy
|
WEE1
|
Decoy
| 0
| -9.19227
| -8.13
| -4.67
| -8.531482
| 115,974
|
CCCCN(C(=O)Cc1c[nH]c2ccccc12)[C@H]1C(=O)N=C([O-])N(Cc2ccccc2)[C@H]1[NH3+]
|
C39419581_decoy
|
MK14
|
Decoy
| 0
| -4.39702
| -5.97
| -2.59
| -3.247906
| 190,651
|
CC[C@H]1C[NH+](C[C@@H]2C=c3ccccc3=[NH+]2)Cc2cc(OC)ccc2O1
|
C64622258_decoy
|
CXCR4
|
Decoy
| 0
| -8.30186
| -6.24
| -1.97
| -5.39199
| 83,884
|
C[C@@]1(c2ccc(Br)cc2)NC(=O)N(CN2CCC(C(=O)N3CCCCCC3)CC2)C1=O
|
C12799242_decoy
|
MK14
|
Decoy
| 0
| -6.81241
| -4.67
| -3.8
| -3.266853
| 168,192
|
O=C1CCCc2ccc(S(=O)(=O)Nc3ccc(-c4cn5c(n4)SCC5)cc3)cc21
|
C10251828_decoy
|
MK14
|
Decoy
| 0
| -8.56699
| -5.77
| -2.62
| -3.808033
| 174,591
|
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)NC[C@H](C1=c2ccccc2=[NH+]C1)c1ccccc1Cl
|
C63234405_decoy
|
MK14
|
Decoy
| 0
| -9.18707
| -7.84
| -2.73
| -7.975731
| 180,812
|
Cc1cccc(Nc2nnc(SCC(=O)N3CCc4cc(S(N)(=O)=O)ccc43)s2)c1
|
C16805195_decoy
|
MK14
|
Decoy
| 0
| -9.27027
| -6.86
| -2.79
| -5.673335
| 164,136
|
CCOC(=O)c1ccc(N[C@@H]2[NH+]=c3ccccc3=N/C2=N\S(=O)(=O)c2cccc3nsnc23)cc1
|
C38965602_decoy
|
MK14
|
Decoy
| 0
| -6.76006
| -5.88
| -1.83
| -3.881627
| 162,471
|
CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N\Nc1ccc(S(N)(=O)=O)cc1
|
C08861105_decoy
|
MK14
|
Decoy
| 0
| -8.89767
| -6.61
| -1.3
| -5.138497
| 191,313
|
COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)N[C@H](C)c3ccc(Cl)cc3Cl)n2)cc1
|
C12687831_decoy
|
MK14
|
Decoy
| 0
| -7.17835
| -4.98
| -1.02
| -3.417534
| 178,440
|
CCOc1cccc([C@H]2CC(c3ccc(CC)cc3)=N[C@H](c3cccc(OC)c3)[NH2+]2)c1O
|
C09542629_decoy
|
MK14
|
Decoy
| 0
| -6.6499
| -5.28
| -1.19
| -3.558503
| 161,128
|
Cc1ccc(OCC(=O)Nc2ccccc2)c([C@@H](C)O)c1
|
C35630388_decoy
|
CXCR4
|
Decoy
| 0
| -6.9441
| -7.71
| -1.13
| -7.787407
| 83,444
|
COc1ccc(C)cc1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCO2)c1ccc(C)c(C)c1
|
C16474294_decoy
|
WEE1
|
Decoy
| 0
| -8.51644
| -8.62
| -3.32
| -9.816792
| 116,416
|
CC[C@H]1NN[C@@H](NC(=O)[C@@H]2CC(=O)N(CCc3c[nH]c4ccc(C)cc34)C2)S1
|
C39147131_decoy
|
MK14
|
Decoy
| 0
| -8.85292
| -5.5
| -1.69
| -5.177878
| 180,197
|
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