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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
Cc1ccc(NC(=O)[C@H](C)Sc2nc(N)c3c4c(sc3n2)CCCC4)c(C)c1
|
C07204025_decoy
|
MK14
|
Decoy
| 0
| -8.29676
| -5.24
| -2.5
| -3.899831
| 191,340
|
Cc1ccc(NC(=O)NC(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c(C)c1
|
C03463756_decoy
|
MK14
|
Decoy
| 0
| -7.27727
| -6.38
| -2.42
| -3.85291
| 162,937
|
O=[P@@]1(Cc2ccccc2)N[NH+]2C[C@@H]3C=C(Br)C(Cc4ccccc4)=C[C@H]3C[C@@H]2CO1
|
C39466497_decoy
|
MK14
|
Decoy
| 0
| -9.65296
| -5.49
| -2.21
| -4.368682
| 172,901
|
CCCCN1C(=O)N(C2CCCCC2)[C@@H](N(O)C(=O)NC2CCCCC2)C1(C)C
|
C05003882_decoy
|
MK14
|
Decoy
| 0
| -6.02929
| -4
| -2.03
| -2.361876
| 191,623
|
Cc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1
|
C09237408_decoy
|
WEE1
|
Decoy
| 0
| -7.42125
| -5.81
| -2.05
| -4.4264
| 115,157
|
C[C@H](c1nnc(S[C@H](C)C(=O)NCCC2=CCCCC2)n1-c1ccc(F)cc1)[NH+]1CCCCC1
|
C09953087_decoy
|
MK14
|
Decoy
| 0
| -7.63101
| -3.86
| -2.71
| -3.462093
| 162,774
|
N#CC1=C(N)N(c2ccccc2C(F)(F)F)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])s1
|
C12375405_decoy
|
MK14
|
Decoy
| 0
| -6.3505
| -5.46
| -1.84
| -3.225279
| 173,980
|
OCC[C@@H]1CN(C[C@H]2C=c3ccccc3=[NH+]2)CC[NH+]1Cc1ccccc1F
|
C64058603_decoy
|
MK14
|
Decoy
| 0
| -6.58202
| -5.19
| -3.51
| -3.628473
| 160,961
|
Cn1c(SCC(=O)Nc2cccc3nsnc23)nnc1-c1ccc(N)cc1
|
C09145601_decoy
|
MK14
|
Decoy
| 0
| -7.70539
| -5.53
| -1.27
| -4.438683
| 184,280
|
CCOC(=O)c1ccccc1NC(=O)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@H]1c1ccccc1F
|
C64622814_decoy
|
MK14
|
Decoy
| 0
| -6.37367
| -4.86
| -3.69
| -3.236271
| 170,469
|
O=C(CS[C@H]1CCc2ccccc2N=C1O)NCCC1=c2cc(F)ccc2=[NH+]C1
|
C63303161_decoy
|
MK14
|
Decoy
| 0
| -9.61913
| -5.55
| -5.85
| -4.463306
| 171,920
|
CCCCN1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)N[C@@]3(C(=O)Nc4ccc(Br)cc43)[C@@H]2C1=O
|
C20567096_decoy
|
MK14
|
Decoy
| 0
| -6.94666
| -6.27
| -2.3
| -3.536155
| 161,814
|
C[C@@H](NC(=O)c1ccc(-c2nc3ccccc3s2)o1)c1cccs1
|
C36622110_decoy
|
MK14
|
Decoy
| 0
| -8.9466
| -4.73
| -0.89
| -3.815429
| 175,551
|
Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N[C@@H](C[NH+]2CCc3ccccc3C2)C(C)(C)C)cc1
|
C40146930_decoy
|
MK14
|
Decoy
| 0
| -7.19493
| -4.74
| -3.59
| -3.690257
| 190,254
|
CCN1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(C)=O
|
C12653257_decoy
|
MK14
|
Decoy
| 0
| -4.77392
| -5.14
| -0.92
| -2.298963
| 174,080
|
Cc1ccc([C@@H](C)NC(=O)c2ccc(Cc3c(C)noc3C)o2)c(C)c1
|
C28246586_decoy
|
MK14
|
Decoy
| 0
| -7.59145
| -5.13
| -2.54
| -3.78613
| 190,946
|
CCC[C@@](O)(c1ccc(OC)cc1)[C@H](C[NH+]1CCCCC1)c1ccc(Cl)cc1
|
C27249907_decoy
|
MK14
|
Decoy
| 0
| -5.85123
| -4.11
| -1.84
| -3.088831
| 167,242
|
CCCCCCNC(=O)[C@H]1CN(C(=O)Cc2ccc(Cl)cc2)CC12CC[NH2+]CC2
|
C39660314_decoy
|
MK14
|
Decoy
| 0
| -6.24813
| -4.73
| -5.94
| -3.522663
| 168,805
|
Cc1cc(C)cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)C2)c1
|
C35379142_decoy
|
WEE1
|
Decoy
| 0
| -9.55304
| -10.23
| -3.09
| -10.170081
| 114,150
|
Cn1c(=O)c(-c2c(Cl)cc(O)cc2Cl)cc2cnc(Nc3ccc(OCCCC(=O)O)cc3)nc21
|
CHEMBL181314_active
|
WEE1
|
Active
| 1
| -11.9694
| -9.39
| -0.11
| -19.406614
| 110,843
|
CCN(C(=O)c1cccc2c1N[C@@H](c1ccc(OC)c(O)c1)[C@@H]1CC=C[C@H]21)c1ccccc1
|
C14457471_decoy
|
MK14
|
Decoy
| 0
| -5.90986
| -5.54
| -2.27
| -3.331322
| 184,684
|
Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)Nc5ccccc5C)n24)COC(C)(C)C3)cc1
|
C09580945_decoy
|
MK14
|
Decoy
| 0
| -6.93904
| -6.85
| -3.39
| -4.963329
| 186,928
|
CCc1ccc(Nc2nnc(SCC(=O)NCc3cc(C)c(O)c(C)c3)s2)cc1
|
C09616455_decoy
|
MK14
|
Decoy
| 0
| -9.0916
| -5.79
| -1.63
| -5.341071
| 168,836
|
CC(C)Oc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C(F)(F)F)cc2)cc1
|
C21241589_decoy
|
MK14
|
Decoy
| 0
| -6.30961
| -4.76
| -1.78
| -3.000765
| 175,600
|
CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)[NH+](Cc1ccco1)C[C@@H]1CCCO1
|
C06149159_decoy
|
MK14
|
Decoy
| 0
| -6.32025
| -4.66
| -2.38
| -3.177502
| 164,072
|
CC(C)[C@H]([NH3+])C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
|
C27318819_decoy
|
MK14
|
Decoy
| 0
| -8.08289
| -7.04
| -2.05
| -4.300835
| 183,644
|
Clc1ccc(-c2n[nH]cc2C[NH2+]Cc2ccco2)cc1
|
C40464599_decoy
|
CXCR4
|
Decoy
| 0
| -7.26585
| -7.11
| -1.51
| -8.668669
| 85,403
|
O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)N1CCN(c2ccc(O)cc2)CC1
|
C53533879_decoy
|
MK14
|
Decoy
| 0
| -8.56426
| -4.91
| -3.62
| -3.894594
| 189,006
|
CCN(Cc1ccc(Cl)s1)C(=O)c1cc(Br)cn1C
|
C37496382_decoy
|
MK14
|
Decoy
| 0
| -8.32156
| -6.1
| -1.73
| -7.096603
| 193,541
|
C[C@H]1CCc2c(sc3nc([C@H](C)[NH+]4CCCN(c5ccc(C(F)(F)F)cn5)CC4)[nH]c(=O)c23)C1
|
C45470684_decoy
|
WEE1
|
Decoy
| 0
| -9.37859
| -9.35
| -2.92
| -8.994929
| 116,093
|
O=C(COc1ccc(/C=N\c2ccc(Cl)cc2)cc1)NC1CCCCC1
|
C58872411_decoy
|
MK14
|
Decoy
| 0
| -7.58176
| -4.47
| -2.27
| -3.449802
| 188,164
|
Cc1n[nH]c(C)c1CCc1cc(=O)[nH]c(N2CCC(C)CC2)n1
|
C19578984_decoy
|
MK14
|
Decoy
| 0
| -7.16633
| -8.11
| -1.22
| -7.016294
| 193,587
|
COC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)[nH]c(=O)c2[C@H]1c1ccc(Br)cc1
|
C32655333_decoy
|
MK14
|
Decoy
| 0
| -7.47773
| -4.7
| -2.95
| -3.83927
| 175,944
|
Cc1cc(Br)cc(C)c1NC(=O)c1cc(N)cn1C1CC1
|
C36862334_decoy
|
WEE1
|
Decoy
| 0
| -8.23639
| -8.18
| -2.07
| -7.615984
| 112,768
|
CCn1c2ccccc2c2cc([P@](=Nc3ccc(Br)cc3)(N3CCCC3)C(C)(C)C)ccc21
|
C12524705_decoy
|
MK14
|
Decoy
| 0
| -6.62922
| -4.88
| -3.28
| -3.130866
| 184,586
|
O=C1COc2cc(NCc3ccc(Cl)s3)c(Cl)cc2N1
|
C36993222_decoy
|
MK14
|
Decoy
| 0
| -8.26177
| -5.76
| -2.67
| -3.16297
| 159,834
|
COc1cc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCCO)ccc1OCC(C)C
|
C38706111_decoy
|
MK14
|
Decoy
| 0
| -6.39215
| -4.52
| -1.05
| -3.363476
| 186,808
|
COCc1ccc(C(=O)NCc2nnc3n2CC[NH+](Cc2ccc4c(c2)Cc2ccccc2-4)CC3)o1
|
C14988719_decoy
|
MK14
|
Decoy
| 0
| -8.40223
| -5.86
| -3.23
| -4.076613
| 183,140
|
CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)ccc1OCC(=O)Nc1ccc(CC)cc1
|
C15230438_decoy
|
MK14
|
Decoy
| 0
| -8.35121
| -6.18
| -2.18
| -4.344521
| 185,980
|
C[C@H]1C[C@@H](CC(=O)N(C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)CC(C)(C)C1
|
C66603055_decoy
|
MK14
|
Decoy
| 0
| -6.80791
| -5.17
| -3.19
| -2.949637
| 169,619
|
COc1cc(/C=C2/C(=[NH2+])N3N=C(C(C)C)SC3=NC2=O)ccc1OCCOc1ccc(Cl)c(C)c1
|
C12285443_decoy
|
MK14
|
Decoy
| 0
| -8.50987
| -4.16
| -1.7
| -3.877063
| 179,860
|
CCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccc(C)cc1)C2
|
C21223937_decoy
|
MK14
|
Decoy
| 0
| -6.42963
| -4.66
| -0.9
| -3.094216
| 176,041
|
N#CC1CCN(C(=O)NCC2(c3ccccc3)CCCCCC2)CC1
|
C67083843_decoy
|
MK14
|
Decoy
| 0
| -8.10141
| -4.95
| -4.4
| -3.533314
| 188,820
|
Cc1ccc(Cl)c(/N=C/c2ccc3c(c2)OCO3)c1Cl
|
C03300943_decoy
|
MK14
|
Decoy
| 0
| -8.03758
| -7.46
| -0.45
| -6.669261
| 187,586
|
C[C@@H](NC(=O)[C@@H]1[NH+]=c2ccccc2=C1Sc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
|
C63530470_decoy
|
WEE1
|
Decoy
| 0
| -8.89372
| -8.77
| -3.86
| -6.78501
| 116,894
|
O=C(Nc1ccc(Oc2ccccc2)cc1)c1cc(S(=O)(=O)NC2CC2)ccc1Br
|
C12932265_decoy
|
WEE1
|
Decoy
| 0
| -9.51992
| -9.53
| -0.07
| -14.879426
| 116,920
|
C[C@@H](Cc1ccc(O)cc1)NC(=O)N(C)Cc1ccc(Br)cc1
|
C56762401_decoy
|
MK14
|
Decoy
| 0
| -7.81942
| -5.79
| -2.1
| -4.571322
| 169,760
|
Cc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC3CCCCC3)cc2)cc1
|
C20058658_decoy
|
WEE1
|
Decoy
| 0
| -8.71735
| -8.04
| -2.28
| -7.102019
| 113,414
|
C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3Cc2ccccc2Cl)c2ccccc21
|
C32095577_decoy
|
MK14
|
Decoy
| 0
| -9.26081
| -6
| -0.45
| -5.41387
| 174,620
|
COCC(=O)N(Cc1ccccc1)Cc1cc2cc(C)ccc2nc1Cl
|
C01367653_decoy
|
MK14
|
Decoy
| 0
| -6.42145
| -5.04
| -1.69
| -3.342594
| 174,625
|
O=CC1(C[NH+]2CCC[C@H]3CCCC[C@H]32)CCOCC1
|
C52180061_decoy
|
MK14
|
Decoy
| 0
| -5.49265
| -3.72
| -3.55
| -1.9616
| 158,543
|
C[C@H]1CCc2c(sc3nc(SCC(=O)Nc4ccccc4F)[nH]c(=O)c23)C1
|
C01368137_decoy
|
MK14
|
Decoy
| 0
| -8.54814
| -4.52
| -1.53
| -3.606103
| 186,374
|
Cc1sc2nc(CS[C@H](C)C(=O)NC[C@@H](c3cccs3)[NH+]3CCCC3)[nH]c(=O)c2c1C
|
C27603063_decoy
|
MK14
|
Decoy
| 0
| -7.62218
| -5.8
| -1.23
| -4.1439
| 165,587
|
C[C@@H](N[C@@H](c1ccccc1)c1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
|
C49974238_decoy
|
MK14
|
Decoy
| 0
| -6.60227
| -5.45
| -1.36
| -3.966604
| 159,571
|
CCOC(=O)/[NH+]=c1/ccc2c(COC(=O)[C@H](NC(=O)c3ccc(C)cc3)C(C)C)cc(O)oc-2c1
|
C39641237_decoy
|
MK14
|
Decoy
| 0
| -7.70124
| -6.42
| -3.39
| -5.033177
| 180,803
|
CC[C@@H](C)[C@H](NC(=O)c1ccc(COc2ccc(Cl)c3cccnc23)cc1)C(N)=O
|
C43208898_decoy
|
MK14
|
Decoy
| 0
| -7.64928
| -5.2
| -2.62
| -4.517268
| 178,557
|
CC(=O)[C@@H](Cc1ccccc1)NC(=O)C[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1
|
C08940419_decoy
|
MK14
|
Decoy
| 0
| -7.5829
| -5.07
| -0.97
| -4.819973
| 176,374
|
O=C1[C@@H]2[C@@H](C(=O)N1CCSc1ccccc1)[C@@](CO)(C(=O)[O-])[NH2+][C@H]2c1ccc(Oc2ccccc2)cc1
|
C33644291_decoy
|
MK14
|
Decoy
| 0
| -7.20903
| -6.91
| -1.86
| -4.293696
| 191,983
|
Cc1cc(CSc2ncccc2C(=O)N[C@@H]2C[C@H]2c2cccc(F)c2)no1
|
C67091607_decoy
|
MK14
|
Decoy
| 0
| -9.00139
| -6.7
| -1.52
| -5.3034
| 173,870
|
CCn1nc(C)c(CNC(=O)N2CCC[NH+](CC3CCCCC3)CC2)c1C
|
C67467922_decoy
|
MK14
|
Decoy
| 0
| -7.32162
| -4.43
| -1.79
| -3.309511
| 166,921
|
O=C1/C(=N\Nc2ccc(I)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1
|
C09136864_decoy
|
MK14
|
Decoy
| 0
| -6.98841
| -5.43
| -2.64
| -3.453755
| 182,065
|
N#Cc1ccsc1NC(=O)CN1CC[NH+](Cc2csc(-c3ccsc3)n2)CC1
|
C27113027_decoy
|
MK14
|
Decoy
| 0
| -9.22683
| -4.68
| -3.11
| -4.066308
| 190,596
|
O=C(NCCc1cccs1)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CC[NH+](C3CCCCC3)C[C@H]12
|
C35907995_decoy
|
MK14
|
Decoy
| 0
| -7.33166
| -5.14
| -2.73
| -3.514946
| 175,691
|
C[NH+](CC#N)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
|
C09359314_decoy
|
CXCR4
|
Decoy
| 0
| -8.25864
| -8.34
| -2.03
| -6.633242
| 83,642
|
CC[C@H](C)c1ccccc1N1C[C@H](C(=O)NCc2ccc(S(N)(=O)=O)cc2)CC1=O
|
C08878366_decoy
|
MK14
|
Decoy
| 0
| -5.97052
| -5.4
| -2.27
| -3.392307
| 192,176
|
Cc1ccc(-c2[n-]n(-c3ccccc3)c3[nH+]c(=O)c(C[NH2+]Cc4ccccc4)cc2-3)cc1
|
C26440810_decoy
|
MK14
|
Decoy
| 0
| -6.67702
| -6.41
| -0.87
| -3.746979
| 168,766
|
Cc1ccc(C2=NC(=O)/C(=C/c3c(C)n(C)n(-c4ccccc4)c3=O)S2)cc1
|
C03035494_decoy
|
MK14
|
Decoy
| 0
| -7.80763
| -5.37
| -0.9
| -4.08954
| 191,374
|
O=C(/C=C/c1cccc2ccccc12)NC(=S)Nc1cc([N+](=O)[O-])ccc1O
|
C34941645_decoy
|
MK14
|
Decoy
| 0
| -9.15153
| -6.14
| -0.82
| -5.075273
| 189,997
|
CCOc1ccc2nc(NC(=O)C[NH+]3CCC(n4nnc5cc(C(F)(F)F)ccc54)CC3)sc2c1
|
C08828659_decoy
|
WEE1
|
Decoy
| 0
| -8.68403
| -9.28
| -1.94
| -7.928612
| 116,278
|
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)c2C#N)C1
|
C12617025_decoy
|
WEE1
|
Decoy
| 0
| -9.39567
| -8.38
| -1.96
| -7.624758
| 112,913
|
COc1ccc2c(c1)OC1(CC[NH+](C[C@@H](O)c3c(C)n(C)c4ccccc34)CC1)C[C@@H]2O
|
C19581800_decoy
|
MK14
|
Decoy
| 0
| -7.8018
| -6.32
| -1.79
| -4.38391
| 161,729
|
CC(C)(C)NS(=O)(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)[nH+]c1
|
C10217112_decoy
|
MK14
|
Decoy
| 0
| -8.76509
| -5.39
| -4.65
| -4.223327
| 191,877
|
COc1c(C2=COc3cc4c(cc3[C@H]2O)C[C@H](O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2
|
C03979010_decoy
|
MK14
|
Decoy
| 0
| -7.19729
| -5.7
| -0.9
| -3.134262
| 192,522
|
Cc1ccc(CN(C(=O)c2cccc(O)c2O)[C@@H](C(=O)NC(C)(C)C)c2ccccc2C)o1
|
C36597699_decoy
|
MK14
|
Decoy
| 0
| -5.60974
| -6.22
| -3.21
| -4.551366
| 168,901
|
Cc1ccc2cccc(O[C@@H]3CCCCC[C@H]3C#N)c2n1
|
C37153541_decoy
|
MK14
|
Decoy
| 0
| -7.56693
| -4.65
| -2.75
| -3.068886
| 169,994
|
CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)N3CCN(C(=O)OCC)CC3)o2)C(=O)C[C@H]1c1ccccc1
|
C16611898_decoy
|
MK14
|
Decoy
| 0
| -5.43948
| -6.72
| -5.6
| -3.632733
| 181,489
|
Cc1cccc(CN2C(=O)/C(=C\c3ccc(C(=O)N4CCC5(CC4)OCCO5)cc3)Sc3ccccc32)c1
|
C03063359_decoy
|
MK14
|
Decoy
| 0
| -7.28836
| -5.04
| -4.33
| -3.430894
| 189,290
|
C[NH+](C)CCN1C(=O)c2oc3ccc(Cl)cc3c(=O)c2[C@@H]1c1cccc(F)c1
|
C11614665_decoy
|
CXCR4
|
Decoy
| 0
| -9.01598
| -8.66
| -1.23
| -7.856919
| 85,793
|
Cn1cc(CC[NH2+]Cc2cc(Cl)ccc2OC[C@H](O)C[NH+]2CCCCCC2)cn1
|
C11704250_decoy
|
CXCR4
|
Decoy
| 0
| -10.3713
| -7.64
| -1.95
| -9.715007
| 82,838
|
Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1NC(=O)c1ccc(C)c(NC(=O)c2ccco2)c1
|
C59776178_decoy
|
WEE1
|
Decoy
| 0
| -8.70591
| -10.05
| -4.35
| -8.319283
| 113,697
|
CC(C)C[NH+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)cc1)Cc1ccc(N(C)C)cc1
|
C35518686_decoy
|
MK14
|
Decoy
| 0
| -7.36663
| -4.98
| -4.76
| -4.173008
| 161,440
|
Cc1ccc(/C=C2\CCCc3c2nc2ccccc2c3C(=O)O[C@@H](C)C(=O)NC(N)=O)cc1
|
C15225117_decoy
|
MK14
|
Decoy
| 0
| -6.8493
| -5.39
| -4.18
| -3.951378
| 190,439
|
C[C@@H](C(=O)Nc1ccc(Cl)cc1F)[NH+]1CCC(NS(=O)(=O)c2cccs2)CC1
|
C11719715_decoy
|
WEE1
|
Decoy
| 0
| -8.64676
| -8.3
| -2.3
| -7.680565
| 112,157
|
Cc1cccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N\c3ccc(Cl)cc3)S2)c1
|
C59108871_decoy
|
MK14
|
Decoy
| 0
| -6.22268
| -5.24
| -3.05
| -3.188711
| 167,513
|
Cc1cccc(N2C(=O)/C(=C\c3ccc4c(c3)OCO4)SC2=S)c1
|
C05201196_decoy
|
MK14
|
Decoy
| 0
| -8.20164
| -7.39
| -3.1
| -8.153236
| 174,175
|
CCCCOc1cccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)[C@H](C)Oc4ccccc4F)ccc32)c1
|
C38685166_decoy
|
MK14
|
Decoy
| 0
| -7.71946
| -5.62
| -2.49
| -5.385065
| 180,858
|
CCOC(=O)c1c(/[NH+]=c2\oc3ccccc3cc2C(=O)Nc2ccc(F)cc2)sc2c1CCCC2
|
C27520941_decoy
|
WEE1
|
Decoy
| 0
| -9.0179
| -9.99
| -2.94
| -8.857005
| 112,019
|
Cc1ccc(C)c([C@@H](C)[NH2+][C@H]2c3ccccc3C[C@@H]2NS(=O)(=O)c2ccccc2)c1
|
C08491749_decoy
|
MK14
|
Decoy
| 0
| -5.91438
| -5.9
| -2.69
| -3.250122
| 164,727
|
Cc1nc(S[C@H](C)C(=O)Nc2ccc(F)c(F)c2)sc1CC(N)=O
|
C45699160_decoy
|
MK14
|
Decoy
| 0
| -8.51032
| -7.07
| -2.08
| -4.746741
| 179,145
|
C=CCOc1ccccc1/C=C(\C#N)[C@H]1[NH+]=c2ccc(C)cc2=[NH+]1
|
C39706872_decoy
|
CXCR4
|
Decoy
| 0
| -7.85153
| -7.16
| -2.86
| -8.660835
| 83,854
|
CCN1C(=O)/C(=C/c2cc(Br)cc(Cl)c2O)S/C1=N\c1ccc(C(=O)[O-])cc1
|
C35656488_decoy
|
MK14
|
Decoy
| 0
| -8.29291
| -5.35
| -4.54
| -3.516279
| 160,395
|
c1ccc(CCC[NH+]2CCN(c3nc(Cc4ccccc4)nc4scc(-c5ccccc5)c34)CC2)cc1
|
C34774045_decoy
|
MK14
|
Decoy
| 0
| -10.4733
| -8.2
| -2.89
| -9.570335
| 187,954
|
CC(C)n1c(NC2CC[NH+](C)CC2)nc2sc3c(c2c1=O)CCCC3
|
C41531517_decoy
|
MK14
|
Decoy
| 0
| -8.16427
| -4.64
| -0.73
| -3.392859
| 167,793
|
CC(=O)c1ccc(/[NH+]=c2\oc3ccc(Br)cc3cc2C(N)=O)cc1
|
C02474270_decoy
|
MK14
|
Decoy
| 0
| -7.20496
| -5.1
| -1.46
| -3.342063
| 158,496
|
COC(=O)c1ccc([C@@H]2N=C(O)c3c(sc4c3CC[NH+](C)C4)N2)cc1
|
C05274705_decoy
|
MK14
|
Decoy
| 0
| -9.50079
| -4.92
| -0.24
| -4.657722
| 168,373
|
Cc1ccc(N[C@H]2[NH+]=c3ccccc3=N/C2=N\S(=O)(=O)c2cccc3nsnc23)cc1Cl
|
C38984223_decoy
|
MK14
|
Decoy
| 0
| -8.14373
| -5.54
| -3.64
| -3.752829
| 170,566
|
COc1ccccc1C[NH+](C)[C@@H](c1cc(Br)cs1)[C@@H](C)[NH3+]
|
C43286510_decoy
|
CXCR4
|
Decoy
| 0
| -8.97797
| -7.3
| -1.57
| -11.021724
| 83,067
|
NC(=O)CSc1ccccc1NC(=O)C[NH+]1CCC[C@H]1c1nc2ccccc2s1
|
C13120224_decoy
|
MK14
|
Decoy
| 0
| -9.80375
| -5.18
| -4.76
| -5.59984
| 163,380
|
Cc1ccc2c(c1)S[C@@H](NC(=O)[C@H](CC1=c3ccccc3=[NH+]C1)NC(=O)OC(C)(C)C)N2
|
C63166523_decoy
|
MK14
|
Decoy
| 0
| -7.03819
| -5.63
| -3.67
| -4.350745
| 170,966
|
Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
|
CHEMBL853_active
|
CXCR4
|
Active
| 1
| -6.43184
| -7.03
| -1.27
| -6.583335
| 82,618
|
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