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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC[NH+]1CCN([C@@H](c2cc(Br)cs2)[C@H](C)[NH3+])CC1
|
C43284604_decoy
|
CXCR4
|
Decoy
| 0
| -9.26408
| -6.85
| -0.49
| -10.21258
| 85,109
|
C[C@H](OC(=O)[C@@H](C)NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1nc(-c2ccccc2)cs1
|
C09988105_decoy
|
MK14
|
Decoy
| 0
| -8.00021
| -6.5
| -3.29
| -5.293928
| 163,930
|
NC(=O)[C@@H]1CCC[NH+](Cc2cnc(S(=O)(=O)CC3CC3)n2CC2CCCCC2)C1
|
C12298511_decoy
|
MK14
|
Decoy
| 0
| -8.85529
| -4.64
| -1.56
| -4.000855
| 176,382
|
O=C(CN1CCO[C@@H]2CCCC[C@H]21)NC(=O)Nc1ccc2c(c1)OCO2
|
C63567106_decoy
|
WEE1
|
Decoy
| 0
| -9.0985
| -8.81
| -0.77
| -8.215048
| 112,388
|
C/C(=N\NC(N)=O)[C@@H]1CC[C@H]2[C@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
|
C05222171_decoy
|
MK14
|
Decoy
| 0
| -7.11281
| -5.48
| -2.94
| -3.044616
| 184,325
|
O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NCCc1ccccc1F
|
C21926316_decoy
|
MK14
|
Decoy
| 0
| -7.05223
| -5.51
| -3.73
| -3.760175
| 178,934
|
C=CC[NH2+]Cc1ccc(OC[C@@H](O)C[NH+]2CCSCC2)c(OC)c1
|
C12759254_decoy
|
CXCR4
|
Decoy
| 0
| -8.42968
| -5.84
| -3.13
| -7.406167
| 85,700
|
NC1=N[C@@H](c2ccccc2)N(c2ccccc2Cl)C(N)=N1
|
C00063598_decoy
|
MK14
|
Decoy
| 0
| -5.58256
| -4.81
| -3.54
| -2.653216
| 176,522
|
Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C)c2cc(C)c(C)cc2C)cc1
|
C22539513_decoy
|
MK14
|
Decoy
| 0
| -8.59266
| -4.32
| -4.86
| -4.545509
| 178,194
|
COC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1
|
C09384354_decoy
|
MK14
|
Decoy
| 0
| -6.89407
| -8.09
| -1.47
| -4.470289
| 164,175
|
COc1cccc([C@H](CNS(=O)(=O)c2ccc3ccccc3c2)[NH+](C)C)c1
|
C10091614_decoy
|
CXCR4
|
Decoy
| 0
| -8.80249
| -9.18
| -3.8
| -8.884852
| 85,951
|
CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)Sc3nnc(CCC(N)=O)n3C3CC3)ccc21
|
C12558241_decoy
|
MK14
|
Decoy
| 0
| -7.07301
| -5.99
| -2.88
| -4.444173
| 186,735
|
COc1ccc(CN2COc3cc(C)c4c(c3C2)O/C(=C\c2cccc(C)c2)C4=O)cc1
|
C41647695_decoy
|
MK14
|
Decoy
| 0
| -6.3801
| -6.08
| -3.07
| -3.980769
| 185,114
|
C[C@]1(c2ccc(Cl)c(Cl)c2)NC(=O)N(Cc2nnc(-c3ccccc3)o2)C1=O
|
C18386048_decoy
|
MK14
|
Decoy
| 0
| -8.14467
| -5.55
| -1.99
| -4.037523
| 184,394
|
COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)c2nc3ccccc3[nH]2)ccc1OCC#N
|
C24729433_decoy
|
MK14
|
Decoy
| 0
| -9.47623
| -4.98
| -1.7
| -4.74268
| 191,495
|
CC(C)C(=O)NC1CCN(C(=O)NCC2(c3ccccc3)CCCCCC2)CC1
|
C67085099_decoy
|
MK14
|
Decoy
| 0
| -6.73234
| -6.19
| -4.06
| -3.094189
| 176,021
|
N#CC1=C2SC[C@](O)(c3ccc(Cl)cc3)N2C(=O)C[C@@H]1c1ccc(Cl)cc1
|
C12275529_decoy
|
MK14
|
Decoy
| 0
| -7.45565
| -4.93
| -1.9
| -2.9482
| 192,688
|
CSc1nc2ccc(S(=O)(=O)Nc3cccc(C4OCCCO4)c3)cc2s1
|
C16248840_decoy
|
MK14
|
Decoy
| 0
| -8.08338
| -4.86
| -1
| -4.212084
| 174,746
|
O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)N[C@@H](Cc1ccccc1)c1ccccc1
|
C24722808_decoy
|
MK14
|
Decoy
| 0
| -4.00628
| -6.64
| -1.52
| -3.133399
| 192,596
|
COc1ccc(NC(=O)[C@H]2CC(=O)N(CCc3ccc(F)cc3)/C(=N/c3ccc(Cl)cc3)S2)cc1
|
C09762447_decoy
|
MK14
|
Decoy
| 0
| -8.02922
| -6.11
| -4.53
| -4.255133
| 179,533
|
COc1cc(Cl)cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1OC(C)C
|
C01126727_decoy
|
MK14
|
Decoy
| 0
| -5.94294
| -4.47
| -0.57
| -3.058528
| 184,688
|
CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[NH+]2CC(=O)NCc2ccccc2)cc1
|
C09193248_decoy
|
MK14
|
Decoy
| 0
| -6.71193
| -4.26
| -1.9
| -3.310132
| 164,730
|
Cc1ccc2cccc(Nc3ncnc(N4CCC(Cc5ccccc5)CC4)c3N)c2n1
|
C40729205_decoy
|
MK14
|
Decoy
| 0
| -7.43452
| -9.09
| -1.52
| -4.985275
| 189,448
|
C=CCN1C=[NH+][C@H](c2cc(Br)c3c(c2)OCCO3)C1=[NH2+]
|
C50987589_decoy
|
WEE1
|
Decoy
| 0
| -7.81124
| -6.92
| -0.57
| -6.014891
| 115,535
|
O=C(NCc1ccc(O)cc1)c1csc(-c2cccc([N+](=O)[O-])c2)n1
|
C51375184_decoy
|
MK14
|
Decoy
| 0
| -7.12522
| -5.21
| -1.46
| -3.446056
| 182,265
|
CCCNc1ncnc(N2CCC(Cc3ccccc3)CC2)c1N
|
C40707639_decoy
|
MK14
|
Decoy
| 0
| -7.05901
| -8.43
| -2.22
| -7.070419
| 190,389
|
CC[NH+](CC)CCN[C@@](C)(C(N)=O)c1ccc(F)c(Br)c1
|
C61689359_decoy
|
MK14
|
Decoy
| 0
| -6.28092
| -3.54
| -1.88
| -2.968155
| 166,157
|
O=C1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)NC(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)=N1
|
C08758116_decoy
|
WEE1
|
Decoy
| 0
| -10.5323
| -8.62
| -2.03
| -8.213208
| 113,755
|
CC(=O)Nc1ccc(N[C@H]2[NH+]=c3ccccc3=N/C2=N\S(=O)(=O)c2cc(C)ccc2C)cc1
|
C38966347_decoy
|
WEE1
|
Decoy
| 0
| -8.47455
| -5.58
| -2.92
| -4.948948
| 111,701
|
CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)[NH+]3CCN(c4ccccc4OC)CC3)cc2c1
|
C06133933_decoy
|
MK14
|
Decoy
| 0
| -9.05047
| -5.97
| -3.57
| -5.074514
| 181,422
|
CCOc1ccc(-c2cc(-c3ccc(Cl)c(Cl)c3)[nH]c(=O)c2C#N)cc1
|
C05927282_decoy
|
MK14
|
Decoy
| 0
| -9.03377
| -7.94
| -0.07
| -7.652142
| 177,192
|
Cc1ccc(C)c(Cc2c(C)nc(Nc3nc(C)c(Cc4ccccc4Cl)c(=O)[nH]3)[nH]c2=O)c1
|
C16809454_decoy
|
MK14
|
Decoy
| 0
| -8.6243
| -6.69
| -2.09
| -4.431723
| 176,292
|
N#Cc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)sc2c1CCCC2
|
C14274122_decoy
|
MK14
|
Decoy
| 0
| -10.5136
| -5.89
| -1.54
| -6.104655
| 175,580
|
O=C1N=C([O-])[C@](Cc2cccs2)(C[NH+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)N1c1ccccc1
|
C20112599_decoy
|
MK14
|
Decoy
| 0
| -8.28934
| -5.14
| -4.2
| -3.626904
| 164,017
|
Cc1ccc(C2=NN=C3OC(N)=C(C#N)[C@@]4(C(=O)N(CCc5ccccc5)c5ccccc54)[C@H]32)cc1
|
C08557885_decoy
|
WEE1
|
Decoy
| 0
| -5.51534
| -6.01
| -3.21
| -4.073118
| 113,687
|
CCOC(=O)c1c(NC(=O)C[NH2+]C2CCCC2)sc2c1CC(C)(C)[NH2+]C2(C)C
|
C03339730_decoy
|
MK14
|
Decoy
| 0
| -6.36465
| -4.33
| -4.91
| -3.352236
| 160,176
|
Cc1cccc(NC(=O)CS[C@@H]2N=N[C@@H]([C@@H]([NH3+])CC3=c4ccccc4=[NH+]C3)O2)c1C
|
C64428623_decoy
|
CXCR4
|
Decoy
| 0
| -8.33324
| -8.24
| -2.8
| -6.815199
| 83,326
|
COc1cccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)c1
|
C07843704_decoy
|
MK14
|
Decoy
| 0
| -8.21373
| -7.07
| -0.38
| -5.02519
| 187,032
|
C[C@@H]1CN(C(=O)C2(/C(N)=N/O)CCCCC2)[C@H](C)CO1
|
C44785203_decoy
|
WEE1
|
Decoy
| 0
| -6.20832
| -4.65
| -1.01
| -4.675305
| 112,573
|
C[NH+](C)CC(C)(C)C[NH2+][C@@H]1CCc2c(sc3ncn(CCc4ccc(F)cc4)c(=O)c23)C1
|
C20515701_decoy
|
MK14
|
Decoy
| 0
| -8.54204
| -7.42
| -3.53
| -8.190639
| 168,130
|
CCc1ccc(-c2cc(C(F)(F)F)nc(S[C@H](C)C(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1
|
C58961473_decoy
|
MK14
|
Decoy
| 0
| -9.41264
| -6.5
| -3.74
| -5.806245
| 175,767
|
COc1ccc([C@H]2CC(=O)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)cc1
|
C12420589_decoy
|
MK14
|
Decoy
| 0
| -6.32962
| -6.4
| -2.59
| -3.58135
| 183,235
|
CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(C)cc1
|
C08445026_decoy
|
MK14
|
Decoy
| 0
| -6.05096
| -6.2
| -3.94
| -3.463915
| 180,323
|
Cc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCCc4ccccc43)c(=O)[nH]c2cc1C
|
C00893753_decoy
|
MK14
|
Decoy
| 0
| -7.46461
| -6.14
| -1.64
| -3.429794
| 177,581
|
OC[C@H](Nc1cccc(F)c1)c1cc(Cl)c2c(c1)OCO2
|
C38119324_decoy
|
MK14
|
Decoy
| 0
| -8.64109
| -4.91
| -0.19
| -4.371118
| 184,196
|
CCOc1ccccc1CCNC(=O)[C@@H]1CN(C(=O)c2cc(Cl)cc(Cl)c2)CC12CC[NH2+]CC2
|
C39652644_decoy
|
MK14
|
Decoy
| 0
| -8.11973
| -4.89
| -3.19
| -4.040894
| 176,891
|
Cc1cccc(C(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)c1[N+](=O)[O-]
|
C05578949_decoy
|
MK14
|
Decoy
| 0
| -5.74005
| -4.67
| -2.21
| -3.102602
| 182,224
|
CCC(C)(C)NC(=O)[C@@H](C)[NH+]1CCC(NC(=O)CC2CCCCC2)CC1
|
C66885764_decoy
|
MK14
|
Decoy
| 0
| -7.76786
| -4.72
| -5.37
| -3.255275
| 169,666
|
C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
|
C20989744_decoy
|
MK14
|
Decoy
| 0
| -9.6956
| -6.14
| -1.82
| -5.941181
| 177,543
|
O=C([O-])c1cccc([C@H]2Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3[C@@H]3C=CC[C@@H]23)c1
|
C14944236_decoy
|
WEE1
|
Decoy
| 0
| -8.89328
| -8.16
| -1.95
| -7.767331
| 113,464
|
CCC[NH+](CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)Cc1nnc(-c2cccs2)o1
|
C23778300_decoy
|
MK14
|
Decoy
| 0
| -10.2288
| -5.38
| -1.88
| -4.897011
| 163,849
|
C=CCOc1ccccc1C[NH+]1CCC([C@@]2(CCC(C)C)NC(=O)N(CC[NH+](C)C)C2=O)CC1
|
C12279744_decoy
|
MK14
|
Decoy
| 0
| -7.8076
| -3.73
| -4.27
| -3.582555
| 163,177
|
CC(C)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)cc1
|
C27637487_decoy
|
WEE1
|
Decoy
| 0
| -9.33429
| -5.23
| -1.09
| -5.777337
| 112,928
|
Cc1cc(OCC(=O)NC(=S)Nc2ccc(Br)cc2)ccc1C(C)C
|
C40899354_decoy
|
MK14
|
Decoy
| 0
| -6.678
| -4.94
| -2.57
| -3.450874
| 169,905
|
O=C(COc1cc2ccccc2cc1C(=O)[O-])Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1
|
C13049922_decoy
|
MK14
|
Decoy
| 0
| -4.99314
| -6.16
| -3.28
| -3.202883
| 186,527
|
COc1cc([C@H]2c3cc4c(cc3C3(SCCCS3)[C@@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
|
C01859410_decoy
|
MK14
|
Decoy
| 0
| -7.59103
| -5.68
| -2.01
| -4.513638
| 189,222
|
Cc1sc2nc(SCC(=O)NC3CCCCC3)nc(N3CC[NH+](CC(C)C)CC3)c2c1C
|
C34760042_decoy
|
MK14
|
Decoy
| 0
| -9.2206
| -5.26
| -3.85
| -5.225295
| 165,195
|
Cc1ccc(N[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1C(N)=O
|
C66963783_decoy
|
MK14
|
Decoy
| 0
| -7.76939
| -5.84
| -2.01
| -3.963664
| 160,871
|
O=C(c1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2)cc1)N1CCN(c2ccc(Cl)cc2)CC1
|
C33063269_decoy
|
WEE1
|
Decoy
| 0
| -8.9662
| -7.12
| -1.99
| -6.198087
| 112,991
|
CCCOc1ccc(C(=O)C2=C([O-])C(=O)N(CCCO)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1
|
C40048208_decoy
|
MK14
|
Decoy
| 0
| -7.26649
| -4.71
| -2.68
| -3.677652
| 186,604
|
Fc1ccc(-c2[nH]cc(C3=C[C@@H]4CCCN4CC3)c2-c2ccncc2)cc1
|
CHEMBL1209288_active
|
MK14
|
Active
| 1
| -7.53548
| -8.04
| -0.39
| -7.488609
| 157,627
|
Cc1cccc(CCNC(=O)[C@@H]2CN(C(=O)[C@H](C)Oc3ccccc3)CC23CC[NH2+]CC3)c1
|
C39689382_decoy
|
WEE1
|
Decoy
| 0
| -7.97186
| -10.07
| -1.85
| -9.972866
| 112,192
|
Cc1ccc(NC(=O)[C@@H](C)Sc2ncnc3ccsc23)c(C)c1
|
C26963415_decoy
|
MK14
|
Decoy
| 0
| -8.05263
| -6.77
| -1.05
| -10.762529
| 185,593
|
C[C@H](Cl)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
|
C04205110_decoy
|
MK14
|
Decoy
| 0
| -6.15505
| -5.43
| -4.79
| -3.315284
| 176,494
|
Cc1ccc(-c2nnc(SCC(=O)N[C@H](c3ccc4c(c3)OCCO4)C(C)C)n2N)cc1
|
C18479092_decoy
|
MK14
|
Decoy
| 0
| -7.23972
| -5.81
| -1.61
| -4.321745
| 184,947
|
O=C(Nc1cnn(CCO)c1)c1ccc(-c2cc(Cl)cc(Cl)c2)s1
|
C66380967_decoy
|
MK14
|
Decoy
| 0
| -8.6206
| -4.86
| -0.89
| -4.93071
| 169,520
|
[NH3+][C@H]1CCCC[C@H]1NS(=O)(=O)c1cc(C(=O)[O-])sc1Br
|
C48839606_decoy
|
MK14
|
Decoy
| 0
| -6.24749
| -4.85
| -3.99
| -3.005033
| 171,648
|
C[C@H]1CC(=O)C(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)=NN1c1ccccc1C(F)(F)F
|
C39734062_decoy
|
MK14
|
Decoy
| 0
| -7.00986
| -5.65
| -2.55
| -3.404455
| 164,008
|
Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2C)c1
|
C39965363_decoy
|
MK14
|
Decoy
| 0
| -7.94421
| -7.6
| -1.87
| -4.864285
| 161,305
|
NS(=O)(=O)NC[C@@H]1CCCN(c2ccccc2S(=O)(=O)C(F)(F)F)C1
|
C60378773_decoy
|
MK14
|
Decoy
| 0
| -6.82009
| -4.62
| -3.1
| -3.467634
| 190,017
|
O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCCC2)c(C(=O)N2CCCCC2)c1
|
C00747584_decoy
|
WEE1
|
Decoy
| 0
| -8.22542
| -9.91
| -2.66
| -8.498385
| 115,183
|
O=C1C[C@@H](C2[NH+]=c3ccccc3=[NH+]2)CN1c1ccccc1Br
|
C63766801_decoy
|
CXCR4
|
Decoy
| 0
| -7.86199
| -8.63
| -0.71
| -7.715388
| 83,627
|
Cc1ccc(N2C(=O)[C@@H](Cc3ccccc3)[NH+]=C2N(CC[NH+](C)C)Cc2ccccc2)c(C)c1
|
C63648833_decoy
|
MK14
|
Decoy
| 0
| -5.80109
| -3.86
| -2.97
| -2.893445
| 160,117
|
CC1=c2cccc(Cl)c2=[NH+][C@H]1C[NH2+][C@H]1CCC[C@@H]2C1=CNN2c1ccccn1
|
C64167189_decoy
|
MK14
|
Decoy
| 0
| -7.7343
| -9.44
| -4.41
| -6.944172
| 157,868
|
C[NH+]1CCc2ccccc2[C@@H]1Cc1ccccc1NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
|
C06102556_decoy
|
MK14
|
Decoy
| 0
| -7.65326
| -4.28
| -1.61
| -3.260943
| 187,925
|
CC(C)(C)c1cc(NC(=O)Nc2ccccc2)n(-c2cccc(CNC(=O)C3C[C@H]3C(=O)O)c2)n1
|
CHEMBL1209637_active
|
MK14
|
Active
| 1
| -6.1864
| -5.93
| -4.62
| -3.592193
| 157,608
|
CCOc1cc([C@@H]2Nc3ccccc3-c3nnc(SCc4ccc(Cl)cc4)nc3O2)ccc1O
|
C15016035_decoy
|
MK14
|
Decoy
| 0
| -9.81758
| -7.32
| -1.29
| -6.368385
| 180,837
|
CCCCc1[nH]cc(CN2CC[NH+](CCC(C)C)[C@H](CCO)C2)[nH+]1
|
C39362351_decoy
|
CXCR4
|
Decoy
| 0
| -8.79393
| -6.12
| -1.98
| -7.166801
| 83,999
|
CCCCCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc(C)c4)ccc32)cc1OC
|
C38681934_decoy
|
MK14
|
Decoy
| 0
| -7.37413
| -6.61
| -1.63
| -5.387606
| 187,090
|
C[C@H](Sc1ncc(-c2ccccc2)nn1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
|
C09667831_decoy
|
MK14
|
Decoy
| 0
| -8.14742
| -5.39
| -3.44
| -3.94056
| 173,881
|
Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1)N2
|
C13637411_decoy
|
MK14
|
Decoy
| 0
| -6.39009
| -6.08
| -1.83
| -3.380854
| 171,232
|
Cc1ccc([C@H]2[NH+]=c3ccccc3=C2SCCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
|
C63654918_decoy
|
MK14
|
Decoy
| 0
| -6.74915
| -5.82
| -2.88
| -4.428866
| 172,618
|
CCc1nc2c(c(=O)n1CC(=O)Nc1ccc(C(C)C)cc1)C[NH+](Cc1ccccc1)CC2
|
C65153528_decoy
|
MK14
|
Decoy
| 0
| -9.12703
| -1.2
| -1.93
| -2.865621
| 162,770
|
O=c1[nH]c2c(cc1C[NH2+]CCO)c(-c1cccc(F)c1)nn2-c1ccccc1
|
C12146450_decoy
|
MK14
|
Decoy
| 0
| -5.92561
| -7.51
| -0.91
| -4.01788
| 167,623
|
O=C(CCn1cnc2sc3c(c2c1=O)CCCC3)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1
|
C46556420_decoy
|
MK14
|
Decoy
| 0
| -9.5314
| -4.87
| -3.78
| -4.32016
| 183,964
|
CN(C)CCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
|
CHEMBL1092301_active
|
CXCR4
|
Active
| 1
| -8.39301
| -7.57
| -3.98
| -8.138779
| 82,617
|
COC(=O)NC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc2c1CC[C@@H](C)C2
|
C07614395_decoy
|
MK14
|
Decoy
| 0
| -6.16256
| -4.53
| -2.37
| -3.081317
| 175,872
|
CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)[C@@H]2CCCN(c3nc4ccccc4s3)C2)c1
|
C32932213_decoy
|
WEE1
|
Decoy
| 0
| -9.86249
| -9.21
| -3.69
| -8.467349
| 113,182
|
CCc1ccc2oc3c(c(=O)c2c1)[C@H](c1cccc(O)c1)N(Cc1ccco1)C3=O
|
C40042504_decoy
|
MK14
|
Decoy
| 0
| -7.89466
| -5.63
| -5.46
| -4.425999
| 189,848
|
O=C(N[C@@H](O)C(Cl)(Cl)Cl)N(CCO)[C@H](O)C(Cl)(Cl)Cl
|
C01675714_decoy
|
MK14
|
Decoy
| 0
| -9.31059
| -3.33
| -2.65
| -3.278383
| 180,123
|
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)C1=O
|
C13163965_decoy
|
MK14
|
Decoy
| 0
| -6.77378
| -5.81
| -2.83
| -3.662254
| 182,635
|
CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCc3ccccc3)c(OC)c1)C1=C(CCCC1=O)N2
|
C35450006_decoy
|
MK14
|
Decoy
| 0
| -7.35613
| -5.27
| -4.08
| -3.54075
| 187,082
|
CCc1nc(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)nc(N)c1-c1ccc(Cl)cc1
|
C25589202_decoy
|
MK14
|
Decoy
| 0
| -9.4096
| -7.38
| -1.48
| -12.057241
| 161,795
|
CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N[C@@H]2CC(N)=O)C(=O)Nc2ccc(F)cc21
|
C35374907_decoy
|
MK14
|
Decoy
| 0
| -4.99608
| -4.81
| -1.39
| -2.668202
| 183,051
|
C[NH+](C)CCN1CCN(C(=O)[C@H](c2ccc(F)cc2)C2CC2)c2ccccc21
|
C41317295_decoy
|
MK14
|
Decoy
| 0
| -6.69868
| -6.4
| -1.75
| -4.003003
| 161,052
|
Nc1cccc(Cl)c1S(=O)(=O)N1CCC[C@H]2CCCC[C@@H]21
|
C45166286_decoy
|
WEE1
|
Decoy
| 0
| -7.46497
| -5.12
| -4
| -3.806237
| 114,682
|
Cc1ccc(S(=O)(=O)NC(=O)N(O)[C@H]2N(Cc3ccc4c(c3)OCO4)C(=S)SC2(C)C)cc1
|
C04244509_decoy
|
WEE1
|
Decoy
| 0
| -7.65825
| -6.99
| -3.51
| -7.218277
| 115,062
|
CCCCNC(=O)[C@@H](c1ccc(O)cc1)N(C(=O)c1cccc(O)c1O)C(C)(C)C
|
C36586883_decoy
|
MK14
|
Decoy
| 0
| -5.85336
| -4.94
| -2.06
| -3.268114
| 159,548
|
C[C@H]1CCCCCCCCCC/C1=N\[N-]C1=NC(=O)[C@@H](CC(=O)Nc2nc3c(s2)CCC3)S1
|
C22506424_decoy
|
WEE1
|
Decoy
| 0
| -10.2408
| -9.31
| -0.74
| -14.948071
| 116,498
|
CC(C)Cn1c(S[C@@H](C)C(=O)NC(=O)NC2CC2)nc2sc3c(c2c1=O)CC[C@H](C)C3
|
C10534470_decoy
|
MK14
|
Decoy
| 0
| -8.53515
| -5.82
| -4.04
| -5.771964
| 192,577
|
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