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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
C[C@@]12CC[C@@H]3[C@H](C[C@H]4OC[C@@]35CC[C@H](O)C[C@@]45Br)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1
|
C43707342_decoy
|
MK14
|
Decoy
| 0
| -8.53137
| -5.66
| -1.91
| -3.926033
| 160,364
|
C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C(F)(F)F)cc1
|
C22573063_decoy
|
WEE1
|
Decoy
| 0
| -7.46124
| -7.93
| -1.65
| -6.905569
| 115,176
|
COC(=O)Cc1c(C)[nH+]c2ccc(Br)cc2c1NCCCO
|
C41473990_decoy
|
CXCR4
|
Decoy
| 0
| -8.70019
| -6.59
| -2.08
| -8.864325
| 85,998
|
COC[C@H](C)NC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4ccc(C#N)cc4)ccc3C)c2c1C
|
CHEMBL262095_active
|
MK14
|
Active
| 1
| -8.67925
| -5.08
| -2.42
| -4.632205
| 157,531
|
CN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NCC(=O)NCCc1cccs1
|
C21919669_decoy
|
MK14
|
Decoy
| 0
| -6.01716
| -5.4
| -4.03
| -4.151055
| 161,635
|
CCS(=O)(=O)C1=NN2C(=[NH2+])/C(=C\c3cc(C)n(-c4ccc(OC)cc4)c3C)C(=O)N=C2S1
|
C20208460_decoy
|
MK14
|
Decoy
| 0
| -8.31073
| -5.14
| -1.33
| -3.626682
| 168,615
|
[NH3+]C[C@H](c1cc(Br)c(Br)o1)N1CCCc2ccccc2C1
|
C62944394_decoy
|
MK14
|
Decoy
| 0
| -7.81158
| -5.08
| -1.34
| -3.412563
| 171,917
|
O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1nonc1-c1ccc2c(c1)CCCC2
|
C47133697_decoy
|
MK14
|
Decoy
| 0
| -9.27157
| -6.75
| -3.37
| -5.578215
| 168,062
|
Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1NCC(=O)Nc1ccccc1C(=O)NC1CC1
|
C58323585_decoy
|
WEE1
|
Decoy
| 0
| -7.85855
| -9.07
| -3.6
| -7.146395
| 111,346
|
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@]3(C)CCC[C@H](C)C3=C[C@@H]21
|
C43742839_decoy
|
MK14
|
Decoy
| 0
| -8.02973
| -4.68
| -3.58
| -3.228368
| 169,257
|
CC(C)N(C)S(=O)(=O)c1ccc(NCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)cc1
|
C25074135_decoy
|
MK14
|
Decoy
| 0
| -5.84083
| -5.79
| -5
| -3.188783
| 182,646
|
CCOc1ccc(Br)cc1C[NH2+]CCNCCO
|
C22075949_decoy
|
CXCR4
|
Decoy
| 0
| -7.65955
| -6.41
| -1.08
| -9.284098
| 84,639
|
NC(=O)c1c(/N=C/c2ccc(O)cc2O)sc2c1CCCC2
|
C59466215_decoy
|
MK14
|
Decoy
| 0
| -8.34375
| -4.49
| -1.14
| -3.267281
| 176,567
|
C[C@H](CC(=O)N1CCN(c2ccccc2C#N)CC1)NC(=O)C1CCCCC1
|
C66360249_decoy
|
MK14
|
Decoy
| 0
| -8.22202
| -5.28
| -2.26
| -4.139074
| 190,818
|
CCCn1c(S[C@@H](C)C(=O)NCCc2ccc(OC)cc2)nc2cc(S(N)(=O)=O)ccc21
|
C18522741_decoy
|
MK14
|
Decoy
| 0
| -8.47491
| -6.48
| -2.42
| -5.624149
| 186,740
|
O=C(NCCCc1nnc2n1CCCCC2)Nc1cccc2c1CCCC2
|
C67252104_decoy
|
MK14
|
Decoy
| 0
| -8.0785
| -5.86
| -2.76
| -5.085577
| 178,820
|
CC[NH+](CC)CCNC(=O)[C@H]1CN(C(=O)c2ccccc2C)CC12CC[NH2+]CC2
|
C39626630_decoy
|
CXCR4
|
Decoy
| 0
| -9.0263
| -8.66
| -0.48
| -9.597224
| 84,944
|
CCOc1cc(/C=N/NC2=[NH+][C@@H]3[NH+]=c4ccccc4=C3N=N2)cc(Br)c1O
|
C39395124_decoy
|
MK14
|
Decoy
| 0
| -9.46835
| -5.61
| -1.43
| -4.689569
| 167,197
|
CN(C)c1cc(CNC(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)cc[nH+]1
|
C47582167_decoy
|
MK14
|
Decoy
| 0
| -8.16606
| -6.93
| -1.54
| -5.575283
| 190,997
|
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N[C@H](C)c2cccc3ccccc23)C1=O
|
C08502900_decoy
|
MK14
|
Decoy
| 0
| -4.73999
| -5.41
| -1.81
| -3.040893
| 193,331
|
CCOC(=O)c1cc(C(=O)OC)c(C)[nH+]c1N1CCC([NH2+][C@H]2CCCC[C@H]2O)CC1
|
C04299533_decoy
|
MK14
|
Decoy
| 0
| -7.34466
| -5.41
| -1.63
| -4.782214
| 160,172
|
C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OCC)cc1
|
C16116162_decoy
|
MK14
|
Decoy
| 0
| -6.76224
| -4.64
| -3.03
| -3.272261
| 169,040
|
Cc1ccccc1[C@@H]1c2ccsc2CC[NH+]1CC(=O)N1CCCN(C(=O)CSc2ccccc2)CC1
|
C34788136_decoy
|
MK14
|
Decoy
| 0
| -8.03478
| -5.56
| -1.78
| -4.895579
| 172,837
|
C[C@H]1CCC[NH+]([C@@H](C)CNC(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)C1
|
C58407661_decoy
|
MK14
|
Decoy
| 0
| -8.95951
| -5.09
| -2.67
| -4.39472
| 169,645
|
FC(F)Oc1ccc([C@@H]2[NH2+]Cc3ccccc3-n3cccc32)cc1
|
C00108170_decoy
|
MK14
|
Decoy
| 0
| -5.49676
| -8.66
| -0.26
| -3.911542
| 165,925
|
CC(=O)Nc1cccc(NC(=O)c2nnn(-c3nc4c(s3)CCCC4)c2C)c1
|
C56933984_decoy
|
WEE1
|
Decoy
| 0
| -9.38613
| -8.6
| -1.17
| -14.176743
| 112,275
|
Cc1ccc(NC(=O)CSc2nc3cc(C(=O)[O-])ccc3c(=O)n2-c2ccc(F)cc2)c(F)c1
|
C13266873_decoy
|
WEE1
|
Decoy
| 0
| -6.94589
| -9.54
| -5.36
| -7.640144
| 116,713
|
CC[C@@H]1NN=C(NC(=O)CCC2=c3ccccc3=[NH+][C@H]2c2ccc(F)cc2)S1
|
C63830743_decoy
|
MK14
|
Decoy
| 0
| -8.61831
| -5.29
| -3.32
| -4.075227
| 168,515
|
CCc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC)c(Br)c2)cc1
|
C20881978_decoy
|
MK14
|
Decoy
| 0
| -6.40445
| -5.08
| -2.45
| -2.856371
| 175,590
|
Cc1ccc2[nH+]c(CNc3ccccc3S[C@H](C)CC#N)cc(=O)n2c1
|
C66860979_decoy
|
CXCR4
|
Decoy
| 0
| -8.65783
| -6.96
| -1.44
| -7.513807
| 82,926
|
Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)c3)nc2c1
|
C08833160_decoy
|
WEE1
|
Decoy
| 0
| -9.3607
| -10.19
| -2.39
| -9.208857
| 116,208
|
CCc1cc2c(Sc3nnc(SC)s3)ncnc2s1
|
C43535822_decoy
|
MK14
|
Decoy
| 0
| -8.65267
| -6.19
| -0.08
| -7.435787
| 191,450
|
COc1ccccc1NC(=O)c1cc2cc([N+](=O)[O-])ccc2o/c1=[NH+]\NS(=O)(=O)c1ccc(C)cc1
|
C59170739_decoy
|
WEE1
|
Decoy
| 0
| -8.59749
| -7.6
| -2.14
| -6.077239
| 116,399
|
CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)c2cccnc2)[C@@H](c2ccc(Cl)cc2)[C@H]2CSCN21
|
C35374547_decoy
|
MK14
|
Decoy
| 0
| -6.47498
| -5.18
| -3.2
| -3.76386
| 160,356
|
Nn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccc(OC(F)F)cc1
|
C23648581_decoy
|
MK14
|
Decoy
| 0
| -6.64668
| -5.78
| -1.29
| -3.692271
| 181,240
|
COc1ccc2[nH]cc(CC[NH2+]C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@H](C)[C@@]56O[C@H]6[C@H]34)c2c1
|
C01866878_decoy
|
MK14
|
Decoy
| 0
| -8.02516
| -5.81
| -3.02
| -4.624025
| 161,726
|
C=C(C)C[NH+]1CCN(c2nc(SCC(=O)N3CCCCC3)nc3sc4c(c23)CCCC4)CC1
|
C34756635_decoy
|
MK14
|
Decoy
| 0
| -8.99092
| -5.23
| -2.16
| -4.240054
| 191,741
|
C[C@@H](NC(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)CCCC2
|
C12993062_decoy
|
WEE1
|
Decoy
| 0
| -8.08817
| -10.96
| -3.89
| -8.332713
| 111,658
|
Nc1nc(Cl)cc(N2CCC[C@@H](c3nc4ccccc4o3)C2)n1
|
C40555452_decoy
|
MK14
|
Decoy
| 0
| -7.90494
| -5.25
| -1.15
| -3.348962
| 193,608
|
NS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H](C(F)(F)F)C2)cc1
|
C25376255_decoy
|
MK14
|
Decoy
| 0
| -6.44967
| -5.01
| -1.68
| -3.219584
| 158,433
|
CCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2[C@H]1c1ccc(C)cc1
|
C39914302_decoy
|
MK14
|
Decoy
| 0
| -6.63665
| -4.68
| -1.1
| -3.185271
| 186,455
|
CCCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C(C)C)cc2)[C@H]2CCS(=O)(=O)C2)cc1Cl
|
C39869048_decoy
|
MK14
|
Decoy
| 0
| -7.97164
| -4.63
| -2.75
| -3.815916
| 174,261
|
O=C(NCCCc1nnc2n1CCCCC2)C1(c2ccc(F)cc2)CCCC1
|
C67192205_decoy
|
MK14
|
Decoy
| 0
| -7.34219
| -6.73
| -0.73
| -4.173011
| 173,871
|
C[C@@H](NC(=O)Nc1cccc2c1CCCC2)c1cccc(NS(C)(=O)=O)c1
|
C48052399_decoy
|
WEE1
|
Decoy
| 0
| -7.77613
| -10.4
| -1.76
| -8.149186
| 115,432
|
CC(C)(C)c1ccc(COc2ccccc2[C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1
|
C40923614_decoy
|
MK14
|
Decoy
| 0
| -5.77715
| -6.05
| -1.76
| -3.437752
| 177,463
|
O=c1c2ccccc2nc2n1CCCN2CCOc1ccc2ccccc2c1
|
C09482782_decoy
|
MK14
|
Decoy
| 0
| -6.14566
| -5.64
| -1.87
| -3.447231
| 171,992
|
O=C([O-])/C=C/c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc1
|
C13360585_decoy
|
WEE1
|
Decoy
| 0
| -8.73726
| -8.64
| -2.63
| -7.798242
| 112,894
|
O=C1CCCC2=C1[C@@H](C1=CC=[NH+]C1)N1NC(SC(c3ccccc3)c3ccccc3)=N[C@@H]1N2
|
C39916073_decoy
|
MK14
|
Decoy
| 0
| -7.16626
| -5.89
| -1.21
| -3.815447
| 190,253
|
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(CC)ccc21
|
C09275915_decoy
|
MK14
|
Decoy
| 0
| -8.47115
| -4.84
| -1.57
| -3.774149
| 170,332
|
C[C@@H](c1ccc(S(C)(=O)=O)cc1)[NH+](C)Cc1nc(N)c2c3c(sc2n1)CCCCC3
|
C30004720_decoy
|
WEE1
|
Decoy
| 0
| -8.59668
| -8.94
| -1.66
| -12.227471
| 112,162
|
CCOC(=O)c1c(NC(C)=O)sc2c(O[C@@H](C)C(=O)Nc3ccccc3C)c(Br)ccc12
|
C33113665_decoy
|
WEE1
|
Decoy
| 0
| -9.12735
| -8.26
| -1.84
| -8.073923
| 111,922
|
CC(C)[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
|
C09791231_decoy
|
WEE1
|
Decoy
| 0
| -8.28128
| -9.9
| -2.21
| -8.164337
| 114,558
|
COCC/[NH+]=C(/N)NCC(C)(C)c1ccc(Br)cc1
|
C66243236_decoy
|
CXCR4
|
Decoy
| 0
| -8.65791
| -6.31
| -0.84
| -7.278129
| 84,535
|
C[C@@H](NC(=O)[C@H]1CCC[NH+](Cc2ccc(Br)cc2)C1)c1ccc(N2CCCCC2)cc1
|
C44854699_decoy
|
WEE1
|
Decoy
| 0
| -9.23888
| -6.86
| -2.19
| -6.182471
| 116,087
|
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1
|
C00861448_decoy
|
MK14
|
Decoy
| 0
| -7.52369
| -4.91
| -1.98
| -3.798847
| 191,632
|
O=C(O[C@@H]1C=C[C@H]2C=C[C@@H]3C=C[C@H]1[C@H]32)c1ccc([N+](=O)[O-])cc1
|
C43761915_decoy
|
MK14
|
Decoy
| 0
| -6.93881
| -7.52
| -0.87
| -11.47684
| 188,506
|
NC(=O)CSc1ccccc1NC(=O)C[NH+]1CCC[C@H]1c1cccs1
|
C17288621_decoy
|
MK14
|
Decoy
| 0
| -8.3487
| -7.04
| -1.74
| -8.106399
| 166,149
|
CC[C@@H]([NH3+])[C@H](Sc1n[nH]c(=O)n1CC)c1ccc(Br)s1
|
C61594293_decoy
|
MK14
|
Decoy
| 0
| -7.9616
| -5.1
| -2.26
| -3.958996
| 166,151
|
CC[C@H](C(=O)N(C)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(N(C)C)cc1)c1ccccc1
|
C36527674_decoy
|
MK14
|
Decoy
| 0
| -6.91093
| -5.95
| -2.76
| -5.27342
| 165,002
|
CC[C@H]([NH3+])[C@H](Oc1ccccc1I)c1cccc(OC)c1
|
C43031111_decoy
|
MK14
|
Decoy
| 0
| -7.43834
| -5.36
| -3.37
| -3.75501
| 169,103
|
COc1ccc(Cn2cnc3oc(C)c(C(=O)Nc4sc5c(c4C(N)=O)CCCC5)c3c2=O)cc1
|
C41024569_decoy
|
MK14
|
Decoy
| 0
| -8.57611
| -8.65
| -2.33
| -8.0396
| 191,216
|
O=C(Nc1ccccc1)Nc1ccc(C(=O)N2CCN(C(=O)c3ccccc3OC(F)F)CC2)cc1
|
C46718438_decoy
|
WEE1
|
Decoy
| 0
| -8.22175
| -8.42
| -2.99
| -7.135119
| 114,143
|
O=C(NCCc1cccs1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccc(Cl)cc3)C[C@H]12
|
C35894731_decoy
|
MK14
|
Decoy
| 0
| -9.0048
| -5.73
| -2.43
| -4.466093
| 190,200
|
Cc1[nH]c2ccccc2c1/C=N\NC(=O)[C@H]1C[C@H]1c1ccccc1
|
C44924074_decoy
|
MK14
|
Decoy
| 0
| -5.90819
| -5.42
| -1.1
| -3.113584
| 159,850
|
Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/[NH+]=C/c2c([O-])ccc3ccccc23)c(C)c1
|
C12621618_decoy
|
MK14
|
Decoy
| 0
| -6.01393
| -6.16
| -3.65
| -4.159309
| 181,049
|
O=C(NCc1ccc(F)cc1)[C@H]1N[C@H](CC2=c3ccccc3=[NH+]C2)NO1
|
C63294893_decoy
|
MK14
|
Decoy
| 0
| -7.88974
| -4.87
| -1.19
| -3.458272
| 166,554
|
c1ccc2c(c1)nnn2[C@@H](c1ccc([C@@H](N2CC[NH2+]CC2)n2nnc3ccccc32)cc1)N1CC[NH2+]CC1
|
C22937522_decoy
|
MK14
|
Decoy
| 0
| -7.18204
| -6.06
| -3.54
| -3.715286
| 163,526
|
Cc1ccc([C@H]2CC(c3cccs3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1
|
C28160145_decoy
|
MK14
|
Decoy
| 0
| -8.60638
| -6.14
| -3.87
| -5.316357
| 179,547
|
CCc1ccc(S(=O)(=O)N(C)c2cc(C)ccc2C)s1
|
C48655912_decoy
|
MK14
|
Decoy
| 0
| -6.75474
| -1.22
| -3.34
| -2.080424
| 187,603
|
Cc1cccc(C)c1OCc1cc(=O)n2c3c(sc2n1)CCCC3
|
C08603574_decoy
|
MK14
|
Decoy
| 0
| -8.41858
| -8.44
| -1.01
| -10.472122
| 191,445
|
O=S(=O)(c1ccc2nsc(/N=N/c3ccc(O)c(Cl)c3Cl)c2c1)N1CCOCC1
|
C16431371_decoy
|
MK14
|
Decoy
| 0
| -10.2462
| -5.16
| -2.59
| -4.971146
| 168,239
|
NC(=O)N[C@@H](CC(=O)Nc1ccccc1N1CCCCC1)c1ccc(Cl)cc1
|
C21045035_decoy
|
MK14
|
Decoy
| 0
| -6.41659
| -5.17
| -2.3
| -3.519359
| 160,587
|
C[NH+]1C[C@H]2[C@@H](c3cccnc3)N[C@](CO)(CC3=c4ccccc4=[NH+]C3)[C@H]2C1
|
C65454313_decoy
|
MK14
|
Decoy
| 0
| -8.48662
| -5.2
| -3.82
| -3.780537
| 162,071
|
COCCCN(C(=O)COc1ccc(C(C)C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C14734559_decoy
|
MK14
|
Decoy
| 0
| -6.7967
| -5.62
| -3.93
| -4.741594
| 184,982
|
CC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c(Br)c1
|
C02866159_decoy
|
WEE1
|
Decoy
| 0
| -9.36775
| -8.77
| -1.1
| -9.594236
| 113,882
|
O=C([C@H]1Cc2ccccc2S1)N1CCC[C@H]1c1cccc2c1OCCO2
|
C66770891_decoy
|
MK14
|
Decoy
| 0
| -7.76214
| -5.98
| -1.17
| -3.72961
| 174,217
|
Cc1c(C(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@@H](C(C)(C)C)C3)oc2ccccc12
|
C39836557_decoy
|
WEE1
|
Decoy
| 0
| -9.16173
| -11.13
| -1.96
| -9.93269
| 116,241
|
O=C(CS[C@@H]1NN=C(NC2CCCCC2)S1)C1=c2ccccc2=[NH+]C1
|
C40034068_decoy
|
MK14
|
Decoy
| 0
| -8.50541
| -5.38
| -2.41
| -4.481584
| 169,633
|
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)OCC(=O)N1CC[C@H](C)Sc4ccccc41)(C3)C2
|
C24853843_decoy
|
MK14
|
Decoy
| 0
| -6.88793
| -6.63
| -3.28
| -3.795817
| 181,358
|
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)C[NH+]1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
|
C09545066_decoy
|
MK14
|
Decoy
| 0
| -7.62199
| -6.72
| -2.02
| -4.103619
| 173,129
|
CC(=O)NNC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
|
C44453233_decoy
|
MK14
|
Decoy
| 0
| -9.94827
| -5.62
| -1.42
| -4.611148
| 192,009
|
Cc1ccc(NC(=O)[C@@]23CC[C@@](C)(/C(=N/O)C2)C3(C)C)cc1C
|
C33960366_decoy
|
WEE1
|
Decoy
| 0
| -8.17691
| -6.67
| -1.21
| -5.146696
| 114,625
|
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
|
C11496206_decoy
|
MK14
|
Decoy
| 0
| -6.04944
| -6.36
| -2.07
| -4.109435
| 164,378
|
Cc1ccc2nc(CNc3cc(Br)ccc3C)cc(=O)n2c1
|
C55870825_decoy
|
MK14
|
Decoy
| 0
| -8.03217
| -4.84
| -1.36
| -3.365784
| 159,765
|
CCC[NH2+][C@H](CC[NH+]1CCC(C[NH+](C)C)CC1)C(C)(C)C
|
C54028683_decoy
|
CXCR4
|
Decoy
| 0
| -7.74702
| -5.67
| -3.59
| -7.379414
| 83,755
|
C[C@@H](O)[C@]1(O)CC[C@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
|
C05276089_decoy
|
MK14
|
Decoy
| 0
| -6.52128
| -4.64
| -1.67
| -2.469328
| 172,324
|
COc1ccc([C@@H]2[NH2+]CCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1COc1ccccc1F
|
C02119064_decoy
|
MK14
|
Decoy
| 0
| -9.33196
| -7.13
| -2.61
| -5.966452
| 170,726
|
C[C@@H](NC(=O)CSC1[NH+]=c2ccccc2=[NH+]1)c1ccc2c(c1)OCCO2
|
C63751057_decoy
|
CXCR4
|
Decoy
| 0
| -8.33551
| -8.66
| -1.2
| -9.408819
| 85,219
|
O=C(Nc1cnc2ccccc2c1)N1CCC([C@@H](O)c2ccc(Cl)cc2)CC1
|
C67427305_decoy
|
MK14
|
Decoy
| 0
| -6.47301
| -6.1
| -1.15
| -3.369237
| 173,720
|
CCOc1cc(Br)cc(/C=C/c2ccc3cccc(O)c3n2)c1O
|
C04755084_decoy
|
MK14
|
Decoy
| 0
| -9.7693
| -6.18
| -1.18
| -5.318548
| 165,775
|
CCC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cc(OC)c(OC)c(OC)c3)c2C#N)C1
|
C01833705_decoy
|
MK14
|
Decoy
| 0
| -10.9956
| -4.66
| -1.94
| -5.641146
| 181,224
|
Cc1ccc(OCC(=O)NNC(=O)COc2ccc3ccccc3c2)c(Br)c1
|
C12582014_decoy
|
MK14
|
Decoy
| 0
| -6.27487
| -3.49
| -1.95
| -3.047702
| 178,382
|
O=C(CCCC[C@H]1CCSS1)NNC(=O)c1ccc(-c2ccc(F)cc2)s1
|
C22698895_decoy
|
MK14
|
Decoy
| 0
| -10.7849
| -4.82
| -1.48
| -5.631456
| 169,892
|
CCN(CC)C(=O)C[NH+]1CCN(c2nc(SCc3ccc(C)cc3C)nc3sc4c(c23)CCC4)CC1
|
C34757562_decoy
|
MK14
|
Decoy
| 0
| -9.67634
| -5.02
| -2.79
| -5.376628
| 187,949
|
CC[C@@H](C)[C@@H](NC(=O)N1CCc2[nH]c[nH+]c2[C@@H]1c1cc(Cl)ccc1F)C(=O)OC
|
C36569527_decoy
|
MK14
|
Decoy
| 0
| -6.61212
| -4.37
| -2.72
| -3.164577
| 182,486
|
CC[NH+](CC)CCCn1c(C)cc2c(c1=O)[C@@H](c1c(Cl)cccc1Cl)C(C#N)=C(N)O2
|
C09329583_decoy
|
CXCR4
|
Decoy
| 0
| -8.32195
| -7.02
| -2.77
| -7.52644
| 84,289
|
CN1Cc2c(N3CCOCC3)[nH+]c3sc(C(=O)NN)c(N)c3c2CC1(C)C
|
C20264237_decoy
|
CXCR4
|
Decoy
| 0
| -9.4354
| -8.67
| -1.52
| -9.899469
| 83,250
|
Cc1cc(OCC(=O)N[C@@H](CSCc2ccccc2)C(=O)NC(C)C)c2c3c(c(=O)oc2c1)CCC3
|
C13608148_decoy
|
MK14
|
Decoy
| 0
| -8.04337
| -4.21
| -2.31
| -3.903638
| 183,986
|
COc1ccc(OC[C@@H](O)C[NH+](C)C)c(C[NH2+]Cc2cc(F)ccc2F)c1
|
C12057269_decoy
|
CXCR4
|
Decoy
| 0
| -7.93326
| -7.01
| -1.68
| -7.370624
| 83,990
|
C/C(=N/NC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C
|
C12655693_decoy
|
WEE1
|
Decoy
| 0
| -8.37495
| -8.47
| -1.47
| -6.422005
| 116,664
|
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