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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=CCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccccc2Cl)cc1
|
C38705227_decoy
|
MK14
|
Decoy
| 0
| -6.65949
| -5.74
| -3.8
| -3.556133
| 180,515
|
N#Cc1c(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2cccs2)sc2c1CCCC2
|
C08833824_decoy
|
MK14
|
Decoy
| 0
| -9.16298
| -5.92
| -3.6
| -4.332541
| 181,326
|
COCCCN(C(=O)COc1c(C)cc(C)cc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C14508835_decoy
|
MK14
|
Decoy
| 0
| -5.90509
| -6.13
| -4.75
| -3.958169
| 184,980
|
C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1C(=O)c1cnc(-c2ccccc2F)s1
|
C67544649_decoy
|
MK14
|
Decoy
| 0
| -4.89897
| -8.78
| -2.67
| -6.356109
| 173,821
|
COc1ccc(CNC(=O)N2CCC[C@]3(C2)Nc2ccccc2N/C3=[NH+]\C2CCCC2)cc1
|
C65260024_decoy
|
MK14
|
Decoy
| 0
| -6.44042
| -5.38
| -2.77
| -3.440768
| 161,170
|
O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2CN1CCc2ccccc2C1)Nc1ccsc1
|
C20503830_decoy
|
MK14
|
Decoy
| 0
| -8.92861
| -5.87
| -4.93
| -4.19728
| 171,888
|
CCCCCCC(=C/c1ccccc1)/C=N/n1c(=O)[nH]c2c([nH]c3ccc(F)cc32)c1=O
|
C02310744_decoy
|
MK14
|
Decoy
| 0
| -8.54576
| -5.33
| -2.48
| -4.266163
| 168,932
|
CCOn1c2c(c3nc4cccc(Cc5ccccc5)c4cc3c1=O)N[C@@H](Br)CC2=O
|
C39454219_decoy
|
MK14
|
Decoy
| 0
| -6.72423
| -7.61
| -2.86
| -4.300795
| 158,100
|
CCCC[C@@H](C)C(=O)N1C[C@H](C(=O)NCc2cc(Br)ccc2F)C2(CC[NH2+]CC2)C1
|
C39600880_decoy
|
WEE1
|
Decoy
| 0
| -8.26039
| -8.48
| -3.6
| -7.942909
| 114,510
|
Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1
|
CHEMBL183630_active
|
MK14
|
Active
| 1
| -11.3857
| -2.91
| -3.43
| -4.433091
| 157,481
|
Cc1cc(C)cc(NC(=O)[C@H]2CC(=O)Nc3nc(Nc4ccc(F)cc4)[nH]c(=O)c32)c1
|
C40399621_decoy
|
WEE1
|
Decoy
| 0
| -7.89645
| -7.14
| -1.36
| -5.971055
| 113,381
|
Nc1cnc(Oc2ccc(I)cc2)nc1
|
C40456114_decoy
|
MK14
|
Decoy
| 0
| -5.85817
| -5.09
| -0.35
| -3.447497
| 159,051
|
CN(CC(N)=O)C(=O)c1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
|
C47109625_decoy
|
MK14
|
Decoy
| 0
| -7.35408
| -5.14
| -3.09
| -4.835106
| 158,458
|
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)O[C@@H](C)C(=O)Nc1ccc(Cl)cc1)C2=O
|
C39580184_decoy
|
MK14
|
Decoy
| 0
| -6.9288
| -5.56
| -1.33
| -3.862437
| 183,256
|
Nc1nc(N)nc(CSc2nnc(Cc3cccs3)n2C2CCCCC2)n1
|
C07080949_decoy
|
MK14
|
Decoy
| 0
| -8.77614
| -6.5
| -2.1
| -5.767641
| 190,626
|
COc1ccc(OC)c([C@H]2C3=C(Nc4nnnn42)c2ccccc2O[C@@H]3c2ccc(Cl)c(F)c2)c1
|
C28059085_decoy
|
MK14
|
Decoy
| 0
| -7.50617
| -5.21
| -2
| -3.392959
| 168,255
|
Cc1ccccc1CSc1nnc(N/N=C/c2ccccc2OCc2cccc(Br)c2)[nH]1
|
C59019318_decoy
|
MK14
|
Decoy
| 0
| -9.63087
| -6
| -4.01
| -5.617997
| 180,669
|
COc1ccc(-c2csc(NC(=O)[C@H]3CCCN(C(=O)NC(C)C)C3)n2)cc1F
|
C40131161_decoy
|
WEE1
|
Decoy
| 0
| -9.17541
| -8.75
| -2.87
| -8.343206
| 110,940
|
C=Cc1ccc(Cn2c(C)c(C[NH2+]CCc3ccc(Cl)cc3)c(C(=O)[O-])c2C)cc1
|
C08932867_decoy
|
MK14
|
Decoy
| 0
| -7.68626
| -4.56
| -3.02
| -4.440778
| 164,776
|
CC1=C[C@@H](C(=O)N/N=C/c2cc(Br)ccc2O)N=N1
|
C39021119_decoy
|
MK14
|
Decoy
| 0
| -6.2182
| -4.81
| -2.62
| -2.93661
| 193,599
|
CC(C)C[NH2+][C@@H]1CCc2c(sc3ncn(Cc4cccc(C(F)(F)F)c4)c(=O)c23)C1
|
C14992625_decoy
|
MK14
|
Decoy
| 0
| -9.17517
| -8.51
| -1.08
| -13.476244
| 172,136
|
COc1ccc(/C=N/NC(=O)CSc2nnc(C)s2)cc1Cn1nc(C)c(Br)c1C
|
C20294355_decoy
|
MK14
|
Decoy
| 0
| -11.3227
| -5.09
| -3.75
| -5.155898
| 164,249
|
C[C@](NC(=O)N1CCC[C@@H]([NH3+])C1)(C(=O)[O-])c1ccccc1
|
C52880491_decoy
|
WEE1
|
Decoy
| 0
| -6.51232
| -4.39
| -1.67
| -4.173698
| 112,491
|
CC(C)(C)C1CCN(C(=O)c2cc(Br)cnc2N)CC1
|
C50705299_decoy
|
WEE1
|
Decoy
| 0
| -7.35662
| -5.04
| -1.08
| -4.001562
| 114,637
|
CCOC(=O)[C@@H]1[NH+]=c2ccc(Br)cc2=C1NC(=O)CC[NH+](CC)CC
|
C38601108_decoy
|
MK14
|
Decoy
| 0
| -6.71384
| -3.94
| -1.16
| -3.285646
| 161,701
|
Cc1ccc(Nc2nc(N)nc(CN3C(=O)N[C@]4(CCCc5sccc54)C3=O)n2)cc1
|
C09778979_decoy
|
MK14
|
Decoy
| 0
| -7.07694
| -5.44
| -1.86
| -3.976889
| 176,626
|
Cc1ccc(Cn2nc(C)c(C[NH2+]C[C@H](C)Cn3cc[nH+]c3)c2Cl)cc1
|
C62254422_decoy
|
CXCR4
|
Decoy
| 0
| -8.13556
| -7.07
| -2.37
| -7.079723
| 85,263
|
COc1cc(C(=O)c2cc(Cl)ccc2N/C=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc(OC)c1OC
|
C01783398_decoy
|
MK14
|
Decoy
| 0
| -10.2409
| -6.24
| -5.78
| -5.903272
| 183,791
|
COc1ccc(C(=O)Oc2ccc([C@H]3N=C(O)c4c(sc5c4CC[NH+](C(C)C)C5)N3)cc2)cc1
|
C15947091_decoy
|
MK14
|
Decoy
| 0
| -7.29281
| -5.23
| -1.92
| -3.798734
| 189,708
|
Cc1ccc(CC(=O)Nc2nnc(SC[C@H]3[NH+]=c4ccccc4=[NH+]C3=O)s2)cc1
|
C63752026_decoy
|
MK14
|
Decoy
| 0
| -8.64344
| -6.31
| -1.22
| -4.295875
| 162,110
|
C1=C[C@@H]2c3cc(OCc4ccccc4)ccc3N[C@@H](c3c[nH]c4ccccc34)[C@H]2C1
|
C14544980_decoy
|
MK14
|
Decoy
| 0
| -6.57523
| -5.73
| -0.83
| -3.317568
| 167,144
|
CC(C)(C)[C@@H]1CCc2c(sc3nc(-c4cc(Br)cc([N+](=O)[O-])c4[O-])[nH]c(=O)c23)C1
|
C65001944_decoy
|
MK14
|
Decoy
| 0
| -5.64154
| -6.21
| -0.44
| -3.070202
| 160,421
|
O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@H](c1cc3c(cc1Br)OCO3)Nc1ccccc1N2
|
C21240599_decoy
|
MK14
|
Decoy
| 0
| -6.2596
| -4.74
| -1.28
| -2.494881
| 172,745
|
CCCCCCN(C(=O)c1cccnc1)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1C
|
C36521202_decoy
|
MK14
|
Decoy
| 0
| -7.04972
| -4.11
| -5.5
| -3.526952
| 165,001
|
C[C@@H](O)C#CC(F)(F)F
|
C05531338_decoy
|
MK14
|
Decoy
| 0
| -5.10907
| -4.65
| -0.96
| -2.175623
| 170,226
|
CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1
|
C03073719_decoy
|
MK14
|
Decoy
| 0
| -5.68403
| -4.74
| -3.9
| -2.680248
| 159,752
|
Cc1ccc([C@H](C)NC(=O)c2ccc(Br)c(N)c2)o1
|
C40345980_decoy
|
WEE1
|
Decoy
| 0
| -7.29932
| -7.56
| -2.78
| -9.206598
| 115,632
|
Cc1ccsc1[C@@H]([C@H](C)[NH3+])N1CCC(C[NH+](C)C)CC1
|
C43248664_decoy
|
CXCR4
|
Decoy
| 0
| -7.77327
| -6.3
| -2.1
| -4.22129
| 83,114
|
COc1ccc([C@H](c2sc3ncnn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1
|
C22609462_decoy
|
MK14
|
Decoy
| 0
| -8.38965
| -5.35
| -1.97
| -4.207007
| 177,598
|
CCc1ccc(/C=C/C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)cc1
|
C12628638_decoy
|
MK14
|
Decoy
| 0
| -5.5936
| -5.46
| -1.44
| -2.959039
| 188,636
|
COC(=O)c1c(NC(=O)CCSc2nnc3cc(C)c4cccc(C)c4n23)sc2c1CCCC2
|
C40170497_decoy
|
MK14
|
Decoy
| 0
| -9.35873
| -4.66
| -3.51
| -4.056157
| 189,809
|
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO
|
C11592558_decoy
|
WEE1
|
Decoy
| 0
| -9.39492
| -4.85
| -2.09
| -5.367187
| 112,657
|
O=C(CSc1ccc(NCc2ccc3c(c2)OCO3)nn1)NCCc1ccc(Cl)cc1
|
C64945245_decoy
|
MK14
|
Decoy
| 0
| -9.34544
| -5.85
| -1.42
| -4.529295
| 191,521
|
O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)N1CCC(N2CCNC2=O)CC1
|
C58066058_decoy
|
MK14
|
Decoy
| 0
| -8.72726
| -6.47
| -1.99
| -5.016406
| 193,008
|
Cc1ccc(C)c(-n2ccnc2SCC(=O)N2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)c1
|
C16125287_decoy
|
WEE1
|
Decoy
| 0
| -8.16508
| -9.33
| -2.26
| -8.049629
| 113,269
|
O=C([C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1)N1CCCc2ccccc21
|
C10812362_decoy
|
MK14
|
Decoy
| 0
| -7.22538
| -5.04
| -2.96
| -4.259775
| 185,083
|
C[C@H](c1nc2ccccc2c(=O)n1Cc1ccccc1)N(CC[NH+](C)C)C(=O)NC(C)(C)C
|
C35034907_decoy
|
MK14
|
Decoy
| 0
| -5.51017
| -3.98
| -2.79
| -2.878303
| 163,854
|
O=S(=O)(N[C@@H]1CCCC[C@H]1Nc1ccc(F)cc1)c1ccc(Cl)cc1
|
C06809513_decoy
|
MK14
|
Decoy
| 0
| -7.3885
| -5.8
| -2.23
| -3.683886
| 178,130
|
C[C@H]1CCc2c(sc3nc(CSc4nnc(-c5ccncc5)n4C4CC4)nc(N)c23)C1
|
C12533004_decoy
|
WEE1
|
Decoy
| 0
| -9.60802
| -9.65
| -4
| -7.10134
| 113,571
|
Cc1ccn(CC(=O)NCc2cccc(-n3nc(C(C)(C)C)cc3NC(=O)Nc3ccccc3)c2)n1
|
CHEMBL1209564_active
|
MK14
|
Active
| 1
| -7.30519
| -6.19
| -1.84
| -4.235177
| 157,590
|
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2csc(-c3ccsc3)n2)cc1
|
C45631353_decoy
|
MK14
|
Decoy
| 0
| -8.29053
| -5
| -1.36
| -4.053886
| 192,048
|
Nc1c(C(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)cc(F)cc1[N+](=O)[O-]
|
C65924668_decoy
|
MK14
|
Decoy
| 0
| -3.77899
| -5.44
| -2.77
| -2.998357
| 193,618
|
Nc1c(-c2ccccc2)cnc2nc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)nn12
|
C02508401_decoy
|
MK14
|
Decoy
| 0
| -7.32455
| -6.19
| -1.9
| -3.73826
| 192,275
|
CCO[C@@]1(C)O[C@H]2O[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H](O)[C@@H](O)[C@@H]2O1
|
C05372751_decoy
|
MK14
|
Decoy
| 0
| -4.90309
| -6
| -3.6
| -4.037944
| 183,922
|
COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1SCc1cc(=O)n2ccccc2n1
|
C33026343_decoy
|
MK14
|
Decoy
| 0
| -9.1131
| -5.46
| -1.96
| -5.389676
| 185,945
|
CCCc1cc([C@H]2[NH+]=NC=C2c2ccc3c(c2)OCCCO3)c(O)cc1O
|
C39729622_decoy
|
MK14
|
Decoy
| 0
| -8.80977
| -5.08
| -1.5
| -3.947027
| 161,357
|
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(F)cc1Br
|
C46572695_decoy
|
MK14
|
Decoy
| 0
| -8.64597
| -5.35
| -5.42
| -4.621443
| 166,196
|
COc1cc([C@H]2NC(=O)c3c(sc4c3CC[NH+](C)C4)N2)cc(Br)c1OC(=O)c1ccc(C)cc1
|
C08448836_decoy
|
MK14
|
Decoy
| 0
| -7.24923
| -5.11
| -2.49
| -3.249282
| 188,274
|
O=S1(=O)N=C2CCCCCN2[C@@H](c2ccc(Br)cc2)N1
|
C02643765_decoy
|
MK14
|
Decoy
| 0
| -6.83119
| -5.34
| -0.56
| -2.507321
| 174,078
|
COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1OCc1ccccc1
|
C21255488_decoy
|
MK14
|
Decoy
| 0
| -6.15138
| -5.7
| -2.57
| -3.312597
| 172,749
|
Cc1cc(C)n(-c2ccc(C(=O)NNC(=O)c3ccc4c(c3)OCO4)cc2)n1
|
C15991388_decoy
|
WEE1
|
Decoy
| 0
| -8.06115
| -9.63
| -4.2
| -7.357601
| 112,383
|
O=C(CN1C=Nc2ccccc2S1(=O)=O)c1ccc(Br)cc1
|
C65844590_decoy
|
MK14
|
Decoy
| 0
| -8.85676
| -7.57
| -0.07
| -12.188789
| 192,119
|
O=C(C[NH+]1CCC(NC(=O)CC2CCCCC2)CC1)NC[C@@H]1CCOC1
|
C66886094_decoy
|
MK14
|
Decoy
| 0
| -7.85169
| -4.38
| -2.62
| -3.69827
| 188,917
|
O=C(C[NH+]1CCc2c([nH]c3ccccc23)[C@@H]1c1cc(Cl)cc2c1OCO2)Nc1ccc2c(c1)OCO2
|
C39228655_decoy
|
MK14
|
Decoy
| 0
| -7.26268
| -6.13
| -3.55
| -3.740347
| 173,103
|
COc1ccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OC
|
C34920468_decoy
|
WEE1
|
Decoy
| 0
| -12.0866
| -5.34
| -2.85
| -5.890294
| 111,871
|
O=C([O-])Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nnc1-c1cccs1
|
C13203043_decoy
|
MK14
|
Decoy
| 0
| -6.80657
| -5.08
| -2.26
| -4.333874
| 179,035
|
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
|
CHEMBL321494_active
|
MK14
|
Active
| 1
| -6.64694
| -5.43
| 0.54
| -3.330194
| 157,604
|
CC[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=S)NCC[NH+]1CCOCC1
|
C08300496_decoy
|
CXCR4
|
Decoy
| 0
| -9.70288
| -7.41
| -2.93
| -8.277249
| 83,687
|
C#C[C@@]1(O)CC[C@@H]2[C@H]3CCc4cc(O)c(O)cc4[C@H]3CC[C@]21C
|
C44020723_decoy
|
MK14
|
Decoy
| 0
| -6.05192
| -4.81
| -0.42
| -1.872423
| 172,350
|
C[NH2+][C@@H](Cc1ccc(Br)s1)c1cc(Cl)c(OC)c(OC)c1
|
C53830477_decoy
|
MK14
|
Decoy
| 0
| -8.25086
| -6.57
| -1.49
| -7.313791
| 164,464
|
CC[C@H](C)NC(=O)c1cc(NC(=O)Nc2ccc(F)c(F)c2)ccc1N1CCCCC1
|
C00748634_decoy
|
WEE1
|
Decoy
| 0
| -8.75292
| -9.05
| -4.71
| -6.346533
| 113,241
|
CC1=C[C@@H](C[NH+]2CCC(C(N)=O)CC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(N(C)C)cc2)o1
|
C35442687_decoy
|
MK14
|
Decoy
| 0
| -9.09716
| -5.36
| -2.85
| -4.193048
| 176,138
|
Cc1ccc2nc([C@H](C)NC(=O)[C@H]3CN(C(=O)c4ccc(Cl)c(Cl)c4)CC34CC[NH2+]CC4)[nH]c2c1
|
C44736970_decoy
|
WEE1
|
Decoy
| 0
| -9.489
| -9.93
| -2.69
| -7.525592
| 116,396
|
C[C@@H]1C[C@H]1[NH2+][C@](C)(C(=O)[O-])c1cc2cc(Br)ccc2o1
|
C52301645_decoy
|
MK14
|
Decoy
| 0
| -5.14764
| -5.18
| 0.65
| -2.59058
| 159,367
|
Nc1c(-c2nc(-c3ccncc3)no2)nnn1-c1ccccc1C(F)(F)F
|
C04316750_decoy
|
WEE1
|
Decoy
| 0
| -7.76465
| -9.23
| -1.06
| -8.131197
| 112,354
|
CCCCCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1
|
C39911995_decoy
|
MK14
|
Decoy
| 0
| -6.74031
| -6.6
| -1.9
| -4.07783
| 181,203
|
CC1=c2cc(C)ccc2=[NH+][C@H]1[C@H]1NC(CCN(C)C(=O)c2ccccc2C(F)(F)F)=NO1
|
C65182726_decoy
|
MK14
|
Decoy
| 0
| -7.14843
| -6.53
| -3.57
| -4.676808
| 179,720
|
Cc1nc(Nc2nc(-c3ccccc3)cs2)n(Cc2ccccc2Cl)c(=O)c1Cc1ccccc1
|
C16885740_decoy
|
MK14
|
Decoy
| 0
| -6.76561
| -5.99
| -3.69
| -3.704166
| 179,485
|
COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(C)cc4)ccc32)cc1
|
C38683309_decoy
|
MK14
|
Decoy
| 0
| -7.87921
| -6.8
| -1.92
| -5.482683
| 187,202
|
COc1cc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1O
|
C47152198_decoy
|
MK14
|
Decoy
| 0
| -8.0641
| -5.5
| -1.97
| -4.495677
| 164,317
|
C[C@H](Nc1nccc(-n2c(-c3ccc(F)cc3)nc3nc(N4CCN(C)CC4)ccc32)n1)c1ccccc1
|
CHEMBL119952_active
|
MK14
|
Active
| 1
| -7.75686
| -6.16
| 0.23
| -4.053668
| 157,412
|
CCC[NH+](CCC)CCCN1C(=O)c2cc3sccc3n2C[C@]1(C)C(=O)NC1CCCCCC1
|
C21526005_decoy
|
MK14
|
Decoy
| 0
| -7.29301
| -4.28
| -1.78
| -4.53053
| 165,237
|
CC(C)(NC(=O)NCCc1nccs1)c1ccc(Br)cc1
|
C51757369_decoy
|
MK14
|
Decoy
| 0
| -5.86047
| -4.72
| -2.3
| -3.100935
| 177,904
|
CCN1C[C@H](C[NH+](C)CC(=O)NN2C(=O)N[C@](C)(CCc3ccccc3)C2=O)Oc2ccccc21
|
C45569554_decoy
|
MK14
|
Decoy
| 0
| -8.85383
| -6.62
| -2
| -5.71023
| 167,962
|
CCCn1c(SCc2cc(=O)[nH]c3sc(C(=O)[O-])c(C)c23)nc2sc3c(c2c1=O)CCC3
|
C13415967_decoy
|
WEE1
|
Decoy
| 0
| -9.15721
| -8.99
| -1.74
| -8.124169
| 116,648
|
O=C1NCc2c(-c3ccccc3Cl)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl
|
CHEMBL96487_active
|
MK14
|
Active
| 1
| -7.23776
| -4.97
| -0.39
| -3.208539
| 157,291
|
Cc1nc(C(F)(F)F)ccc1C(=O)NC[C@]1(O)CCCc2ccccc21
|
C66930510_decoy
|
MK14
|
Decoy
| 0
| -5.66698
| -6.99
| -0.9
| -5.099357
| 173,619
|
CCC[NH2+][C@@H](c1cc2[nH]c(=O)[nH]c2cc1Br)C1CCC1
|
C52094695_decoy
|
MK14
|
Decoy
| 0
| -6.55028
| -4.59
| -1.34
| -3.116193
| 166,145
|
C[C@@H]1CCC[C@@H]([NH2+][C@H]2C(=O)Nc3cc(Br)ccc32)C1
|
C37253898_decoy
|
MK14
|
Decoy
| 0
| -6.09042
| -4.46
| -0.03
| -2.617432
| 159,376
|
CN(C1CC[NH+](C)CC1)S(=O)(=O)c1c(N)cc(Br)cc1Br
|
C37055557_decoy
|
MK14
|
Decoy
| 0
| -5.96579
| -4.14
| -2.35
| -2.647219
| 158,386
|
CN(C)C(=O)N[C@@H](NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl
|
C03130759_decoy
|
MK14
|
Decoy
| 0
| -6.23736
| -3.8
| -1.65
| -3.000822
| 178,573
|
O=C1N[C@H](c2ccc(-c3ccc(Cl)c(Cl)c3)o2)[C@H](C(=O)c2ccccc2)[C@](O)(C(F)(F)F)N1
|
C11990638_decoy
|
MK14
|
Decoy
| 0
| -5.91803
| -4.93
| -0.8
| -3.016604
| 183,328
|
Cn1c2cc(S(=O)(=O)NCCn3cccc3)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
|
CHEMBL514192_active
|
WEE1
|
Active
| 1
| -11.2322
| -12.18
| -0.9
| -15.435566
| 110,846
|
Cc1ccc(CC(=O)N2C[C@H](C(=O)N[C@H](C)c3c(C)n[nH]c3C)C3(CC[NH2+]CC3)C2)cc1
|
C44714308_decoy
|
MK14
|
Decoy
| 0
| -7.62111
| -6.89
| -3.57
| -5.424358
| 166,755
|
CC[NH2+]CCCNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl
|
C13734938_decoy
|
MK14
|
Decoy
| 0
| -9.93804
| -6.47
| -0.98
| -13.686458
| 164,767
|
Cc1ccc(S(=O)(=O)N[C@@H](C)C[C@H]2CN(Cc3ccccc3)c3ccc(Br)cc32)cc1
|
C27690994_decoy
|
MK14
|
Decoy
| 0
| -7.7731
| -5.44
| -2.13
| -3.816585
| 179,494
|
Cc1ccc(S(=O)(=O)/N=C2\[NH+]=c3ccccc3=[NH+][C@@H]2Nc2ccc(Cl)c(Cl)c2)cc1C
|
C38980253_decoy
|
MK14
|
Decoy
| 0
| -6.14162
| -5.21
| -2.19
| -2.940992
| 189,397
|
NCc1ccc(CN(Cc2nc3ccccc3[nH]2)C2CCCc3cccnc32)cc1
|
CHEMBL1092324_active
|
CXCR4
|
Active
| 1
| -8.35073
| -8.57
| -3.91
| -9.908536
| 82,619
|
CNC(=O)[C@H]1CCCCN1c1cc(Cl)ccc1C(N)=S
|
C62788338_decoy
|
WEE1
|
Decoy
| 0
| -8.96099
| -7.64
| -2.87
| -11.099869
| 112,800
|
[NH3+][C@@H](Cc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1Cl
|
C38129075_decoy
|
MK14
|
Decoy
| 0
| -4.61685
| -4.25
| -2.86
| -2.396444
| 168,090
|
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