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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(C)c1ccc2c(c1)CCCN2C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1
|
C40090488_decoy
|
MK14
|
Decoy
| 0
| -7.71128
| -5.41
| -1.65
| -4.110578
| 175,005
|
CCc1cccc2c1=[NH+]CC=2C(=O)CS[C@@H]1Nc2cc(Cl)ccc2C(=O)N1CCC(=O)[O-]
|
C39709394_decoy
|
MK14
|
Decoy
| 0
| -6.78829
| -4.79
| -1.46
| -4.233682
| 179,262
|
O=C1NC(=S)S/C1=C/c1ccc(-c2ccc(F)c(Cl)c2)o1
|
C02307391_decoy
|
MK14
|
Decoy
| 0
| -7.88672
| -4.61
| -0.56
| -3.331102
| 158,722
|
CC[C@@H]([NH3+])[C@H](Sc1nnc2ccccn12)c1cc(Br)cs1
|
C61406054_decoy
|
MK14
|
Decoy
| 0
| -7.58021
| -7.11
| -1.13
| -9.746524
| 158,511
|
CCOc1cc2c(cc1[C@@H]1SCC(=O)Nc3c1cnn3C)O[C@H](C)C2
|
C49547702_decoy
|
MK14
|
Decoy
| 0
| -7.09303
| -0.55
| -0.57
| -1.85084
| 171,304
|
CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1cccc2ccccc12
|
C12275740_decoy
|
MK14
|
Decoy
| 0
| -9.62877
| -7.07
| -2.17
| -5.594043
| 193,519
|
[H]/N=C1C(=C\c2ccc(-c3ccccc3Cl)o2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
|
C20207572_decoy
|
MK14
|
Decoy
| 0
| -9.15012
| -5.25
| -0.48
| -4.435633
| 163,911
|
N#CCC(=O)N/N=C/c1ccc(OCc2cccc3ccccc23)c(I)c1
|
C59140594_decoy
|
MK14
|
Decoy
| 0
| -8.44712
| -1.16
| -1.3
| -2.76964
| 180,317
|
CC(=O)NCc1ccc(-c2csc(NC(=O)[C@@H](NC(=O)c3ccc(C(C)(C)C)cc3)C(C)C)n2)o1
|
C22067557_decoy
|
MK14
|
Decoy
| 0
| -8.3263
| -5.13
| -2.86
| -4.740658
| 186,793
|
COc1ccc([C@@H]2C[C@@H](C(=O)NCCC3=c4ccccc4=[NH+]C3)N=[NH+]2)c(OC)c1
|
C63302952_decoy
|
CXCR4
|
Decoy
| 0
| -8.37278
| -7.95
| -2.6
| -4.248246
| 84,066
|
CCCCCCC(=O)N1C[C@H](C(=O)NC[C@H]2OCCc3ccccc32)C2(CC[NH2+]CC2)C1
|
C39669096_decoy
|
MK14
|
Decoy
| 0
| -6.41075
| -5.79
| -4.79
| -3.598118
| 190,300
|
O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)c1cc(Br)ccc1O
|
C00821865_decoy
|
MK14
|
Decoy
| 0
| -8.68483
| -5.78
| -0.8
| -4.45372
| 165,468
|
CN(C)S(=O)(=O)c1ccc2nnn(OCc3ccc(Cl)cc3Cl)c2c1
|
C05456870_decoy
|
MK14
|
Decoy
| 0
| -8.66562
| -6.2
| -0.91
| -4.390381
| 174,527
|
CCCCN(C(=O)CSc1nnc(C)c(C)c1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
C12807239_decoy
|
MK14
|
Decoy
| 0
| -6.74311
| -5.08
| -4.36
| -3.818851
| 166,380
|
CCN(CC)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccco2)cc1
|
C05092538_decoy
|
MK14
|
Decoy
| 0
| -6.67591
| -4.23
| -2.44
| -2.871475
| 175,986
|
CSNC[C@H](c1ccc(Cc2ccccc2)cc1)N1CC[NH2+][C@H](S(=O)(=O)Oc2ccccc2)C1
|
C39531439_decoy
|
MK14
|
Decoy
| 0
| -9.92867
| -7.32
| -3.89
| -5.666387
| 170,702
|
CCOC(=O)c1cnn(C(=O)c2snnc2C)c1N
|
C00155015_decoy
|
CXCR4
|
Decoy
| 0
| -6.45259
| -5.85
| -1.47
| -5.589499
| 85,590
|
O=C(c1ccc(Cl)cc1)c1cc(Br)ccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2
|
C35684227_decoy
|
WEE1
|
Decoy
| 0
| -8.79047
| -9.91
| -2.08
| -8.692493
| 111,875
|
CN(CC(=O)Nc1c(Cl)cc(Cl)cc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2
|
C22739020_decoy
|
MK14
|
Decoy
| 0
| -7.96102
| -5.46
| -2.22
| -4.219679
| 168,189
|
Cn1cc(Cn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]C2CCCCCC2)C4)cn1
|
C15068636_decoy
|
MK14
|
Decoy
| 0
| -7.58156
| -4.79
| -1.5
| -3.162041
| 160,985
|
Nn1c(SCCCC(=O)N/N=C/c2ccccc2O)nnc1-c1ccccc1
|
C06341525_decoy
|
MK14
|
Decoy
| 0
| -8.09058
| -6.01
| -1.33
| -4.4913
| 190,664
|
CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2
|
C00648060_decoy
|
MK14
|
Decoy
| 0
| -8.88331
| -7.45
| -1.05
| -7.482158
| 186,325
|
C[C@H]1CCc2c(sc(NC(=O)C[NH+]3CCCC3)c2C(N)=O)C1
|
C17055862_decoy
|
MK14
|
Decoy
| 0
| -7.83087
| -5.48
| -0.66
| -8.204327
| 159,676
|
Cc1cc(C)c(-c2nn(C(C)(C)C)cc2C=O)c(C)c1
|
C36894348_decoy
|
MK14
|
Decoy
| 0
| -7.25975
| -6.48
| -1.21
| -9.279592
| 169,992
|
CCc1c(C)sc2nc(N3CC[NH+](CC(C)C)CC3)n(CC(=O)Nc3ccc(C)cc3)c(=O)c12
|
C34749087_decoy
|
MK14
|
Decoy
| 0
| -6.83028
| -4.02
| -3.47
| -3.059048
| 163,754
|
Fc1ccc(Br)cc1/C=N/N1[C@@H]([C@H]2C=C(c3ccccc3)N=N2)NN[C@@H]1S
|
C38984424_decoy
|
MK14
|
Decoy
| 0
| -7.91557
| -7.87
| -3.03
| -6.463529
| 174,446
|
O=C(CSc1nc2ccccc2n1Cc1ccccc1Cl)N/N=C/c1cccc(Br)c1
|
C12562292_decoy
|
MK14
|
Decoy
| 0
| -7.32707
| -6.2
| -2.77
| -3.764471
| 179,584
|
COc1ccc([C@H]2N/C(=C\C(=O)NCCC3=c4cc(Cl)ccc4=[NH+]C3)CS2)cc1
|
C63280125_decoy
|
MK14
|
Decoy
| 0
| -8.49421
| -4.96
| -1.78
| -3.842563
| 169,112
|
CCOc1cc(C[NH2+]CCc2ccc(OC)cc2)cc(Cl)c1OCc1ccc(Cl)cc1Cl
|
C16688581_decoy
|
MK14
|
Decoy
| 0
| -7.08696
| -5.85
| -1.62
| -4.440633
| 175,834
|
Clc1ccccc1CNc1cc2c(cc1Cl)OCCO2
|
C35054045_decoy
|
MK14
|
Decoy
| 0
| -8.21022
| -8.17
| -0.74
| -12.755021
| 158,740
|
O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(O)cc1)[C@H]1C([O-])=NC(=O)[C@H]1S2)Nc1ccc(F)cc1
|
C39884128_decoy
|
WEE1
|
Decoy
| 0
| -6.77835
| -9.7
| -2.99
| -7.856387
| 114,203
|
C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@H](O)C[C@@]1(C)[C@H](C)CCC(=O)[C@H]1C
|
C14957950_decoy
|
MK14
|
Decoy
| 0
| -8.79024
| -5.06
| -2.93
| -4.034945
| 165,539
|
CCOc1ccc(CC2(C[NH+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1
|
C02132499_decoy
|
MK14
|
Decoy
| 0
| -6.78154
| -5.6
| -2.22
| -5.249808
| 166,773
|
NNc1ccc(-c2cc3cc(Br)ccc3o2)nn1
|
C50194164_decoy
|
MK14
|
Decoy
| 0
| -7.56896
| -5.91
| -0.18
| -7.562967
| 159,157
|
CCc1ccccc1NC(=O)CSc1nnc(-c2cc(C)[nH]n2)n1N
|
C08969422_decoy
|
MK14
|
Decoy
| 0
| -7.82476
| -5.78
| -0.83
| -4.304747
| 183,038
|
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)O[C@H](C(=O)C1=c2ccccc2=[NH+]C1)c1ccccc1
|
C39945419_decoy
|
WEE1
|
Decoy
| 0
| -10.297
| -8.51
| -1.33
| -9.391815
| 115,703
|
Cn1nc(C(=O)NNC(=O)CCCc2c[nH]c3ccccc23)c2ccccc2c1=O
|
C03459974_decoy
|
MK14
|
Decoy
| 0
| -5.93497
| -5.69
| -4.01
| -3.655445
| 184,275
|
Cc1ccc(/C=C/C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1
|
C38653590_decoy
|
MK14
|
Decoy
| 0
| -6.95408
| -7.28
| -2.66
| -5.194675
| 181,653
|
COc1cc([C@H]2[NH2+]C[C@@H](c3ccc(Cl)cc3Cl)c3c2[nH]c2ccccc32)cc(OC)c1OC
|
C02647880_decoy
|
MK14
|
Decoy
| 0
| -6.80087
| -5.4
| -1.21
| -3.472822
| 157,922
|
COc1ccc2c(c1)=[NH+]C(=O)[C@@H](/C=C(\NC(=O)c1ccccc1)C(=O)N1CCCCC1)C=2
|
C39331040_decoy
|
MK14
|
Decoy
| 0
| -6.04263
| -5.35
| -1.75
| -3.310482
| 182,401
|
CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NCCc3ccccc3)c2)s1
|
CHEMBL196575_active
|
MK14
|
Active
| 1
| -7.81954
| -5.67
| -1.11
| -3.936211
| 157,404
|
Cc1sc2nc(CN3CCOCC3)nc(N3C[C@H](C)C[C@@H](C)C3)c2c1C
|
C33012197_decoy
|
MK14
|
Decoy
| 0
| -8.55084
| -4.48
| -5.04
| -3.026956
| 191,392
|
CCc1ccc(-c2nc(-c3ccc4c(c3)NC(=O)CO4)cs2)cc1
|
C08225702_decoy
|
MK14
|
Decoy
| 0
| -8.34992
| -6.03
| -0.76
| -4.385945
| 188,733
|
COc1ccc(C)cc1N[C@@H]1[NH+]=c2ccccc2=N/C1=N\S(=O)(=O)c1cccc2nsnc12
|
C38984474_decoy2
|
MK14
|
Decoy
| 0
| -8.76495
| -6.48
| null | -4.27086
| 192,471
|
CC[C@@H](C(=O)N1C[C@@H](C(=O)NCc2cc3ccccc3[nH]2)C2(CC[NH2+]CC2)C1)c1ccccc1
|
C39671507_decoy
|
MK14
|
Decoy
| 0
| -6.05829
| -6.38
| -2.07
| -4.566101
| 160,151
|
O=C(CCCN1NNc2ccccc2C1=O)NCCC1=c2cc(Cl)ccc2=[NH+]C1
|
C63492923_decoy
|
MK14
|
Decoy
| 0
| -7.80595
| -5.84
| -2.36
| -4.880693
| 174,414
|
C[C@@H]1C[C@H](C)CN(C(=O)CSc2nnc(-c3cccs3)n2N)C1
|
C11592192_decoy
|
MK14
|
Decoy
| 0
| -8.2149
| -6.3
| -1.56
| -6.420166
| 192,728
|
C=CCNC(=S)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1
|
C14569133_decoy
|
MK14
|
Decoy
| 0
| -7.94405
| -7.03
| -3.58
| -7.096554
| 166,180
|
Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(C3[NH+]=c4ccccc4=[NH+]3)cc2)cc1
|
C63696123_decoy
|
CXCR4
|
Decoy
| 0
| -9.44927
| -10.16
| -3.69
| -4.78702
| 85,566
|
CC1=C2[C@@H](N=N1)N=C(O)CS[C@@H]2c1ccc(-c2ccc(F)cc2)o1
|
C63808105_decoy
|
MK14
|
Decoy
| 0
| -8.67089
| -5.46
| -1.12
| -3.798832
| 164,668
|
CCN(CC)C(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(Cl)(Cl)Cl
|
C28294129_decoy
|
MK14
|
Decoy
| 0
| -6.42551
| -4.76
| -2.87
| -3.859418
| 166,397
|
O=C(Nc1ccc2c(c1)OCCO2)c1ccccc1NS(=O)(=O)c1cccs1
|
C03360619_decoy
|
WEE1
|
Decoy
| 0
| -8.62346
| -9.49
| -0.95
| -8.784732
| 113,516
|
O=C(/C=C/c1c(Cl)nc2sccn12)N1CCC[C@H]1c1ccsc1
|
C44538628_decoy
|
MK14
|
Decoy
| 0
| -8.75108
| -4.53
| -3.37
| -3.846618
| 174,204
|
CCOc1ccc(N2C(=O)c3cc4sccc4n3C[C@@]2(C)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1
|
C33331666_decoy
|
MK14
|
Decoy
| 0
| -6.94018
| -4.85
| -1.68
| -3.35185
| 184,555
|
Cc1cc(Cl)ccc1NC(=O)[C@H](C)Sc1ccc(Cl)nn1
|
C28752987_decoy
|
MK14
|
Decoy
| 0
| -9.07549
| -5.49
| -2.91
| -8.6946
| 175,548
|
O=C(c1ccccc1)[C@H]1[C@H](C(=O)c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
|
C09111383_decoy
|
MK14
|
Decoy
| 0
| -5.57779
| -5.46
| -1.5
| -3.128807
| 173,028
|
CC(C)C[C@H](C(=O)Cc1ccccc1)[C@@H](NC(=O)c1ccccc1O)c1ccccc1
|
C39494160_decoy
|
MK14
|
Decoy
| 0
| -7.85445
| -5.64
| -3.09
| -4.155136
| 164,799
|
COc1ccccc1CN1C[C@H]2C[C@@H](c3cccc(SC)c3)[NH+]3CCC[C@]23C1=O
|
C43641803_decoy
|
CXCR4
|
Decoy
| 0
| -9.63198
| -8.76
| -3.47
| -8.273663
| 83,920
|
Cc1[nH]c2ccccc2c1SCCNC(=O)COc1ccc2ccccc2c1
|
C02460205_decoy
|
MK14
|
Decoy
| 0
| -7.75752
| -5.34
| -1.61
| -4.956791
| 178,124
|
CC(C)C(=O)N1CC(C)(C)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc21
|
C13346584_decoy
|
MK14
|
Decoy
| 0
| -7.65607
| -5.52
| -2.14
| -4.099286
| 192,139
|
O=c1[nH]c(Cc2cccc(F)c2)nc2sc3c(c12)CCCS3
|
C46703472_decoy
|
MK14
|
Decoy
| 0
| -9.01086
| -8.95
| -0.66
| -12.249318
| 173,460
|
CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C
|
C13398983_decoy
|
MK14
|
Decoy
| 0
| -6.58838
| -4.77
| -4.25
| -2.465485
| 174,880
|
CCn1c(SCC(=O)Nc2c(Br)cc(C)cc2Br)nnc1-c1ccc(C(C)(C)C)cc1
|
C01886761_decoy
|
MK14
|
Decoy
| 0
| -7.6009
| -5.45
| -1.46
| -3.759497
| 175,766
|
CCC(=O)C1=C(C)N=c2s/c(=C/c3c[nH]c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1
|
C59398682_decoy
|
MK14
|
Decoy
| 0
| -9.55272
| -4.82
| -3.56
| -4.913422
| 182,070
|
CCOC(=O)C1=C(CN2C(=O)N[C@](CC)(c3ccc(F)cc3)C2=O)NC(=O)N[C@H]1c1ccccc1
|
C45631920_decoy
|
MK14
|
Decoy
| 0
| -4.80284
| -5.26
| -1.77
| -3.03598
| 185,008
|
CC(C)c1ccc(CSc2nnc(SCc3nc4ccccc4c(=O)n3CC(N)=O)s2)cc1
|
C14678214_decoy
|
MK14
|
Decoy
| 0
| -6.48929
| -6.33
| -1.77
| -4.580064
| 186,136
|
Cc1nc(C(C)(C)C)sc1[C@H](C)[NH2+]C1CCC(O)CC1
|
C37201956_decoy
|
MK14
|
Decoy
| 0
| -7.88996
| -4.33
| -1.33
| -3.408637
| 159,883
|
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(O)c(OCC)c2)sc2c1CC[C@H](C)C2
|
C48572536_decoy
|
MK14
|
Decoy
| 0
| -8.3619
| -6.63
| -3.19
| -5.622978
| 182,113
|
COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1ccsc1
|
C12600651_decoy
|
CXCR4
|
Decoy
| 0
| -9.03001
| -6.52
| -1.01
| -8.407361
| 84,405
|
N#CC1=C(N)Oc2cc(OC(=O)Cc3cccc4ccccc34)ccc2[C@H]1c1c(F)cccc1Cl
|
C38680467_decoy
|
MK14
|
Decoy
| 0
| -6.98573
| -6.21
| -3.36
| -3.782772
| 177,757
|
CCOc1cccc([C@@H]2c3cc4c(cc3C(=O)[C@H](Cl)[C@H]2C(=O)c2ccccc2O)OCO4)c1
|
C39486298_decoy
|
MK14
|
Decoy
| 0
| -6.62424
| -6.02
| -1.48
| -4.4467
| 185,913
|
COc1cc(/C=C(\C#N)c2nc([O-])c3cc(Br)ccc3n2)cc(OC)c1O
|
C25582419_decoy
|
MK14
|
Decoy
| 0
| -6.98276
| -5.49
| -4.58
| -3.294876
| 177,869
|
CCn1c(=O)c(C(=O)C[NH+](C)C2CCCCCC2)c(N)n(Cc2ccccc2)c1=O
|
C14705151_decoy
|
MK14
|
Decoy
| 0
| -8.11353
| -3.96
| -2.76
| -3.633345
| 176,385
|
CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)N/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
|
C30961549_decoy
|
MK14
|
Decoy
| 0
| -7.53242
| -5.71
| -2.75
| -3.947056
| 176,087
|
CCc1ccc(CC)c(S(=O)(=O)NCC[NH+]2CCN(S(=O)(=O)c3cc(CC)ccc3CC)CC2)c1
|
C26460491_decoy
|
MK14
|
Decoy
| 0
| -9.49314
| -1.49
| -5.06
| -3.180774
| 165,243
|
C[NH+]1CCC[NH+](CC(=O)N2C[C@H](c3ccc(Cl)cc3)[C@@H](c3csnn3)C2)CC1
|
C19589194_decoy
|
CXCR4
|
Decoy
| 0
| -9.62277
| -7.61
| -1.38
| -11.525772
| 84,894
|
N#CCCCOC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2
|
C21712620_decoy
|
MK14
|
Decoy
| 0
| -8.29514
| -5.7
| -1.12
| -5.405596
| 174,634
|
CC(C)(C(=O)N1CCO[C@@H](c2ccccc2F)C1)c1ccc2c(c1)OCCO2
|
C66689452_decoy
|
MK14
|
Decoy
| 0
| -7.06047
| -5.63
| -0.91
| -3.363303
| 191,420
|
CC[NH+](C)CC[NH2+]Cc1cc(Br)cc(Br)c1OC
|
C49938290_decoy
|
CXCR4
|
Decoy
| 0
| -8.91107
| -6.42
| -0.82
| -10.017777
| 85,256
|
CC[NH+](CC)CCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1
|
C40561057_decoy
|
MK14
|
Decoy
| 0
| -6.96917
| -4.92
| -3.43
| -3.578164
| 192,810
|
CN1C(SCc2ccccc2)=NN[C@H]1[C@@H]1CCC[NH+](C[C@@H]2C=c3ccccc3=[NH+]2)C1
|
C64103238_decoy
|
MK14
|
Decoy
| 0
| -7.70949
| -6.47
| -1.6
| -5.019652
| 162,116
|
Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C(=O)N[C@H]2CCS(=O)(=O)C2)CC[C@H](C)C3)c1
|
C39836334_decoy
|
MK14
|
Decoy
| 0
| -9.11224
| -6.51
| -5.03
| -5.132796
| 183,958
|
O=C(CCC1=c2ccccc2=[NH+]C1)N1C[C@@H]2C[C@H]1C(=O)N2c1ccccc1Cl
|
C64131738_decoy
|
CXCR4
|
Decoy
| 0
| -8.43968
| -9.64
| -0.5
| -8.396422
| 85,830
|
O=C(C[NH2+]Cc1ccc(OCC(F)(F)F)cc1)Nc1ccc(F)c(F)c1F
|
C65888555_decoy
|
MK14
|
Decoy
| 0
| -5.82018
| -5.01
| -3.42
| -3.120418
| 168,516
|
Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1[N+](=O)[O-]
|
C14086828_decoy
|
MK14
|
Decoy
| 0
| -4.80063
| -4.71
| -2.1
| -2.548427
| 161,284
|
CCc1ccc(-c2n[nH]c(N)c2-c2cc(F)cc(F)c2)s1
|
C43640148_decoy
|
MK14
|
Decoy
| 0
| -7.05334
| -4.25
| -0.36
| -3.055541
| 172,347
|
CCOCCOc1cccc2c1N[C@H](c1ccc3ccccc3c1)[C@@H]1CC=C[C@H]21
|
C14475483_decoy
|
MK14
|
Decoy
| 0
| -8.06843
| -4.03
| -0.79
| -3.595334
| 185,350
|
CC1=NN([C@@H]2Nc3ccccc3S2)C(=O)/C1=C(\C)NCCC1=c2ccccc2=[NH+][C@H]1C
|
C63097156_decoy1
|
MK14
|
Decoy
| 0
| -6.86385
| -5.65
| null | -3.29703
| 171,063
|
Cc1ccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@H]2Nc2ccc3c(c2)OCCO3)cc1C
|
C38966499_decoy
|
MK14
|
Decoy
| 0
| -6.067
| -6.61
| -4.65
| -3.272403
| 192,467
|
N#Cc1c(N)nc2c(c1-c1ccccc1)C(N)=Nc1ccccc1S2
|
C20094966_decoy
|
MK14
|
Decoy
| 0
| -5.08604
| -4.9
| -2.1
| -2.274711
| 171,202
|
C[C@@H]1CCCC[NH+]1CCCNc1cnn(-c2ccc(C(F)(F)F)cn2)c(=O)c1Cl
|
C09114403_decoy
|
MK14
|
Decoy
| 0
| -7.79493
| -5.09
| -2.3
| -4.086798
| 192,326
|
O=C1NC(=O)c2c1ccc1c2c2cc(O)ccc2n1CCCNc1ccccc1
|
CHEMBL483800_active
|
WEE1
|
Active
| 1
| -8.92467
| -10.64
| -0.6
| -12.097718
| 110,875
|
COC1=CC=C/C(=C2/C=CC(=O)C(CNC[C@@H](C)c3ccccc3)=C2)N1
|
C20363211_decoy
|
MK14
|
Decoy
| 0
| -5.76109
| -5.6
| -2.65
| -3.209123
| 165,815
|
COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1
|
C06280929_decoy
|
MK14
|
Decoy
| 0
| -6.82538
| -4.5
| -2.78
| -3.227252
| 173,994
|
Cc1[nH+]ccn1-c1ccc(NC(=O)[C@H]2CCC[NH+](C3CCSCC3)C2)cc1
|
C39542142_decoy
|
CXCR4
|
Decoy
| 0
| -9.81072
| -8.24
| -0.77
| -9.408337
| 85,512
|
Cc1cc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccc(C(C)(C)C)cc2)ccc1Cl
|
C38649815_decoy
|
MK14
|
Decoy
| 0
| -7.57456
| -7.29
| -3.91
| -4.719899
| 187,697
|
Cc1ccc(C(=O)Nc2ccccc2NC(=O)OCC2CCN(c3cc[nH+]cc3)CC2)cc1
|
C28526626_decoy
|
WEE1
|
Decoy
| 0
| -8.93068
| -9.73
| -2.35
| -8.799005
| 115,720
|
CSc1ccc(C[NH+](C)CC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1
|
C08066231_decoy
|
CXCR4
|
Decoy
| 0
| -9.14394
| -7.71
| -3.75
| -2.998995
| 84,089
|
C(#CC[NH+]1CCC(Cc2ccccc2)CC1)COCCOCc1ccccc1
|
C05076600_decoy
|
MK14
|
Decoy
| 0
| -8.35696
| -5.14
| -2.7
| -4.352554
| 161,099
|
CC(C)Oc1cccc([C@H]2[NH+]=NC(=S)N2/N=C/c2cc(Br)cc(Br)c2O)c1
|
C38966303_decoy
|
WEE1
|
Decoy
| 0
| -9.49729
| -9.55
| -1.14
| -9.737507
| 116,287
|
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