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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(O)c2c1[C@@H](C)C[C@H]2Nc1ccc(=O)n(C)c1
|
C37785276_decoy
|
MK14
|
Decoy
| 0
| -5.71618
| -4.67
| -1.75
| -2.566265
| 176,493
|
CCC[C@@H](C)NC(=O)[C@@H]1CN(C(=O)c2cc(Cl)ccc2F)CC12CC[NH2+]CC2
|
C39673742_decoy
|
MK14
|
Decoy
| 0
| -6.93966
| -4.54
| -2.6
| -3.42839
| 158,408
|
O=[P@@]1(Cc2ccccc2)N[NH+]2C[C@@H]3C=C(O)C(Cl)=C[C@@H]3C[C@@H]2CO1
|
C39466783_decoy
|
MK14
|
Decoy
| 0
| -8.25222
| -4.97
| -2.58
| -3.802367
| 161,992
|
O=S(=O)(Oc1ccccc1)c1cc(O)ccc1N1CC[NH2+][C@H](S(=O)(=O)Oc2ccccc2)C1
|
C39530499_decoy
|
MK14
|
Decoy
| 0
| -5.13866
| -5.46
| -1.36
| -2.919186
| 167,941
|
S=C(NCc1ccco1)NC[C@H]1C[C@H]2CC[NH+]1C[C@@H]2C[NH+]1CCN(c2ncccn2)CC1
|
C43527501_decoy
|
MK14
|
Decoy
| 0
| -8.53937
| -5.33
| -3.53
| -3.996749
| 163,543
|
CCCCCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2Cc2ccco2)cc1
|
C38705353_decoy
|
MK14
|
Decoy
| 0
| -6.41362
| -4.57
| -4.35
| -3.521352
| 186,962
|
Cc1cc(C)c2[nH]c(C(=O)NC[C@H]3CC(Cc4ccc(F)cc4)=NO3)c(C)c2c1
|
C12053650_decoy
|
MK14
|
Decoy
| 0
| -7.78573
| -5.91
| -0.93
| -3.976835
| 186,833
|
CCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1
|
C40527368_decoy
|
MK14
|
Decoy
| 0
| -5.88883
| -6.65
| -2.39
| -4.158556
| 186,960
|
Cc1nn(CCCOc2ccc(N)cc2)c(C)c1Cl
|
C50585859_decoy
|
CXCR4
|
Decoy
| 0
| -6.71904
| -7.2
| -0.78
| -5.908855
| 83,473
|
CC(=O)c1c(C)[nH]c(C(=O)Cn2cnc3scc(-c4ccc(C)c(C)c4)c3c2=O)c1C
|
C09550390_decoy
|
MK14
|
Decoy
| 0
| -6.3916
| -8.82
| -1.92
| -5.605488
| 174,730
|
CC1(C)CCc2c(cc(OCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c3c4c(c(=O)oc23)CCC4)O1
|
C09183772_decoy
|
MK14
|
Decoy
| 0
| -8.11626
| -5.96
| -1.23
| -5.069723
| 163,924
|
Cc1cc(C)c2c(c1)-c1cc(C)nn1[C@H](c1cccnc1)N2
|
C13132417_decoy
|
MK14
|
Decoy
| 0
| -5.63826
| -0.14
| -1.38
| -1.169377
| 163,719
|
COC(=O)c1c(N)sc(CCN2c3ccccc3C[C@H]2C)c1C
|
C19754844_decoy
|
MK14
|
Decoy
| 0
| -8.5955
| -7.35
| -1
| -7.553795
| 177,885
|
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(C)c2)N2C(/C=C(\[O-])NC[C@@H]3CCCO3)=CSC2=N1
|
C35704651_decoy
|
WEE1
|
Decoy
| 0
| -7.78779
| -5.17
| -1.12
| -5.999698
| 116,633
|
Cc1cn([C@H]2CC[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@H](O)C2)c(=O)[nH]c1=O
|
C09443390_decoy
|
MK14
|
Decoy
| 0
| -6.24494
| -5.36
| -3.57
| -3.36731
| 183,679
|
NN1C(SCC(=O)Nc2ccc(Cl)cc2C(F)(F)F)=NN[C@@H]1[C@@H]1N=NC2=C1CCC2
|
C39011806_decoy
|
MK14
|
Decoy
| 0
| -7.33069
| -5.84
| -4.26
| -4.11391
| 176,598
|
CCc1ccc([N-]S(=O)(=O)S(=O)(=O)C(C)C)c(N2CCN[C@@H](Br)C2)c1
|
C39481195_decoy
|
MK14
|
Decoy
| 0
| -8.69551
| -1.28
| -3.94
| -2.642156
| 179,055
|
Cc1ccccc1Cn1c(C(=O)[O-])c(C[NH2+][C@@H]2CCCC[C@@H]2C)c2ccccc21
|
C06803513_decoy
|
MK14
|
Decoy
| 0
| -5.3083
| -6.37
| -2.87
| -4.939583
| 169,314
|
Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2nc(C[NH+]3CCC(C)CC3)cs2)cc1
|
C22290953_decoy
|
MK14
|
Decoy
| 0
| -8.67644
| -5.92
| -4.88
| -5.138804
| 190,112
|
O=C(COc1ccc2c(c1)CCC2)NNC(=O)Cc1c[nH]c2ccccc12
|
C06543547_decoy
|
MK14
|
Decoy
| 0
| -8.34887
| -7.66
| -1.42
| -5.429175
| 189,074
|
CCOC(=O)c1c(NC(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)sc2c1CCC2
|
C40853748_decoy
|
MK14
|
Decoy
| 0
| -8.00374
| -6.01
| -1.34
| -4.339254
| 186,762
|
Cc1ccc(C(=O)COC(=O)[C@H](CC2=c3ccccc3=[NH+]C2)NC(=O)c2ccc(Br)cc2)cc1
|
C63732067_decoy
|
MK14
|
Decoy
| 0
| -6.75685
| -6.28
| -2.8
| -4.233803
| 167,321
|
CCCOC(=O)c1ccc(Oc2c(C)oc3c(C[NH+]4C[C@H](C)C[C@H](C)C4)c(O)ccc3c2=O)cc1
|
C41583987_decoy
|
MK14
|
Decoy
| 0
| -6.9715
| -7.24
| -1.88
| -3.962096
| 162,505
|
CCCCC(=O)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl
|
C15777227_decoy
|
MK14
|
Decoy
| 0
| -10.5072
| -5.64
| -4.18
| -6.479324
| 172,091
|
CCc1ccc([C@H](Cl)c2ccc3c(c2)oc(=O)n3C)s1
|
C51362776_decoy
|
MK14
|
Decoy
| 0
| -5.14293
| -4.05
| -1.28
| -2.211943
| 174,909
|
OCCCNc1ncnc2c1[C@H](c1ccccc1Cl)c1ccc(O)cc1O2
|
C44928703_decoy
|
MK14
|
Decoy
| 0
| -5.89327
| -4.58
| -2.84
| -2.968174
| 158,446
|
CNC(=O)C1CCC(NC(=O)N[C@@H](c2ccc(C(C)(C)C)cc2)C(C)C)CC1
|
C63329343_decoy
|
MK14
|
Decoy
| 0
| -8.09777
| -5.48
| -3.38
| -4.542558
| 186,371
|
CCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(O[C@@H](C)CC)cc2)cc1OC
|
C20884165_decoy
|
MK14
|
Decoy
| 0
| -7.05126
| -4.05
| -1.33
| -3.089593
| 180,884
|
C[C@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)NC1=C[C@@H]2N=CC=C2C=C1
|
C64435840_decoy
|
WEE1
|
Decoy
| 0
| -9.22277
| -7.39
| -2.28
| -6.177961
| 113,551
|
C[C@]1(C(=O)NC2CCCCCC2)Cn2c(cc3occc32)C(=O)N1CCc1ccc(Cl)cc1
|
C21526460_decoy
|
MK14
|
Decoy
| 0
| -7.53359
| -4.83
| -1.64
| -3.65053
| 184,548
|
COCCn1c([C@H](C)N(CCCCCC[NH3+])C(=O)c2cccc3ccccc23)nc2ccccc2c1=O
|
C35743802_decoy
|
MK14
|
Decoy
| 0
| -5.47413
| -4.03
| -4.31
| -3.122964
| 162,289
|
C#CCn1/c(=N\C(=O)c2cc(C)no2)sc2cc(C(C)C)ccc21
|
C12634464_decoy
|
MK14
|
Decoy
| 0
| -7.93275
| -5.83
| -0.76
| -3.72262
| 187,547
|
COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCC4=c5cc(C)ccc5=[NH+]C4)CC3)[nH]c2c1
|
C64518501_decoy
|
CXCR4
|
Decoy
| 0
| -9.44234
| -10.11
| -3.47
| -4.867651
| 84,335
|
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1cccc(OC(F)F)c1
|
C09254735_decoy
|
WEE1
|
Decoy
| 0
| -7.01585
| -9.39
| -2.18
| -11.505193
| 113,149
|
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)[C@@H]1COc2ccccc2C1
|
C12561014_decoy
|
WEE1
|
Decoy
| 0
| -9.81307
| -7.35
| -1.65
| -7.333042
| 113,523
|
N/C(=N\OC(=O)c1ccc(Cl)cc1Cl)c1cccc([N+](=O)[O-])c1
|
C04682051_decoy
|
MK14
|
Decoy
| 0
| -8.54154
| -5.18
| -2.8
| -4.562688
| 182,251
|
CC(C)CCNC(=O)NNS(=O)(=O)c1cccc(Br)c1
|
C49152063_decoy
|
MK14
|
Decoy
| 0
| -8.22439
| -4.56
| -2.19
| -4.133465
| 189,101
|
CCCN1CC2=C(C1=O)[C@H](c1cc(C)c(C)cc1C)NC(=O)N2C
|
C04422239_decoy
|
MK14
|
Decoy
| 0
| -5.5209
| -7.26
| -1.14
| -3.445914
| 167,876
|
O=C1N[C@]2(CCOc3ccccc32)C(=O)N1CC(=O)N1c2ccccc2SC[C@H]1c1ccccc1
|
C25062034_decoy
|
MK14
|
Decoy
| 0
| -6.47897
| -6.19
| -2.16
| -3.441544
| 168,193
|
COc1cccc(/C=C(\C#N)[C@H]2[NH+]=c3ccc(C)cc3=[NH+]2)c1OCc1ccc(Cl)cc1Cl
|
C39702827_decoy
|
MK14
|
Decoy
| 0
| -5.8514
| -5.32
| -2.41
| -3.112656
| 160,100
|
NS(=O)(=O)[C@H]1CC(C(=O)NC[C@H](C2=c3ccccc3=[NH+]C2)c2ccccc2Cl)=CS1
|
C63150024_decoy
|
MK14
|
Decoy
| 0
| -9.82911
| -5.97
| -4
| -5.568788
| 160,169
|
CC(C)(O)C#Cc1ccc(CN2CC[NH+](CCc3ccccc3)[C@H](CCO)C2)s1
|
C38149463_decoy
|
MK14
|
Decoy
| 0
| -10.693
| -4.16
| -2.03
| -5.311829
| 157,789
|
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1ccc2[nH]c3c(c2c1)CCCC3
|
C45257531_decoy
|
MK14
|
Decoy
| 0
| -8.19961
| -5
| -2.71
| -4.997025
| 187,307
|
Cc1cccc(C)c1OCC(=O)Oc1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1cccc(OCCC(C)C)c1
|
C38684672_decoy
|
MK14
|
Decoy
| 0
| -9.10656
| -5.62
| -1.07
| -5.380998
| 180,904
|
Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CC[NH+](C4CCCCC4)CC3)cc12
|
C20079488_decoy
|
MK14
|
Decoy
| 0
| -7.36288
| -6.05
| -2.29
| -3.62936
| 173,138
|
C[C@]1(O)N(CCC2[NH+]=c3ccccc3=[NH+]2)C(=O)O[C@@]1(C)Cc1ccccc1
|
C63515279_decoy
|
MK14
|
Decoy
| 0
| -6.20774
| -5.68
| -2.78
| -4.451623
| 160,955
|
CCN1C(=O)N[C@@H](c2ccc(C)cc2C)C2=C1CN([C@@H](Cc1ccccc1)C(=O)NC(C)C)C2=O
|
C34791765_decoy
|
MK14
|
Decoy
| 0
| -6.27827
| -5.49
| -2.92
| -3.489308
| 169,049
|
O=c1[nH]c(CN2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2sc3c(c12)CCCC3
|
C21486412_decoy
|
MK14
|
Decoy
| 0
| -8.40002
| -5.51
| -2.24
| -3.847929
| 189,199
|
N#Cc1nc(COc2ccc(Cl)cc2)oc1NC[C@@H](c1ccccc1Cl)[NH+]1CCCC1
|
C35671649_decoy
|
MK14
|
Decoy
| 0
| -8.9002
| -5.25
| -2.4
| -4.200524
| 160,043
|
COc1ccc([C@@H]2C3=C([O-])CC(C)(C)CC3=NC3=NC(SCc4cccc([N+](=O)[O-])c4)=NC(=O)[C@H]32)cc1
|
C63448041_decoy
|
WEE1
|
Decoy
| 0
| -9.77594
| -6.28
| -1.94
| -5.228671
| 111,899
|
Cc1c(N[C@@H]2CCc3c2[nH]c(=O)n(C2CCCCC2)c3=O)c(=O)n(-c2ccccc2)n1C
|
C35682707_decoy
|
MK14
|
Decoy
| 0
| -8.08471
| -5.79
| -0.19
| -3.778257
| 182,142
|
N#C[C@H](C(=O)CCn1ccc2ccccc21)c1nc(N)nc(Nc2ccccc2)n1
|
C49392872_decoy
|
MK14
|
Decoy
| 0
| -6.84717
| -6.11
| -1.64
| -4.159094
| 184,306
|
Cc1ccc(CN2C(=O)CN([C@@H]3CCCC[C@@H]3C)C(=O)[C@@H]2c2ccc(Cl)cc2)cc1
|
C04672015_decoy
|
MK14
|
Decoy
| 0
| -6.37274
| -5.07
| -2.29
| -3.130963
| 172,226
|
CC[C@H](SC1=NCCS1)C(=O)N1c2ccccc2Sc2ccccc21
|
C00707670_decoy
|
MK14
|
Decoy
| 0
| -4.67288
| -5.68
| -1.65
| -2.888947
| 173,926
|
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1Br
|
C06073561_decoy
|
MK14
|
Decoy
| 0
| -8.65078
| -7.37
| -2.71
| -9.65144
| 179,572
|
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1-c1ccncc1
|
C03343190_decoy
|
MK14
|
Decoy
| 0
| -9.55973
| -6.32
| -1.3
| -5.270943
| 163,472
|
O=C(NCCC(=O)N1CCN(c2cccc[nH+]2)CC1)c1ccc(-c2ccco2)[nH]c1=O
|
C60276104_decoy
|
MK14
|
Decoy
| 0
| -8.30463
| -7.06
| -3.71
| -4.43663
| 162,917
|
Cc1ccccc1[C@@H]1C(C#N)=C(N)N(c2cc([N+](=O)[O-])ccc2C)C2=C1C(=O)C[C@H](c1ccccc1)C2
|
C00695909_decoy
|
WEE1
|
Decoy
| 0
| -8.23045
| -5.29
| -1.74
| -5.136429
| 114,960
|
O=S(=O)(c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(O)cc1O)N2)N1CCc2ccccc21
|
C20681688_decoy
|
MK14
|
Decoy
| 0
| -9.22018
| -6.32
| -1.62
| -5.028048
| 177,239
|
CCCCOc1ccc([C@@H]2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2CCCC)cc1OCC
|
C39914378_decoy
|
MK14
|
Decoy
| 0
| -6.90119
| -4.38
| -1.57
| -3.523359
| 187,113
|
CC[NH+](CC)CCCC[NH2+]Cc1c[nH]nc1-c1ccc(Cl)cc1
|
C65934604_decoy
|
CXCR4
|
Decoy
| 0
| -8.46477
| -6.44
| -3.04
| -9.531314
| 84,031
|
O=C1NCc2nc(Sc3ccc(F)cc3F)c(N3CC4CC3CN4CC3CC3)cc2N1c1c(Cl)cccc1Cl
|
CHEMBL92648_active
|
MK14
|
Active
| 1
| -7.27964
| -5.31
| -0.63
| -3.625972
| 157,285
|
OCC[C@@H]1CN(Cc2cnn(-c3cccc(F)c3)c2)CC[NH+]1C1CCCCC1
|
C20455303_decoy
|
MK14
|
Decoy
| 0
| -9.49522
| -5.06
| -2.3
| -4.526727
| 160,631
|
COC(=O)c1c(NC(=O)COc2cc3oc(=O)c4c(c3cc2Cl)CCC4)sc2c1CC[C@@H](C)C2
|
C01973474_decoy
|
MK14
|
Decoy
| 0
| -10.2481
| -5.92
| -1.7
| -5.271003
| 184,723
|
Cc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)cc1
|
C14139305_decoy
|
MK14
|
Decoy
| 0
| -7.38408
| -5.19
| -1.11
| -4.040376
| 190,486
|
COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O
|
C12391447_decoy
|
MK14
|
Decoy
| 0
| -7.23826
| -4.94
| -0.59
| -3.626208
| 162,931
|
Cc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(Br)o2)c(C)c1
|
C02136068_decoy
|
MK14
|
Decoy
| 0
| -7.2845
| -6.28
| -3.38
| -4.058045
| 192,200
|
CCOC(=O)c1c(NC(=O)COC(=O)c2cc(Br)ccc2O)sc2c1CC[C@@H](C)C2
|
C03275161_decoy
|
MK14
|
Decoy
| 0
| -9.93244
| -5.03
| -3.93
| -5.433804
| 184,031
|
CC1=C(C(=O)OC(C)(C)C)[C@H](c2ccc(Cl)cc2)N2C(/C=C(\[O-])NC[C@H]3CCCO3)=CSC2=N1
|
C36061356_decoy
|
WEE1
|
Decoy
| 0
| -8.87767
| -4.97
| -3.53
| -5.083298
| 116,788
|
Cc1ccccc1NC(=O)NCCN(CCO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C)C(=O)Nc1ccccc1C
|
C35489157_decoy
|
WEE1
|
Decoy
| 0
| -8.81162
| -8.69
| -3.19
| -9.985776
| 113,738
|
CCN(CC)C(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4)ccc3n2C)cc1
|
C33277016_decoy
|
MK14
|
Decoy
| 0
| -8.92641
| -5.65
| -2.61
| -5.336907
| 184,804
|
CNS(=O)(=O)c1cccc([C@H](C)NC(=O)NCC[NH+]2C[C@H](C)C[C@@H](C)C2)c1
|
C67389776_decoy
|
MK14
|
Decoy
| 0
| -9.05528
| -4.77
| -3.59
| -4.262984
| 190,368
|
N#C[C@]1(Nc2ccccc2Br)CCSc2ccccc21
|
C37938494_decoy
|
MK14
|
Decoy
| 0
| -6.607
| -5.46
| -1.37
| -2.758609
| 171,091
|
O=C(Nc1ccc(N2CCN(C(=O)NC3CCCCC3)CC2)c(C(=O)N2CCCCC2)c1)c1cccs1
|
C35664859_decoy
|
WEE1
|
Decoy
| 0
| -9.85601
| -7.12
| -4.45
| -6.599476
| 111,927
|
CCCCN(Cc1ccccc1)C(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(Br)cc32)cc1
|
C23436911_decoy
|
MK14
|
Decoy
| 0
| -8.51933
| -2.21
| -3.75
| -3.260029
| 163,048
|
CC(C)C[NH+]1CCC(NC(=O)N2CCC[C@H](CCC(N)=O)C2)CC1
|
C66120811_decoy
|
CXCR4
|
Decoy
| 0
| -8.22369
| -6.48
| -2.91
| -6.962549
| 84,480
|
CCCN1C(=O)c2ccccc2[C@]1(O)[C@H](Cc1ccccc1)c1ccccc1
|
C39930333_decoy
|
MK14
|
Decoy
| 0
| -4.83119
| -4.87
| -2.88
| -2.982361
| 185,309
|
CCOc1ccc([C@@H]2N=C(O)c3c(sc4c3CC[NH+](C(C)C)C4)N2)cc1OC
|
C04555318_decoy
|
MK14
|
Decoy
| 0
| -8.98883
| -4.93
| -1.97
| -3.812436
| 192,472
|
CS[P@]1(=O)N[NH+]2C[C@@H]3C=C(c4ccccc4O)C(S(=O)(=O)Oc4ccccc4)=C[C@@H]3C[C@@H]2CO1
|
C39468675_decoy
|
MK14
|
Decoy
| 0
| -8.50914
| -5.13
| -4.58
| -3.596895
| 179,946
|
COC(=O)c1ccc(-c2ccc(C[NH2+]CC[NH2+]CCO)o2)cc1
|
C38245881_decoy
|
CXCR4
|
Decoy
| 0
| -8.32702
| -7.09
| -1.72
| -4.072132
| 85,351
|
CSc1nc(C)c(CCC(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)[nH]1
|
C54562784_decoy
|
MK14
|
Decoy
| 0
| -8.07972
| -5.23
| -3.87
| -3.904647
| 169,607
|
CCc1ccc2c(c1)[C@]1(C(=O)N2)[NH+]2CCC[C@@H]2[C@@H](C(=O)c2ccccc2Cl)[C@]12C(=O)Nc1ccccc12
|
C35876679_decoy
|
MK14
|
Decoy
| 0
| -6.28947
| -5.44
| -1.82
| -2.974894
| 159,291
|
Cc1cc(F)ccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3[nH]c(-c4ccccc4)nc3c2)C1
|
C09406911_decoy
|
WEE1
|
Decoy
| 0
| -9.80288
| -11.2
| -3.36
| -11.374097
| 115,866
|
O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)N[C@H](c1ccc2c(c1)OCCO2)C1CC1
|
C59849568_decoy
|
MK14
|
Decoy
| 0
| -8.14045
| -5.09
| -2.38
| -3.755503
| 176,153
|
CCOc1ccc2nc(N(CC[NH+](CC)CC)C(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1
|
C36642298_decoy
|
MK14
|
Decoy
| 0
| -6.42683
| -4.88
| -4.18
| -3.638082
| 181,400
|
CCOc1ccc([C@@](O)(CCC(C)C)[C@@H](C[NH+]2CCCCCC2)Oc2ccc(Cl)cc2Cl)cc1
|
C27238087_decoy
|
MK14
|
Decoy
| 0
| -8.17382
| -4.58
| -3.93
| -3.817329
| 175,843
|
CC1=C[C@H]2/C=C(\C)CC[C@H](O)[C@H](O)/C=C/C(=O)O[C@]23C(=O)N[C@H](CC(C)C)[C@@H]3[C@@H]1C
|
C14857367_decoy
|
MK14
|
Decoy
| 0
| -6.51401
| -4.92
| -4
| -2.526148
| 165,432
|
C=CCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12
|
C02392479_decoy
|
MK14
|
Decoy
| 0
| -6.7184
| -5.56
| -1.16
| -3.485417
| 176,622
|
C=CCN1C(=O)c2ccccc2N[C@]1(C)c1ccc(Cl)cc1
|
C66131441_decoy
|
MK14
|
Decoy
| 0
| -7.19283
| -5.34
| -1.54
| -3.474419
| 158,771
|
CCC[C@@H](c1nnnn1C1CCCC1)[NH+](CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
|
C13499666_decoy
|
MK14
|
Decoy
| 0
| -6.64537
| -5.94
| -2.2
| -3.766636
| 175,777
|
CC(C)Cn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CC1(O)CCCCC1)C2
|
C14743443_decoy
|
MK14
|
Decoy
| 0
| -7.34718
| -5.25
| -2.36
| -3.665091
| 176,386
|
Cc1c2c(cc3c1oc(=O)c1ccccc13)C[NH+](CCc1ccc(Cl)cc1Cl)CO2
|
C02122125_decoy
|
MK14
|
Decoy
| 0
| -9.84618
| -6.16
| -1.13
| -4.267798
| 172,376
|
Cc1cccc2c1NC(=O)/C2=N\NC(=O)[C@H](C)n1cnc2sc3c(c2c1=O)CC[C@H](C)C3
|
C06166504_decoy
|
MK14
|
Decoy
| 0
| -7.0445
| -6.38
| -1.04
| -3.47824
| 163,012
|
C[C@@]12CCCC[C@H]1CC[C@@H]1[C@H]3CC[C@](O)(C/[NH+]=C/c4cc(Cl)cc(Cl)c4O)[C@]3(C)CC[C@@H]12
|
C43741004_decoy
|
MK14
|
Decoy
| 0
| -8.21061
| -5.31
| -2.6
| -3.327504
| 191,808
|
CC(C)Sc1nnc(N2C(N)=C(C#N)[C@H](c3ccc(C(C)(C)C)s3)C3=C2CCCC3=O)s1
|
C12401682_decoy
|
WEE1
|
Decoy
| 0
| -9.35527
| -4.6
| -3.02
| -5.125232
| 115,215
|
COc1ccc(-c2[nH]nc3c2[C@@H](c2cc(OC)c(O)c(OC)c2)N(CCCn2cc[nH+]c2)C3=O)cc1
|
C40344463_decoy
|
MK14
|
Decoy
| 0
| -6.25738
| -5.14
| -0.72
| -3.495529
| 163,262
|
NC(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H]1CCC[NH+]1CC1CCCCC1
|
C67332343_decoy
|
MK14
|
Decoy
| 0
| -7.51527
| -3.84
| -3.12
| -4.444977
| 183,669
|
CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2cccnc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1
|
C19770168_decoy
|
MK14
|
Decoy
| 0
| -9.31821
| -7.05
| -2.13
| -5.503838
| 179,292
|
CC[NH+](CC)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ccccc3N2C(C)=O)cc1
|
C00867321_decoy
|
MK14
|
Decoy
| 0
| -6.22355
| -4.33
| -0.76
| -3.076417
| 163,071
|
COc1ccc(O[C@@H](C)CNC(=O)[C@@H]2CN(C(=O)c3cc(C)oc3C(F)(F)F)CC23CC[NH2+]CC3)cc1
|
C39665799_decoy
|
WEE1
|
Decoy
| 0
| -9.29369
| -8.85
| -2.28
| -10.557735
| 111,278
|
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