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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CSc1ccccc1NC(=O)C[NH+](C)CCC(=O)Nc1ccccc1[N+](=O)[O-]
|
C31040444_decoy
|
MK14
|
Decoy
| 0
| -7.38312
| -5.45
| -2.42
| -4.567184
| 183,511
|
Cc1cc(O)oc2c/c(=[NH+]\C(=O)/C=C/c3ccc(N4CCCS4(=O)=O)cc3)ccc1-2
|
C45866158_decoy
|
MK14
|
Decoy
| 0
| -7.02197
| -6.27
| -1.55
| -3.972704
| 161,204
|
Cc1cccc(C)c1NC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C)CC1
|
C34933642_decoy
|
MK14
|
Decoy
| 0
| -6.29565
| -4.91
| -3.57
| -3.337121
| 169,351
|
CCC[C@@]1(C2CCN(C(=O)C(=O)c3ccccc3)CC2)NC(=O)N(CC[C@H]2CCC[NH+]2C)C1=O
|
C15070430_decoy
|
MK14
|
Decoy
| 0
| -5.67416
| -5.37
| -2.76
| -3.376244
| 183,141
|
NS(=O)(=O)c1ccc(/[NH+]=c2\oc3ccccc3cc2C(=O)Nc2ccccc2Br)cc1
|
C59170581_decoy
|
MK14
|
Decoy
| 0
| -7.12491
| -5.05
| -4.47
| -3.764836
| 159,309
|
CC[C@H](C)NC(=O)NC(=O)CSc1nc2cc(C(=O)[O-])ccc2c(=O)n1-c1ccc(F)cc1
|
C13265990_decoy
|
WEE1
|
Decoy
| 0
| -8.45527
| -9.02
| -3.05
| -9.769993
| 112,867
|
COc1ccc(N2CC[NH+](CCNS(=O)(=O)c3ccc(Cl)s3)CC2)cc1
|
C11900589_decoy
|
CXCR4
|
Decoy
| 0
| -10.0048
| -8.15
| -1.18
| -7.225254
| 84,094
|
Cc1c(N)cccc1S(=O)(=O)N[C@@H]1CCCc2sccc21
|
C61360370_decoy
|
WEE1
|
Decoy
| 0
| -9.20381
| -5.08
| -0.9
| -5.511313
| 112,795
|
Cc1cc(=O)oc2c(C[NH+]3C[C@@H](C)C[C@H](C)C3)c(O)c(CCC(=O)OC(C)C)cc12
|
C41583877_decoy
|
MK14
|
Decoy
| 0
| -8.65082
| -5.61
| -3.82
| -4.499924
| 187,812
|
C[C@@H](NC(=O)CN1C(=O)N[C@](C)(c2ccc(F)c(F)c2)C1=O)c1cccc2ccccc12
|
C16464328_decoy
|
MK14
|
Decoy
| 0
| -4.54066
| -6.36
| -1.99
| -3.092354
| 177,089
|
COc1cc(CCNC(=O)[C@H]2CN(C(=O)[C@H](Oc3ccccc3)C(C)C)CC23CC[NH2+]CC3)cc(OC)c1
|
C39653153_decoy
|
MK14
|
Decoy
| 0
| -9.05698
| -6.23
| -4.24
| -4.77553
| 167,944
|
CCc1c(C)sc2nc(SCC(=O)Nc3ccc(C)cc3)nc(N3CC[NH+](CC(C)C)CC3)c12
|
C34762809_decoy
|
MK14
|
Decoy
| 0
| -9.24097
| -5.5
| -4.09
| -4.192317
| 175,690
|
COc1ccc(NC(=O)CSC2=NN[C@H](CC3=c4ccccc4=[NH+]C3)N2Cc2ccccc2)cc1
|
C63323716_decoy
|
WEE1
|
Decoy
| 0
| -8.84976
| -9.35
| -2.07
| -11.838529
| 113,948
|
Cc1cc(C(=O)Nc2ccccc2C(C)C)c2nc3n(c2n1)CCCCC3
|
C39553626_decoy
|
MK14
|
Decoy
| 0
| -8.58437
| -6.5
| -1.46
| -4.362504
| 188,705
|
Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H](C(=O)c2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]2CSC[NH+]21
|
C09088073_decoy
|
MK14
|
Decoy
| 0
| -6.52363
| -4.89
| -4.1
| -3.800527
| 172,628
|
CC[NH+]1CCN(c2ccc(NC(=O)N3CC[NH+](CC4CC4)CC3)c(C)c2)CC1
|
C47373768_decoy
|
CXCR4
|
Decoy
| 0
| -8.23635
| -5.56
| -2.14
| -3.029173
| 85,514
|
COc1ccc(C(=O)NNC(=O)COc2c(C)cc(Br)cc2C)cc1Br
|
C12490061_decoy
|
WEE1
|
Decoy
| 0
| -9.21716
| -8.57
| -2.99
| -7.796168
| 115,216
|
Cc1ccc(OC[C@@H](O)C[NH2+]C[C@H]2CC[NH+](C)C2)c(Br)c1
|
C37894263_decoy
|
CXCR4
|
Decoy
| 0
| -9.06921
| -7.04
| -1.86
| -8.207025
| 85,048
|
CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccc(Cl)cc1
|
C04724384_decoy
|
MK14
|
Decoy
| 0
| -8.51823
| -4.47
| -2.84
| -4.270236
| 188,126
|
Cc1ccc(-n2c(SCC(=O)NC(N)=O)nc3ccccc3c2=O)cc1C
|
C03572484_decoy
|
MK14
|
Decoy
| 0
| -5.27154
| -5.77
| -2.58
| -3.251339
| 166,481
|
Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccs3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)c(C)c1
|
C08934253_decoy
|
MK14
|
Decoy
| 0
| -7.62905
| -5.2
| -1.45
| -3.283932
| 172,279
|
CCOCCn1/c(=N/C(=O)CCCSc2ccc(F)cc2)sc2cc(S(N)(=O)=O)ccc21
|
C12629603_decoy
|
MK14
|
Decoy
| 0
| -9.32786
| -4.72
| -3.63
| -4.215736
| 180,038
|
OCCC#Cc1csc(COc2c(Cl)cccc2Cl)c1
|
C43699358_decoy
|
MK14
|
Decoy
| 0
| -9.30225
| -4.4
| -1.13
| -3.71881
| 171,108
|
Cc1cccc2oc3c/c(=[NH+]\CCC[NH+]4CCC[C@H](C)C4)c4c(O)c5ccccc5c(O)c4c-3nc12
|
C20263440_decoy
|
MK14
|
Decoy
| 0
| -8.6938
| -6.86
| -4.04
| -4.64381
| 189,376
|
O=C1O[C@@H](NC[C@H](c2ccc(Br)cc2)c2c[nH]c3ccccc23)c2ccccc21
|
C47136594_decoy
|
MK14
|
Decoy
| 0
| -6.5068
| -5.08
| -0.77
| -3.436035
| 169,214
|
COc1ccc(/N=C2\S/C(=C\c3cc(C)c(O)c(C)c3)C(=O)N2CCc2c[nH]c3ccccc23)cc1
|
C10128233_decoy
|
MK14
|
Decoy
| 0
| -8.12207
| -7.28
| -3.38
| -5.234503
| 180,576
|
COc1ccc([C@@H](C[NH2+]C[C@H](O)c2ccccc2)C2=c3ccccc3=[NH+]C2)cc1
|
C63801442_decoy
|
MK14
|
Decoy
| 0
| -5.57169
| -6.18
| -1.61
| -3.165689
| 157,864
|
O=C(CCc1ncc(-c2ccc(Cl)cc2)o1)NC[C@@H](c1ccccc1Cl)[NH+]1CCCCCC1
|
C41022170_decoy
|
MK14
|
Decoy
| 0
| -8.52481
| -5.64
| -2.56
| -4.369807
| 175,706
|
COc1cc(C(=O)N2C[C@H](C(=O)NCCc3cc(C)ccc3C)C3(CC[NH2+]CC3)C2)cc(OC)c1OC
|
C39676951_decoy
|
WEE1
|
Decoy
| 0
| -7.95605
| -8.97
| -2.62
| -7.949075
| 111,289
|
O=C(C[NH2+]CCc1c[nH]c2ccccc12)Nc1c2c(nc3ccccc13)CCC2
|
C02468787_decoy
|
MK14
|
Decoy
| 0
| -6.55794
| -6.37
| -2.96
| -4.491318
| 166,972
|
CC[NH+](CCOc1cccc(Br)c1)C[C@@H](C)/C(N)=N/O
|
C42445269_decoy
|
CXCR4
|
Decoy
| 0
| -7.34488
| -7.03
| -1.75
| -7.295281
| 84,350
|
CC1=NN([C@H]2Nc3ccccc3S2)C(=O)/C1=C(\C)NCCC1=c2cc(Cl)ccc2=[NH+]C1
|
C63491191_decoy
|
MK14
|
Decoy
| 0
| -8.22746
| -5.79
| -1.91
| -4.98794
| 192,314
|
C1=NN(C2CCCCC2)[C@H]2N[C@@H](c3ccccc3Cn3cccn3)N=C12
|
C63868635_decoy
|
MK14
|
Decoy
| 0
| -6.21011
| -5.46
| -1.21
| -3.051357
| 188,412
|
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
|
C16044445_decoy
|
MK14
|
Decoy
| 0
| -8.48539
| -4.64
| -2.66
| -3.920082
| 190,636
|
Cc1nc(C)c2c(C)c(C(=O)NNC(=O)[C@@H]3COc4ccccc4O3)sc2n1
|
C25596978_decoy
|
WEE1
|
Decoy
| 0
| -9.30901
| -9.69
| -1.01
| -14.421067
| 112,419
|
Cc1ccc(C)c(CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)c1
|
C36663472_decoy
|
MK14
|
Decoy
| 0
| -6.41136
| -4.87
| -0.96
| -2.968381
| 171,699
|
Cc1ccc(NC(=S)/N=C(/NCc2ccc(F)cc2)Nc2nc(C)cc(C)n2)c(Cl)c1
|
C14156873_decoy
|
MK14
|
Decoy
| 0
| -5.33258
| -5.21
| -1.53
| -3.112395
| 168,853
|
[NH3+][C@H](Cc1ccccc1[N+](=O)[O-])c1cccc(Br)c1
|
C38128272_decoy
|
MK14
|
Decoy
| 0
| -4.33345
| -6.84
| -1.15
| -3.203579
| 158,793
|
O=C(/C=C/c1cccc(Br)c1)NNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1
|
C14907932_decoy
|
WEE1
|
Decoy
| 0
| -8.82146
| -9.65
| -2.18
| -9.089192
| 113,317
|
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2Cl)C1=O
|
C09092817_decoy
|
MK14
|
Decoy
| 0
| -9.00005
| -5.71
| -2.01
| -4.028267
| 162,972
|
C[C@H]1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc(Cl)c3)[C@@H]2C1
|
C15134489_decoy
|
MK14
|
Decoy
| 0
| -6.0181
| -5.54
| 0.01
| -2.22324
| 187,491
|
O=C1/C(=C/c2ccccc2)CCC[C@@H]1[C@]1(O)C(=O)Nc2ccccc21
|
C55175160_decoy
|
MK14
|
Decoy
| 0
| -7.64874
| -5.26
| -1.57
| -3.410854
| 159,062
|
CC(=O)N1CCN(c2[nH+]cccc2C[NH2+]C[C@H](C)CCC=C(C)C)CC1
|
C12478585_decoy
|
CXCR4
|
Decoy
| 0
| -8.56947
| -7.73
| -1.6
| -8.181009
| 85,190
|
CC(C)(C)N1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
|
C05371492_decoy
|
MK14
|
Decoy
| 0
| -8.56918
| -4.63
| -0.6
| -3.991978
| 170,084
|
N#Cc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)cc1
|
C05130177_decoy
|
MK14
|
Decoy
| 0
| -7.34184
| -4.61
| -2.52
| -3.148585
| 188,483
|
Cc1ccc2cc3c([nH+]c2c1)N(c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1)CC3
|
C39881451_decoy
|
WEE1
|
Decoy
| 0
| -8.00328
| -10.62
| -2.13
| -7.380343
| 116,881
|
O=C(Nc1cccs1)Nc1nnc(SCC(=O)N2CCCc3ccccc32)s1
|
C35590110_decoy
|
MK14
|
Decoy
| 0
| -7.89673
| -7.02
| -2.13
| -5.617848
| 174,001
|
CCN(CC)c1ccc([C@H]2Nc3ccc(S(=O)(=O)NCc4ccccc4)cc3[C@H]3C=CC[C@@H]32)cc1
|
C14461756_decoy
|
MK14
|
Decoy
| 0
| -9.69876
| -5.98
| -0.77
| -4.977863
| 177,732
|
N#CC1(c2ccc(NC(=S)NC(=O)/C=C/c3ccccc3)cc2)CCCC1
|
C30829189_decoy
|
MK14
|
Decoy
| 0
| -8.77571
| -5.94
| -2.43
| -5.456172
| 178,895
|
NS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2cc(F)cc(F)c2)c1
|
C22411091_decoy
|
WEE1
|
Decoy
| 0
| -7.66829
| -8.87
| -0.73
| -7.797665
| 112,508
|
O=C(NCCC1=c2ccccc2=[NH+]C1)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1
|
C63227190_decoy
|
MK14
|
Decoy
| 0
| -8.28046
| -5.39
| -3.38
| -3.961109
| 160,658
|
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c[nH+]c1N1CCC([NH+]2CCCCC2)CC1
|
C35397563_decoy
|
WEE1
|
Decoy
| 0
| -8.50262
| -8.65
| -2.08
| -6.90914
| 114,152
|
CCCC[NH+](C)[C@H](C[NH3+])c1ccc(OC)c(Br)c1
|
C32071445_decoy
|
CXCR4
|
Decoy
| 0
| -8.53129
| -6.45
| -0.7
| -8.673151
| 83,135
|
C[NH+]1CCN(CCNC(=O)[C@H]2[NH+]=c3ccccc3=C2Sc2ccc(Cl)cc2)CC1
|
C63530458_decoy
|
MK14
|
Decoy
| 0
| -8.6636
| -4.96
| -2.18
| -3.509089
| 168,149
|
COc1ccc2c(c1OC)C(=O)O[C@@H]2Nc1c(C)cccc1O
|
C05375271_decoy
|
MK14
|
Decoy
| 0
| -7.53367
| -7.8
| -1.1
| -7.488032
| 193,576
|
CCCC1=C2[C@H](c3ccc(OCc4ccc(Cl)cc4)cc3)C(C#N)=C(N)O[C@H]2N=N1
|
C38612876_decoy
|
MK14
|
Decoy
| 0
| -6.20564
| -5.76
| -0.02
| -3.412921
| 168,956
|
Cc1ccc2c(c1)[C@@]1(N[C@H](Cc3c[nH]c4ccccc34)[C@@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]31)C(=O)N2
|
C15972856_decoy
|
WEE1
|
Decoy
| 0
| -8.09216
| -7.09
| -1.18
| -4.903256
| 111,342
|
C[C@H]1CCN(c2ccc(S(N)(=O)=O)cc2N)[C@H](C)C1
|
C51730211_decoy
|
WEE1
|
Decoy
| 0
| -8.41544
| -8
| -1.75
| -8.79219
| 115,588
|
CCc1n[nH]c2c1[C@H](c1cc(Cl)cc(Cl)c1OC)C(C#N)=C(N)O2
|
C04997683_decoy
|
MK14
|
Decoy
| 0
| -5.13278
| -4.98
| -1.94
| -2.620861
| 160,478
|
COc1cc([C@H](C(=O)NC(C)(C)C)N(Cc2ccco2)C(=O)[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)ccc1O
|
C36495520_decoy
|
MK14
|
Decoy
| 0
| -5.96933
| -4.42
| -4.86
| -3.159809
| 184,054
|
Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Br)N[C@H](c1cccs1)C[C@H]2C(F)(F)F
|
C13124514_decoy
|
MK14
|
Decoy
| 0
| -7.16765
| -4.84
| -1.86
| -3.444147
| 189,214
|
CC[C@@](C)(O)CNc1ncnc2sc3c(c12)CCCC3
|
C60349531_decoy
|
MK14
|
Decoy
| 0
| -6.89674
| -4.54
| -1.13
| -2.993443
| 184,164
|
CC[C@@H](C)[C@H](NC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(=O)N[C@H](CO)C(C)C
|
C44594709_decoy
|
MK14
|
Decoy
| 0
| -8.20305
| -5.03
| -2.99
| -5.021059
| 159,557
|
CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1
|
C21722396_decoy
|
MK14
|
Decoy
| 0
| -5.13054
| -4.8
| -0.83
| -2.768391
| 159,750
|
CC[C@@H](C)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1
|
C08831265_decoy
|
MK14
|
Decoy
| 0
| -9.31958
| -1.52
| -2.36
| -4.036156
| 177,931
|
COc1cc([C@H](C(=O)NCS(=O)(=O)c2ccc(C)cc2)N(C(=O)c2ccco2)C(C)(C)C)ccc1O
|
C36585056_decoy
|
MK14
|
Decoy
| 0
| -5.02199
| -6.07
| -4.16
| -4.354519
| 164,049
|
CCc1ccc(-c2csc(NC(=O)CN3C(=O)N[C@@](C)(c4ccc(F)cc4)C3=O)n2)cc1
|
C14857020_decoy
|
WEE1
|
Decoy
| 0
| -8.59736
| -8.26
| -1.66
| -9.659178
| 110,973
|
COc1cc(S(=O)(=O)NCCC2=c3cc(Br)ccc3=[NH+][C@H]2C)c(OC)cc1Cl
|
C63515515_decoy
|
MK14
|
Decoy
| 0
| -6.68708
| -4.79
| -4.48
| -3.243012
| 191,864
|
COc1cc(OC)c(OC)cc1/C=[NH+]\CC1(c2ccccc2)CCCC1
|
C13155015_decoy
|
MK14
|
Decoy
| 0
| -5.69733
| -5.35
| -2.26
| -3.93652
| 161,065
|
CC(C)[C@H](C#N)C(=O)Nc1c(Cl)cc(Br)cc1Cl
|
C44814425_decoy
|
MK14
|
Decoy
| 0
| -7.6689
| -6.41
| -0.26
| -7.412895
| 158,013
|
C1=C(c2ccccc2)N=N[C@@H]1[C@@H]1NN[C@H]2SC(C[C@@H]3COc4ccccc4O3)=NN21
|
C38743174_decoy
|
MK14
|
Decoy
| 0
| -8.05008
| -8.17
| -1.62
| -5.669589
| 182,146
|
CC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccc(Br)cc2)nc2cc3ccccc3cc12
|
C38200830_decoy
|
MK14
|
Decoy
| 0
| -10.3888
| -4.67
| -1.71
| -4.883361
| 175,803
|
O=C1Nc2cc(Cl)ccc2[C@@H]1[NH2+][C@@H]1CCN2CCCC[C@H]12
|
C42072303_decoy
|
MK14
|
Decoy
| 0
| -6.22427
| -4.78
| 0.36
| -2.662966
| 158,798
|
C[C@@H](/C(=N/Nc1ccccc1)c1ccc(O)cc1)[C@@H]1C(=O)Oc2ccccc21
|
C16958049_decoy
|
MK14
|
Decoy
| 0
| -5.36606
| -4.72
| -1.49
| -2.951654
| 186,438
|
COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)N1CCN(C)CC1
|
C12652046_decoy
|
MK14
|
Decoy
| 0
| -6.33879
| -5.22
| -3.21
| -3.12899
| 168,185
|
CC1(C)CC(=O)C=C(Nc2ccc([N+](=O)[O-])cc2Br)C1
|
C05174319_decoy
|
MK14
|
Decoy
| 0
| -7.34975
| -4.83
| -0.69
| -3.212862
| 177,477
|
O=C(COc1ccc(I)cc1)N/N=C/c1cccc(Cl)c1
|
C01444179_decoy
|
MK14
|
Decoy
| 0
| -8.16011
| -5.47
| -1.04
| -4.151386
| 185,535
|
Cc1c(C)c(C)c(S(=O)(=O)N2CCN(C(=O)C3CCC3)CC2)c(C)c1C
|
C07671661_decoy
|
MK14
|
Decoy
| 0
| -5.67242
| -4.8
| -5.15
| -2.746836
| 192,075
|
C[C@H]1CCc2c(sc(NC(=O)CSc3nc(-c4ccccc4)cc(C(F)(F)F)n3)c2C#N)C1
|
C02074535_decoy
|
MK14
|
Decoy
| 0
| -8.03421
| -5.98
| -2.75
| -4.288359
| 172,976
|
COc1cccc([C@H](CNS(=O)(=O)c2ccc3c(c2)CC(=O)N3)C2=c3ccccc3=[NH+]C2)c1OC
|
C63135204_decoy
|
MK14
|
Decoy
| 0
| -5.75588
| -5.73
| -3.72
| -3.657329
| 182,564
|
Cc1cc(NC(=O)COC(=O)CCCC2=c3ccccc3=[NH+]C2)ccc1Br
|
C63256763_decoy
|
MK14
|
Decoy
| 0
| -7.97859
| -5.25
| -1.3
| -4.749116
| 188,863
|
Cc1cc(C)c(C(=O)CSc2nnc(C3CCCCC3)n2N)cc1C
|
C02639948_decoy
|
MK14
|
Decoy
| 0
| -7.74216
| -5.57
| -0.62
| -5.74615
| 178,829
|
CCOc1ccccc1/C=N/NC(=O)c1n[nH]c(=O)c2ccccc12
|
C06648326_decoy
|
MK14
|
Decoy
| 0
| -7.8023
| -6.71
| -1.74
| -4.162941
| 182,279
|
CC(C)=CCC[C@@]1(C)OC(=O)N(CCC2=c3ccccc3=[NH+][C@@H]2C)[C@]1(C)O
|
C63515173_decoy
|
MK14
|
Decoy
| 0
| -7.61131
| -7.63
| -1.9
| -7.137954
| 164,611
|
CN(C(=O)c1c(Cl)nc2sccn12)c1nc2ccccc2s1
|
C12822196_decoy
|
MK14
|
Decoy
| 0
| -8.34243
| -4.08
| -0.75
| -3.331344
| 188,433
|
C[C@H]([NH3+])[C@@H](c1ccc(Br)s1)N1CC[NH+](CC2CC2)CC1
|
C43261930_decoy
|
CXCR4
|
Decoy
| 0
| -8.92642
| -6.1
| -0.94
| -7.291193
| 85,059
|
CC[NH2+][C@@H](C[NH3+])c1cc(Br)c2c(c1)OCCCO2
|
C50270288_decoy
|
CXCR4
|
Decoy
| 0
| -9.29953
| -7.59
| -0.06
| -11.409615
| 85,368
|
O=C(Cc1cccc(O)c1)NCC1(c2cccc(Cl)c2)CCOCC1
|
C60358780_decoy
|
MK14
|
Decoy
| 0
| -8.16569
| -5.61
| -1.69
| -4.17104
| 177,911
|
CCN1C(=O)/C(=C/c2cc(Br)c(O)c(OC)c2)SC1=Nc1ccc(C(=O)[O-])cc1
|
C09296035_decoy
|
MK14
|
Decoy
| 0
| -7.77382
| -5.52
| -3.9
| -4.52397
| 160,373
|
O=C(COc1ccccc1)Nc1c(C(=O)N2CCCCCC2)oc2ccccc12
|
C09265669_decoy
|
MK14
|
Decoy
| 0
| -5.85506
| -5.26
| -2.27
| -3.11238
| 190,782
|
Cn1nc(-c2ccc(Br)o2)c(-c2ccc(F)cc2)c1N
|
C37351700_decoy
|
WEE1
|
Decoy
| 0
| -7.26377
| -8.23
| -0.44
| -8.823536
| 114,672
|
Cc1[nH]c2ccccc2c1C(=O)C(=O)N[C@H]1C[C@H](C)CC(C)(C)C1
|
C04163521_decoy
|
MK14
|
Decoy
| 0
| -7.87852
| -5.22
| -1.35
| -4.354239
| 184,172
|
Cc1ccc(-c2nc(CN3C(=O)N[C@@](C)(c4ccc(C(C)C)cc4)C3=O)cs2)o1
|
C59010269_decoy
|
MK14
|
Decoy
| 0
| -6.23334
| -7.34
| -3.05
| -4.055814
| 189,961
|
CC(=O)NCc1ccc(C(=O)NNC(=O)c2cc3c(s2)CCCCC3)s1
|
C67131009_decoy
|
MK14
|
Decoy
| 0
| -8.65534
| -5.01
| -3.55
| -4.336368
| 158,470
|
COc1ccc(Br)c(C(=O)N2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3C)C3(CC[NH2+]CC3)C2)c1
|
C39636005_decoy
|
MK14
|
Decoy
| 0
| -7.16423
| -5.06
| -2.07
| -3.575529
| 161,736
|
CC(C)(C)c1ccc([C@H](CNC(=O)c2cc(=O)c3cc(Br)ccc3o2)[NH+]2CCCC2)cc1
|
C28290106_decoy
|
MK14
|
Decoy
| 0
| -8.68728
| -5.63
| -2.67
| -4.049395
| 175,685
|
C[C@@H]1CCC[C@H](Oc2nc3ccccc3cc2CO)C1
|
C20517474_decoy
|
MK14
|
Decoy
| 0
| -4.70582
| -5.29
| -0.67
| -3.353268
| 185,780
|
COc1c(Br)cc(Cl)cc1[C@@H](O)CC(C)(C)C
|
C40241950_decoy
|
MK14
|
Decoy
| 0
| -7.06376
| -3.8
| -1.94
| -3.807099
| 171,098
|
O=C(Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12)c1cc(-c2cc(Cl)ccc2O)n[nH]1
|
C08845182_decoy
|
MK14
|
Decoy
| 0
| -5.17582
| -6.07
| -2.03
| -3.471272
| 183,364
|
Cc1ccc(CN2C(=O)/C(=C/C(=O)N[C@H]3CCCC[C@@H]3C)Sc3ccccc32)cc1
|
C04931640_decoy
|
MK14
|
Decoy
| 0
| -5.47596
| -6.38
| -2.99
| -4.644957
| 185,477
|
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