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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
O=C(C[NH+]1CCC[C@@H]1c1cccs1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1
|
C13040771_decoy
|
MK14
|
Decoy
| 0
| -6.67766
| -6.88
| -4.21
| -3.944202
| 190,160
|
Cc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2cccc(Br)c2)cc1
|
C38651468_decoy
|
MK14
|
Decoy
| 0
| -6.68088
| -7.66
| -1.64
| -5.073706
| 183,704
|
CCC(CC)CNC(=O)[C@@H]1CN(C(=O)c2cccnc2Oc2ccc(Cl)cc2)CC12CC[NH2+]CC2
|
C39666845_decoy
|
MK14
|
Decoy
| 0
| -7.96692
| -4.4
| -4.28
| -4.723454
| 174,294
|
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(NC(=O)Nc3cccc(F)c3)cc2)N2CCCSC2=N1
|
C16613956_decoy
|
WEE1
|
Decoy
| 0
| -8.35472
| -8.72
| -1.84
| -9.953274
| 114,271
|
O=S(=O)(c1ccc(Br)s1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
|
C12693504_decoy
|
MK14
|
Decoy
| 0
| -7.29154
| -4.43
| -2.46
| -2.745504
| 192,134
|
O=S(=O)(Oc1ccccc1)[C@@H]1CN(c2ccc(Cc3ccccc3)cc2Cc2ccccc2)CC[NH2+]1
|
C39528087_decoy
|
MK14
|
Decoy
| 0
| -6.52549
| -6.54
| -2.99
| -3.939954
| 162,658
|
NS(=O)(=O)c1ccc(CCNC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1
|
C01181258_decoy
|
MK14
|
Decoy
| 0
| -7.23229
| -4.71
| -1.8
| -3.492014
| 184,297
|
CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(OC)cc1)Cc1cc2ccc(OC)cc2[nH]c1=O
|
C01374670_decoy
|
MK14
|
Decoy
| 0
| -6.91672
| -5.89
| -2.19
| -3.863672
| 186,011
|
CC(=O)Oc1ccccc1C(=O)N1C[C@H](C(=O)NCc2ccc(C)cc2)C2(CC[NH2+]CC2)C1
|
C39634230_decoy
|
MK14
|
Decoy
| 0
| -5.95049
| -5.21
| -1.93
| -3.596496
| 161,833
|
CN1OC[C@@H](S(=O)(=O)NCc2ccccc2)[C@H]1c1cc[nH+]c2ccccc12
|
C35917208_decoy
|
MK14
|
Decoy
| 0
| -7.96179
| -5.78
| -1.99
| -4.781492
| 190,987
|
Oc1c(Br)cc(Br)cc1/C=N/N1C(=S)[NH+]=N[C@@H]1c1ccccc1Cl
|
C38966169_decoy2
|
MK14
|
Decoy
| 0
| -7.24029
| -6.07
| null | -3.503231
| 172,919
|
CC(C)(C)c1cnc(CN(CCC2=CCCCC2)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)o1
|
C58745570_decoy
|
MK14
|
Decoy
| 0
| -6.77797
| -5.1
| -3.19
| -3.620588
| 181,164
|
CSc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)OCC(C)C)cc1
|
C01466742_decoy
|
MK14
|
Decoy
| 0
| -5.36564
| -5.35
| -2.34
| -3.077459
| 178,082
|
Nc1c(C(=O)c2ccc([N+](=O)[O-])cc2)sc2nc3c(cc12)CCC3
|
C00496275_decoy
|
MK14
|
Decoy
| 0
| -7.71407
| -4.79
| -0.55
| -3.387623
| 187,026
|
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(Cc1ccccc1)c1ccccc12
|
C09510383_decoy
|
WEE1
|
Decoy
| 0
| -6.65108
| -4.93
| -2.98
| -3.573141
| 113,607
|
O=C1N[C@@]2(CCc3ccccc3C2)C(=O)N1CN1CCCCCCC1
|
C66995784_decoy
|
MK14
|
Decoy
| 0
| -7.82265
| -4.67
| -1.09
| -3.280539
| 164,671
|
N#C[C@@H]1C2=C(CCCCCC2)S[C@@H]1NC(=O)CSc1nc(N)cc(=O)[nH]1
|
C39962496_decoy
|
MK14
|
Decoy
| 0
| -7.98845
| -6.47
| -2.41
| -4.86431
| 180,146
|
Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)[C@H]2C=CC[C@H]2[C@@H](c2ccc(F)cc2)N3)c1
|
C58846610_decoy
|
MK14
|
Decoy
| 0
| -9.08213
| -6.14
| -2.34
| -3.896854
| 169,219
|
C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1c(Cl)c2ccccc2n1C
|
C41687424_decoy
|
MK14
|
Decoy
| 0
| -7.18499
| -6.56
| -1.79
| -5.424264
| 178,042
|
CCCC(=O)N[C@@H]1Nc2cc([N-]S(=O)(=O)c3c[nH+]c[nH]3)ccc2S1
|
C63743440_decoy
|
MK14
|
Decoy
| 0
| -7.44329
| -4.25
| -0.73
| -3.298744
| 183,064
|
C[C@H]([NH3+])[C@H](N1CC[C@H]([NH+]2CCCCC2)C1)C(C)(C)C
|
C62977775_decoy
|
CXCR4
|
Decoy
| 0
| -6.39719
| -6.17
| -0.64
| -5.842354
| 83,429
|
COc1ccc(O[C@H](C)CNC(=O)[C@H]2CN(C(=O)[C@H](Oc3ccccc3)C(C)C)CC23CC[NH2+]CC3)cc1
|
C39665829_decoy
|
WEE1
|
Decoy
| 0
| -9.70545
| -8.72
| -2.95
| -9.325423
| 111,234
|
C[C@@H]1[C@@H]([C@@H](C)[NH2+]C[C@@H]2C=NN=C2c2ccc(Cl)cc2)C=NN1c1ccccc1
|
C39421463_decoy
|
MK14
|
Decoy
| 0
| -7.95408
| -5.22
| -1.2
| -4.347676
| 164,595
|
Cc1ccsc1/C=C1\Oc2cc(OC(=O)c3cc4cc(Cl)ccc4o3)ccc2C1=O
|
C41353296_decoy
|
MK14
|
Decoy
| 0
| -8.1823
| -5.75
| -2.02
| -3.885222
| 181,320
|
O=C(Cn1c(=O)cnc2ccccc21)Nc1ccc(-c2nc3ccccc3s2)cc1
|
C21359393_decoy
|
MK14
|
Decoy
| 0
| -7.8218
| -5.79
| -1.93
| -4.47576
| 167,845
|
O=C(C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)N(c2ccc(O)cc2)C1=O)Nc1ccc(F)cc1
|
C16713018_decoy
|
MK14
|
Decoy
| 0
| -8.34036
| -5.82
| -3.32
| -4.908307
| 183,934
|
COc1cccc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(O)c(OC)c2)c1
|
C39879244_decoy
|
MK14
|
Decoy
| 0
| -6.05585
| -5.74
| -2.4
| -3.707697
| 184,508
|
CCOc1ccccc1N(CC(=O)N[C@@H](C)c1ccc(N2CCC(C)CC2)cc1)S(C)(=O)=O
|
C22332998_decoy
|
MK14
|
Decoy
| 0
| -6.65481
| -6.44
| -3.05
| -5.41704
| 166,342
|
Cn1c(N)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C[C@@H]2CCCO2)c(=O)n(C)c1=O
|
C03340923_decoy
|
MK14
|
Decoy
| 0
| -8.50972
| -5.86
| -3
| -5.843884
| 164,280
|
O=C(/N=c1\[nH]c2ccccc2n1-c1ccccc1)c1ccc(N2CCCS2(=O)=O)cc1
|
C59310129_decoy
|
MK14
|
Decoy
| 0
| -5.54061
| -5.38
| -2.85
| -2.787687
| 161,316
|
COc1ccc(Nc2nnc(SCC(=O)c3c(N)n(CC(C)C)c(=O)n(C)c3=O)s2)cc1
|
C09507302_decoy
|
MK14
|
Decoy
| 0
| -7.98807
| -6.56
| -1.88
| -4.684102
| 164,374
|
CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(F)c3)[NH+]3CCCC3)ccc21
|
C09135601_decoy
|
WEE1
|
Decoy
| 0
| -8.47588
| -10.13
| -1.91
| -8.772405
| 111,008
|
Cc1ccc(-c2n[nH]cc2C[NH2+]Cc2ccc(S(=O)(=O)NC3CC3)cc2)o1
|
C62252496_decoy
|
MK14
|
Decoy
| 0
| -8.229
| -4.76
| -3.19
| -4.193857
| 169,963
|
CCC1(CC)O[C@H](c2cc(Cl)c(O)c(OC)c2)Nc2ccccc21
|
C00095059_decoy
|
MK14
|
Decoy
| 0
| -8.66169
| -5.01
| -1.94
| -3.71494
| 184,228
|
Oc1c(Br)cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c(O)c1Br
|
C08386447_decoy
|
MK14
|
Decoy
| 0
| -8.32609
| -5.82
| -0.44
| -4.036592
| 176,612
|
COc1nc2[nH]cc(C(=O)C(=O)N3CCC(O)C3)c2cc1C(=O)N1CCn2c(cnc2-c2ccc(F)cc2F)C1
|
CHEMBL244172_active
|
MK14
|
Active
| 1
| -5.79629
| -7.3
| -1.33
| -4.349993
| 157,506
|
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n1CCc1ccccc1
|
C02376008_decoy
|
MK14
|
Decoy
| 0
| -7.20065
| -5.43
| -1.68
| -3.746266
| 182,572
|
N#Cc1ccc(OCC(=O)NN=C2CCCC[C@@H]2C2CCCCC2)cc1
|
C05788487_decoy
|
MK14
|
Decoy
| 0
| -7.95346
| -6.53
| -1.34
| -5.096323
| 190,929
|
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2[C@H]1C=c2ccccc2=[NH+]1
|
C63393840_decoy
|
MK14
|
Decoy
| 0
| -5.82316
| -5.21
| -0.72
| -3.477909
| 175,162
|
CCCC[C@@H](C)NS(=O)(=O)c1ccc(C#CCO)cc1Cl
|
C50891038_decoy
|
MK14
|
Decoy
| 0
| -9.48693
| -4.34
| -1.81
| -4.712316
| 177,903
|
C[C@@H]1[NH+]=c2ccc(F)cc2=C1CCNC(=O)C1CCN(C(=O)c2ccccc2Br)CC1
|
C63280103_decoy
|
WEE1
|
Decoy
| 0
| -8.43205
| -9.72
| -1.54
| -7.682883
| 111,645
|
CCOc1ccc([C@@H]2C[C@H](c3ccc(Cl)c(Cl)c3)Nc3[nH+]c4ccccc4n32)cc1
|
C09292782_decoy
|
MK14
|
Decoy
| 0
| -6.64153
| -4.49
| -0.89
| -3.042464
| 170,901
|
Cc1cc(C)c2cc(C[NH+](CCO)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1
|
C13499075_decoy
|
MK14
|
Decoy
| 0
| -6.6675
| -6.27
| -1.95
| -3.708168
| 183,485
|
C[C@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1cc(Cl)cc(Cl)c1
|
C42645983_decoy
|
MK14
|
Decoy
| 0
| -6.56541
| -4.34
| -1.54
| -3.002187
| 184,203
|
Cc1noc(CCCNC(=O)Nc2nnc(C)s2)n1
|
C67014529_decoy
|
CXCR4
|
Decoy
| 0
| -6.84572
| -7.19
| -2.13
| -3.402014
| 85,636
|
CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)CC(C)(C)C)cc21
|
C08959700_decoy
|
MK14
|
Decoy
| 0
| -5.92255
| -3.83
| -1.61
| -2.46575
| 190,934
|
CCCCn1c(C[NH+]2CCC[C@]3(CCC[NH+](C)C3)C2)cnc1S(=O)(=O)CC
|
C12434243_decoy
|
CXCR4
|
Decoy
| 0
| -8.46227
| -7.73
| -2.75
| -7.394214
| 85,499
|
CCC(C)(C)NC(=O)[C@@H](c1ccc(OC)cc1)N(Cc1ccco1)C(=O)c1snc(C(N)=O)c1N
|
C06462075_decoy
|
WEE1
|
Decoy
| 0
| -8.10907
| -6.16
| -1.64
| -6.343235
| 113,955
|
CCc1ccc(/C=N\Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1
|
C31892754_decoy
|
MK14
|
Decoy
| 0
| -6.61983
| -7.78
| -3.3
| -4.207778
| 189,641
|
Cc1cc(C)c(C#N)c(SCc2n[nH]c3c2[C@H](c2ccccc2C(F)(F)F)C(C#N)=C(N)O3)n1
|
C00988964_decoy
|
MK14
|
Decoy
| 0
| -6.5193
| -5.37
| -2.84
| -3.110807
| 177,773
|
CC[C@]1(C)NC(=O)N(CC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)C1=O
|
C12809789_decoy
|
MK14
|
Decoy
| 0
| -5.76356
| -5.06
| -1.9
| -2.851567
| 182,185
|
O=C(c1ccc2ccccc2n1)N1CCC(Oc2nc3ccccc3s2)CC1
|
C49430743_decoy
|
MK14
|
Decoy
| 0
| -8.34932
| -5.67
| -0.73
| -3.85248
| 192,102
|
C=CCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2[C@@H]1c1ccc(OCCCC)c(OC)c1
|
C39914531_decoy
|
MK14
|
Decoy
| 0
| -6.53156
| -5.5
| -1.37
| -3.641442
| 162,554
|
COc1ccc([C@H]2CSC[C@@H](C(=O)NCCc3ccc(C)cc3)[NH2+]2)c(OC)c1
|
C44167737_decoy
|
MK14
|
Decoy
| 0
| -8.06409
| -5.96
| -1.35
| -4.034417
| 160,911
|
O=c1[nH]c(Cc2ccccc2)nc2sc3c(c12)CCC3
|
C00348250_decoy
|
MK14
|
Decoy
| 0
| -7.46045
| -8.2
| -0.96
| -6.369879
| 185,772
|
Cc1ccc(Cl)c(O[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1
|
C17097325_decoy
|
MK14
|
Decoy
| 0
| -10.379
| -4.8
| -1.25
| -4.916495
| 193,440
|
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc(SC(F)(F)F)cc3)CC2)cc1C(N)=O
|
C12929084_decoy
|
WEE1
|
Decoy
| 0
| -7.60205
| -6.61
| -2.67
| -5.341083
| 114,114
|
O=C(NC[C@@H]1CCN(c2ccc(F)cc2)C1)N[C@@H]1CCC[C@H](C(F)(F)F)C1
|
C66344561_decoy
|
MK14
|
Decoy
| 0
| -7.25551
| -5.05
| -1.82
| -3.295335
| 178,370
|
COc1ccc(OC)c([C@H]2c3[nH]c4ccccc4c3CC[NH+]2Cc2csc3ccc(Cl)cc23)c1
|
C39227966_decoy
|
MK14
|
Decoy
| 0
| -7.44924
| -5.23
| -3.63
| -3.53358
| 175,702
|
COc1ccc(CCN2CC(=O)N3C[C@H](c4ccccc4OC)c4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1
|
C02129012_decoy
|
MK14
|
Decoy
| 0
| -6.78212
| -7.21
| -3.21
| -4.637326
| 184,738
|
Cc1ccc(-c2noc(-c3cc(Br)ccc3N)n2)cc1
|
C50208585_decoy
|
WEE1
|
Decoy
| 0
| -7.69357
| -9.2
| -0.18
| -11.715428
| 114,689
|
CC(C)(C)NC(=O)[C@H](c1cccc(O)c1)N(C(=O)/C(=C\c1ccccc1)c1ccccc1)C(C)(C)C
|
C36579107_decoy
|
MK14
|
Decoy
| 0
| -4.09381
| -5.23
| -4.43
| -2.88529
| 178,255
|
CC[C@H](C)[C@@H](CO)NC(=O)CCc1c(C)c2cc3c4c(oc3c(C)c2oc1=O)CCCC4
|
C13609216_decoy
|
MK14
|
Decoy
| 0
| -8.5261
| -5.66
| -2.52
| -4.320812
| 178,389
|
CCOC(=O)C1=C(C[NH+]2CCC(NC(=O)OC(C)(C)C)CC2)NC(=O)NC1
|
C47540288_decoy
|
MK14
|
Decoy
| 0
| -6.56643
| -4.78
| -2.76
| -3.296571
| 183,611
|
Cc1ccc2c(c1)S[C@@H](CC(=O)c1ccc([N+](=O)[O-])cc1)S2
|
C16348204_decoy
|
MK14
|
Decoy
| 0
| -6.86546
| -3.97
| -0.67
| -2.928223
| 191,433
|
C[C@H](C(=O)N[C@H](C)c1ccc(Cl)cc1Cl)[NH+]1CCC(CC(N)=O)CC1
|
C52941237_decoy
|
CXCR4
|
Decoy
| 0
| -9.77965
| -8.44
| -0.97
| -14.519452
| 84,271
|
COc1ccc2ccccc2c1[C@@H]1Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2[C@H]2C=CC[C@H]21
|
C14543948_decoy
|
WEE1
|
Decoy
| 0
| -8.1241
| -7.88
| -1.98
| -7.439138
| 116,037
|
O=C1[C@@H](Cc2ccccc2)[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)c(Cl)c3)CC2)N1CC1CC1
|
C36029868_decoy
|
MK14
|
Decoy
| 0
| -7.93358
| -6.25
| -2.56
| -4.046405
| 176,216
|
CNC(=O)NC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3
|
C11019716_decoy
|
MK14
|
Decoy
| 0
| -10.2031
| -4.99
| -1.62
| -4.473023
| 173,984
|
CC(C)(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1Br
|
C36721865_decoy
|
WEE1
|
Decoy
| 0
| -8.25054
| -7.43
| -4.18
| -4.789661
| 112,662
|
COC(=O)C1=C(Nc2ccc(C(F)(F)F)cc2)S/C(=C/c2cccc(OC)c2O)C1=O
|
C35776743_decoy
|
MK14
|
Decoy
| 0
| -8.94212
| -5.82
| -4.45
| -4.818887
| 178,442
|
C[C@@H]1C[C@@H]1c1ccc([C@@H](C[NH3+])[NH+]2CCCC2(C)C)o1
|
C63066305_decoy
|
CXCR4
|
Decoy
| 0
| -7.94192
| -6.9
| -0.64
| -7.677385
| 83,435
|
Cc1c(CCC(=O)N[C@H](C)C(=O)NCCCC(=O)[O-])c(=O)oc2cc3occ(-c4ccccc4)c3cc12
|
C08791767_decoy
|
MK14
|
Decoy
| 0
| -5.0552
| -7.01
| -3.15
| -3.668434
| 186,178
|
Cc1csc2nc(C[NH+](Cc3ccc(C(C)C)cc3)C3CC3)cc(=O)n12
|
C09386272_decoy
|
MK14
|
Decoy
| 0
| -8.49215
| -4.66
| -2.25
| -3.88221
| 161,026
|
CC[C@H](NC(=O)[C@@H]1CN(C(=O)c2cccc(OC(C)=O)c2C)CC12CC[NH2+]CC2)c1ccccc1
|
C39695304_decoy
|
MK14
|
Decoy
| 0
| -7.34929
| -5.43
| -3.49
| -3.822011
| 161,860
|
O=C(CC[NH+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1ccc2nsnc2c1
|
C12211777_decoy
|
MK14
|
Decoy
| 0
| -8.13957
| -4.54
| -3.35
| -4.512981
| 192,331
|
C[C@H](C(=O)N(C)CCC#N)[C@H]1CC[C@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O
|
C03840753_decoy
|
WEE1
|
Decoy
| 0
| -9.56104
| -5.2
| -3.38
| -5.568978
| 115,954
|
O=C(C[NH+]1CCc2sccc2[C@@H]1c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
|
C15033690_decoy
|
MK14
|
Decoy
| 0
| -7.61441
| -4.78
| -3.23
| -3.585484
| 166,784
|
CCCCc1ccc(-c2csc(NC(=O)CCc3c(C)nc4c(C(N)=O)cnn4c3C)n2)cc1
|
C59020866_decoy
|
MK14
|
Decoy
| 0
| -8.93732
| -6.39
| -1.73
| -5.980474
| 182,018
|
C[C@@H](c1cccs1)[NH+](C)[C@@H](C[NH3+])c1ccc(Br)o1
|
C49726387_decoy
|
CXCR4
|
Decoy
| 0
| -8.27187
| -6.55
| -1.6
| -12.391975
| 83,163
|
N#CCSc1nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2n1
|
C13637454_decoy
|
MK14
|
Decoy
| 0
| -8.21777
| -5.01
| -0.65
| -3.659395
| 176,743
|
CO[C@H]1CCC[C@@H]1NC(=O)c1cc(N)c(Cl)c(Cl)c1
|
C50367440_decoy
|
WEE1
|
Decoy
| 0
| -8.14978
| -6.46
| -0.25
| -7.873593
| 115,637
|
Cc1noc2c1[C@H](c1cc(Br)ccc1F)C1=C(C[C@H](c3ccc(Cl)cc3)CC1=O)N2
|
C28052111_decoy
|
MK14
|
Decoy
| 0
| -9.22387
| -5.26
| -1.8
| -3.442146
| 160,350
|
C[C@@H](NC(=O)c1ccc(Br)cn1)c1cccc([N+](=O)[O-])c1
|
C61873336_decoy
|
MK14
|
Decoy
| 0
| -6.63616
| -4.37
| -0.76
| -3.281631
| 171,349
|
CCCCn1c(=O)[nH]c2cc(-c3cc(C(=O)Nc4cccc(N5CCOCC5)c4)ccc3C)ccc2c1=O
|
CHEMBL497977_active
|
MK14
|
Active
| 1
| -9.14006
| -2.78
| -3.68
| -3.534108
| 157,546
|
COc1cccc([C@@H]2C[C@@H](c3cccc(Br)c3)N3N=C(N)NC3=N2)c1
|
C13132212_decoy
|
MK14
|
Decoy
| 0
| -6.70696
| -5.22
| -1.75
| -3.210466
| 176,965
|
CC[C@@]1(C)NC(=O)N(NC(=O)C[NH+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)C1=O
|
C08849250_decoy
|
MK14
|
Decoy
| 0
| -6.87362
| -6.09
| -3.53
| -4.793705
| 183,073
|
O=C(NNC(=O)[C@H](Sc1ccccc1)c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
|
C17514116_decoy
|
MK14
|
Decoy
| 0
| -9.61756
| -5.81
| -2.74
| -4.61521
| 180,043
|
C=C(C)COc1cc2c(cc1Cl)[C@@H](C)[C@H](CC(=O)NCCC1=c3cc(F)ccc3=[NH+]C1)C(=O)O2
|
C64417746_decoy
|
MK14
|
Decoy
| 0
| -9.82668
| -5.91
| -3.01
| -5.905078
| 165,271
|
Cc1ccc(/C=N/NC(=O)COc2c(C)cc(Br)cc2C)c(O)c1
|
C03136529_decoy
|
MK14
|
Decoy
| 0
| -9.37101
| -4.59
| -2.29
| -4.069595
| 186,897
|
Cc1cc(C)c2cc(C[NH+](CCc3ccccc3)Cc3nnnn3C3CCCC3)c(=O)[nH]c2c1
|
C12833244_decoy
|
MK14
|
Decoy
| 0
| -7.24212
| -5.6
| -1.44
| -3.742433
| 163,833
|
COc1cc(/C=C/C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)cc(OC)c1
|
C66961244_decoy
|
MK14
|
Decoy
| 0
| -8.75113
| -5.18
| -4.49
| -4.796055
| 163,615
|
Cc1cc(OCC(=O)Nc2ccc(C3[NH+]=c4ccccc4=[NH+]3)cc2)cc(C)c1Cl
|
C63409591_decoy
|
CXCR4
|
Decoy
| 0
| -8.99949
| -9.02
| -2.41
| -8.225594
| 83,523
|
C=CCN1C(=O)c2[nH]nc(-c3cc(C)cc(C)c3O)c2[C@@H]1c1ccc(OCCC(C)C)c(OCC)c1
|
C39912149_decoy
|
MK14
|
Decoy
| 0
| -7.12682
| -6.1
| -2.42
| -4.018825
| 186,957
|
N#Cc1ccccc1OCC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2
|
C05860743_decoy
|
MK14
|
Decoy
| 0
| -7.56853
| -7.83
| -3.47
| -10.102933
| 166,275
|
COc1ccc([C@@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@H]3c2ccc(Br)cc2)cc1OC
|
C25575512_decoy
|
MK14
|
Decoy
| 0
| -7.52652
| -5.11
| -3.56
| -3.572453
| 167,501
|
NS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2Sc2ccc(Cl)cc2)o1
|
C46658212_decoy
|
MK14
|
Decoy
| 0
| -10.4548
| -7.63
| -3.2
| -11.049706
| 186,707
|
CCOC(=O)c1oc2ccc(Br)cc2c1CSc1nc(N)cc(N)n1
|
C31353821_decoy
|
MK14
|
Decoy
| 0
| -5.91836
| -5.29
| -2.08
| -3.930384
| 179,761
|
C[C@@H]1[C@H](C)CCC[C@H]1[NH2+]C[C@@H](O)COC(c1ccc(F)cc1)c1ccc(F)cc1
|
C12531715_decoy
|
MK14
|
Decoy
| 0
| -5.98312
| -4.9
| -3.8
| -3.003037
| 169,831
|
Cc1ccc(NC(=O)c2ccncc2)cc1Nc1ncnn2cc(C(=O)N[C@@H](C)c3ccccc3)c(C)c12
|
CHEMBL411257_active
|
MK14
|
Active
| 1
| -8.76848
| -6.16
| -3.55
| -4.632972
| 157,515
|
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