Search is not available for this dataset
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[C@@H]1CC[C@@]2(C)[C@@H](C[C@@H](O)[C@H](O)[C@]23CO3)[C@@]1(C)CCc1ccoc1
|
C43510539_decoy
|
MK14
|
Decoy
| 0
| -6.50172
| -5.29
| -1.98
| -2.51591
| 159,053
|
COC(=O)c1c(NC(=O)CN2CC[NH+](Cc3c(C)nn(C)c3C)CC2)sc2c1CCCCCC2
|
C39972280_decoy
|
MK14
|
Decoy
| 0
| -9.88946
| -5.19
| -3.24
| -5.697443
| 164,106
|
O=C(N[C@H](COCC1CCN(c2cc[nH+]cc2)CC1)c1ccccc1Cl)c1ccc2c(Cl)c[nH]c2c1
|
C28957800_decoy
|
MK14
|
Decoy
| 0
| -7.11815
| -6.29
| -4.17
| -4.253007
| 157,963
|
CCN(CC)c1ccc([C@@H]2Nc3ccc(Br)cc3[C@@H](c3ccccc3)[NH+]2CC(=O)OC)cc1
|
C08927174_decoy
|
MK14
|
Decoy
| 0
| -5.83289
| -4.24
| -3.58
| -2.932183
| 172,528
|
O=c1oc2c(C[NH+]3CCCC[C@H]3c3cccnc3)c(O)ccc2cc1-c1ccc(Cl)cc1
|
C41584672_decoy
|
MK14
|
Decoy
| 0
| -6.43805
| -6.32
| -1.29
| -3.448189
| 172,612
|
Cc1ccc(Cl)cc1Nc1nc(C(=O)N2CCN(CC(=O)NCCc3cccs3)CC2)cs1
|
C35939456_decoy
|
MK14
|
Decoy
| 0
| -9.76788
| -6.22
| -1.72
| -5.488853
| 186,150
|
Cc1cc2cc([C@H](c3nnnn3C3CCCCC3)[NH+]3CCCCCC3)c(=O)[nH]c2cc1C
|
C06321262_decoy
|
MK14
|
Decoy
| 0
| -7.0817
| -5.78
| -2.15
| -3.440066
| 182,385
|
CCCCC1=NN=C2OC(N)=C(C#N)[C@@]3(C(=O)N(C)c4ccccc43)[C@H]12
|
C08568096_decoy
|
MK14
|
Decoy
| 0
| -6.01599
| -5.12
| -2.15
| -3.519683
| 184,865
|
CCOC(=O)[C@H]1CCC[NH+]([C@H](c2ccc(OCC)cc2)c2sc3nc(C)nn3c2O)C1
|
C09517252_decoy
|
MK14
|
Decoy
| 0
| -7.0907
| -4.95
| -1.97
| -4.289953
| 183,454
|
CC[NH+](CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=S)Nc1ccccc1OC
|
C06078220_decoy
|
MK14
|
Decoy
| 0
| -5.67905
| -4.71
| -3.14
| -3.441602
| 162,302
|
O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc2c(c1)Cc1ccccc1-2
|
C59294118_decoy
|
MK14
|
Decoy
| 0
| -9.47871
| -7.03
| -2.11
| -5.060292
| 169,220
|
C[C@H]1CCc2c(sc3nc(SCC(=O)N(CCC#N)c4ccccc4)nc(N)c23)C1
|
C36219716_decoy
|
MK14
|
Decoy
| 0
| -9.12868
| -5.43
| -4.42
| -5.063387
| 182,600
|
Cc1ccc(C2(CNC(=O)[C@@H]3COc4ccccc4O3)CC[NH+](Cc3ccccc3)CC2)cc1
|
C28286252_decoy
|
MK14
|
Decoy
| 0
| -6.52628
| -6.77
| -3.55
| -3.625102
| 188,843
|
CCOc1ccc(NC(=O)[C@H]2[C@H]3C(=O)N([C@@H]4CCCC[C@@H]4C)[C@H](C(=O)NC4CCCCC4)[C@]34C=C[C@H]2O4)cc1
|
C20106524_decoy
|
MK14
|
Decoy
| 0
| -7.19606
| -4.87
| -1.74
| -3.654145
| 181,928
|
C=CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4)ccc32)cc1OC
|
C38681026_decoy
|
MK14
|
Decoy
| 0
| -7.93267
| -4.41
| -2.4
| -3.536885
| 184,657
|
COc1ccc(OC[C@@H](O)C[NH2+]C[C@H](O)c2ccccc2)c(C(C)(C)C)c1
|
C06906305_decoy
|
CXCR4
|
Decoy
| 0
| -7.99077
| -7.86
| -1.6
| -6.923274
| 84,437
|
CCOc1ccccc1Nc1nnc(SCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)s1
|
C23557808_decoy
|
MK14
|
Decoy
| 0
| -9.28031
| -6.34
| -1.5
| -4.958865
| 187,083
|
Cc1ccc(CN(Cc2ccc(S(N)(=O)=O)cc2)C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
|
C34933283_decoy
|
MK14
|
Decoy
| 0
| -6.66045
| -5.9
| -4.16
| -2.769083
| 183,342
|
CC1=C(C(=O)OC2CCCC2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
|
C19638559_decoy
|
MK14
|
Decoy
| 0
| -5.146
| -6.1
| -1.63
| -3.231408
| 177,942
|
O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCCc1ccccc1Cl
|
C63700564_decoy
|
MK14
|
Decoy
| 0
| -9.35877
| -4.96
| -1.14
| -5.13576
| 178,914
|
COC[C@H](O)C[NH+](Cc1ccccc1)Cc1nc2scc(-c3cc(C)ccc3C)c2c(=O)[nH]1
|
C35746973_decoy
|
MK14
|
Decoy
| 0
| -9.95693
| -7.11
| -2.09
| -9.798235
| 179,984
|
Brc1cccc([C@H]2C[C@H](c3ccc(I)cc3)[NH+]=C3N=NNN32)c1
|
C02918658_decoy
|
MK14
|
Decoy
| 0
| -8.16404
| -4.8
| 0.25
| -3.470677
| 172,693
|
O=C(NCCNc1ccc([N+](=O)[O-])cn1)[C@H]1CC=CC[C@@H]1C(=O)N1CCN(c2cccc[nH+]2)CC1
|
C38740457_decoy
|
MK14
|
Decoy
| 0
| -6.57599
| -6.1
| -2.76
| -4.608194
| 183,108
|
CC[C@@H]1C=C([C@H](Nc2ccc(Br)cc2)C(N)=O)c2ccccc21
|
C16852224_decoy
|
MK14
|
Decoy
| 0
| -6.45655
| -5.18
| -0.92
| -3.169006
| 165,881
|
CC(C)(c1ccccc1)c1ccc(OC[C@H](O)C[NH2+]Cc2cccs2)cc1
|
C03402030_decoy
|
MK14
|
Decoy
| 0
| -9.50477
| -4.96
| -3.78
| -4.431312
| 169,824
|
CCC[C@]1(C)Cc2ccccc2-c2nc(N/N=C/c3ccc(OC)c(OC)c3)n(-c3ccccc3)c(=O)c21
|
C40036225_decoy
|
MK14
|
Decoy
| 0
| -7.23369
| -6.17
| -3.38
| -3.633897
| 180,411
|
CC(=O)N1C[C@@H](C(=O)NC[C@H](C2=c3ccccc3=[NH+]C2)c2ccccc2)Oc2ccccc21
|
C64048521_decoy
|
MK14
|
Decoy
| 0
| -5.56987
| -5.48
| -3.38
| -3.328881
| 179,713
|
Cc1ccc(-n2c(C)cc(C(=O)CN3C(=O)N[C@@](C)(c4cc5ccccc5o4)C3=O)c2C)cc1
|
C58321388_decoy
|
MK14
|
Decoy
| 0
| -8.0934
| -6.02
| -2.71
| -4.211361
| 175,464
|
CC(C)CC(=O)N[C@@H](C(=O)Nc1cccc2[nH]ccc12)c1ccccc1
|
C66658419_decoy
|
MK14
|
Decoy
| 0
| -5.66512
| -4.87
| -1.71
| -3.171778
| 190,518
|
CC(C)C[C@]1(C(=O)[O-])[NH2+][C@@H](c2cc(Cl)ccc2O)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21
|
C33436929_decoy
|
MK14
|
Decoy
| 0
| -6.27189
| -4.75
| -3.77
| -2.966806
| 192,204
|
Cc1cc(C)c2cc(C(=O)OCC(=O)c3c[nH]c4ccccc34)[nH]c2c1
|
C39536058_decoy
|
MK14
|
Decoy
| 0
| -7.8451
| -7.14
| -0.68
| -4.873591
| 186,998
|
CC[C@H](c1nnc(S[C@H](C)C(=O)Nc2ccccc2-c2ccccc2)n1Cc1ccccc1)[NH+](C)C
|
C09375651_decoy
|
MK14
|
Decoy
| 0
| -7.52463
| -4.9
| -3.43
| -3.783641
| 162,631
|
CC1CC[NH+](C[C@H]2C[NH+]3CC[C@H]2C[C@@H]3CNC(=S)Nc2ccccc2)CC1
|
C08636225_decoy
|
CXCR4
|
Decoy
| 0
| -9.35333
| -7.85
| -3.91
| -4.003229
| 85,644
|
C[C@H](OC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)Nc1sccc1C(N)=O
|
C15804171_decoy
|
MK14
|
Decoy
| 0
| -7.74274
| -5.36
| -4.73
| -3.606156
| 191,193
|
COCc1c(C(=O)N2CCCc3cc(OC)ccc32)oc2ccccc12
|
C21975721_decoy
|
MK14
|
Decoy
| 0
| -7.86135
| -5.15
| -0.8
| -3.828185
| 191,386
|
CCN1CCCc2cc(CN(C(=S)Nc3cc(C)cc(C)c3)C3CCCC3)ccc21
|
C03585790_decoy
|
MK14
|
Decoy
| 0
| -8.46016
| -4.29
| -1.42
| -3.631291
| 185,376
|
Nc1c(Nc2ccc(OC(F)(F)F)cc2)ncnc1Nc1ccccc1F
|
C40759304_decoy
|
MK14
|
Decoy
| 0
| -6.65994
| -5.7
| -1.42
| -4.137045
| 160,851
|
CCOc1ccc([C@@H]2CC(=O)N3CN(c4ccc(Br)cc4)CSC3=C2C#N)cc1
|
C09693143_decoy
|
MK14
|
Decoy
| 0
| -9.47481
| -4.97
| -1.46
| -4.395108
| 185,036
|
CCC(=O)Nc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)cc1
|
C38666691_decoy
|
MK14
|
Decoy
| 0
| -6.30772
| -6.07
| -3.86
| -3.718269
| 180,062
|
CCOC(=O)C1=C(C)N=C2SC=C(/C=C(\[O-])NCc3ccc4c(c3)OCO4)N2[C@H]1c1cccc(F)c1
|
C35694526_decoy
|
MK14
|
Decoy
| 0
| -7.31527
| -6.39
| -2.74
| -4.803993
| 186,195
|
CC(C)[C@@H](CNC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1)c1ccccc1
|
C47043010_decoy
|
MK14
|
Decoy
| 0
| -8.23776
| -6.58
| -1.96
| -4.953502
| 188,006
|
CC1=C2C[C@@H]3[C@H](C[NH2+][C@@H]4CCCc5c4[nH]c4ccc(C)cc54)C(=O)O[C@@H]3C[C@@]2(C)CCC1
|
C12864260_decoy
|
MK14
|
Decoy
| 0
| -6.61135
| -7.01
| -1.85
| -3.352099
| 169,247
|
Cc1ccc(N2C(=O)c3cc4ccsc4n3C[C@]2(C)C(=O)NC2CCCC2)cc1Cl
|
C64662069_decoy
|
MK14
|
Decoy
| 0
| -6.54418
| -5.31
| -1.31
| -3.062898
| 177,071
|
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2OCc2ccccc2)cc(OC)c1OC
|
C21260239_decoy
|
MK14
|
Decoy
| 0
| -7.31397
| -5.8
| -3.15
| -3.844938
| 180,393
|
Cc1cc(S(N)(=O)=O)cc(NC(=O)C[NH+]2CCC[C@H]3CCCC[C@@H]32)c1C
|
C67132684_decoy
|
MK14
|
Decoy
| 0
| -7.80289
| -5.25
| -1.98
| -3.599773
| 167,667
|
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)C2
|
C05915196_decoy
|
MK14
|
Decoy
| 0
| -6.77286
| -4.86
| -4.19
| -3.37412
| 173,827
|
O=S(=O)(NC1C[C@H]2CC[C@@H](C1)[NH+]2CCc1ccccc1)c1ccc2ccccc2c1
|
C23319385_decoy
|
MK14
|
Decoy
| 0
| -8.71893
| -6.22
| -0.59
| -4.389228
| 187,660
|
COc1ccc(OCCOc2ccc(/C=C3\C(=[NH2+])N4N=C(N5CCCC5)SC4=NC3=O)cc2)cc1
|
C20356293_decoy
|
MK14
|
Decoy
| 0
| -11.5802
| -7.24
| -2.75
| -6.278598
| 157,913
|
Cc1cc(C)c2c(c1)OC[C@@H]([NH+]1CCCC[C@@H]1CCO)[C@H]2O
|
C62174396_decoy
|
MK14
|
Decoy
| 0
| -6.23042
| -3.85
| -2.62
| -2.627251
| 158,818
|
CCCCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccco2)cc1Cl
|
C38688495_decoy
|
MK14
|
Decoy
| 0
| -6.15928
| -4.88
| -2.51
| -3.354122
| 180,502
|
CC[C@@H](C)n1c(=S)[nH]c([O-])c(C[NH2+]/C=C/C2=CCCCC2)c1=O
|
C49864536_decoy
|
MK14
|
Decoy
| 0
| -6.68465
| 1.35
| -1.24
| -0.778374
| 179,153
|
CN(CC1OCCO1)c1ncnc2c1[nH]c1ccc(Br)cc12
|
C04909656_decoy
|
MK14
|
Decoy
| 0
| -6.52486
| -4.56
| -1.61
| -2.871162
| 171,272
|
C[C@@H]1CCCC[C@@H]1NC(=O)CCN1C(=O)C(C)(C)Oc2ccc(Cl)cc21
|
C41286270_decoy
|
MK14
|
Decoy
| 0
| -5.71748
| -4.64
| -3.52
| -3.117547
| 185,709
|
NC(=O)c1cc(Cl)ccc1NCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2
|
C60089681_decoy
|
MK14
|
Decoy
| 0
| -8.1475
| -5.95
| -1.21
| -4.92917
| 192,218
|
O=C(/C=C/c1ccc(Br)cc1)Oc1ccccc1/C=N\c1ccc(Br)cc1
|
C03658195_decoy
|
MK14
|
Decoy
| 0
| -9.69507
| -7.13
| -3.41
| -8.027001
| 184,621
|
CCNc1[nH+]cccc1S(=O)(=O)[N-]c1cc(Br)ccc1Cl
|
C61693458_decoy
|
MK14
|
Decoy
| 0
| -8.71331
| -5.5
| -2.63
| -4.10221
| 169,509
|
Cc1ccc(-c2nn(CN3CCN(c4ccc(O)cc4)CC3)c(=S)[nH]2)cc1
|
C58584435_decoy
|
MK14
|
Decoy
| 0
| -9.40088
| -1.4
| -2.21
| -2.970335
| 175,360
|
CCOC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c1CC(C)(C)[NH2+]C2(C)C
|
C35132484_decoy
|
MK14
|
Decoy
| 0
| -7.83441
| -5
| -2.92
| -3.638991
| 161,145
|
O=C1[C@H]2[C@@H](C(=O)N1CCO)[C@@](Cc1ccccc1)(C(=O)[O-])[NH2+][C@H]2c1ccc(/C=C/c2ccccc2)cc1
|
C33880041_decoy
|
MK14
|
Decoy
| 0
| -8.15213
| -5.88
| -2.42
| -4.478655
| 179,211
|
Cc1cc(I)ccc1NC(=O)C[NH+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2
|
C12881564_decoy
|
WEE1
|
Decoy
| 0
| -10.0289
| -5.4
| -1.55
| -5.146432
| 116,161
|
CSC(=[NH2+])N/N=C/c1cc(Br)cc(Br)c1O
|
C08664876_decoy
|
CXCR4
|
Decoy
| 0
| -9.08586
| -6.54
| -0.97
| -9.067085
| 84,879
|
CC(C)[NH+](Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1)C[C@H](O)COCc1ccccc1
|
C36206174_decoy
|
MK14
|
Decoy
| 0
| -10.227
| -7.99
| -1.88
| -9.086681
| 170,692
|
CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)Nc4ccc(F)cc4)n12)CCCC3
|
C01376475_decoy
|
MK14
|
Decoy
| 0
| -9.2546
| -4.6
| -1.09
| -3.870752
| 185,891
|
CCCSc1nnc(-c2ccc(Br)cc2)n1N
|
C59045364_decoy
|
MK14
|
Decoy
| 0
| -7.34881
| -5.72
| -0.49
| -8.456465
| 159,859
|
O=c1cc(CN2CC[NH+](C3CCCCC3)CC2)nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[nH]1
|
C35574550_decoy
|
MK14
|
Decoy
| 0
| -8.10294
| -6.2
| -2.74
| -4.047957
| 191,903
|
Cc1c(C(=O)Nc2ccc(F)cc2F)oc2c1/C(=N/NC(=O)c1ccc(Br)cc1)CCC2
|
C40811821_decoy
|
WEE1
|
Decoy
| 0
| -8.53265
| -10.06
| -2.75
| -9.888994
| 114,998
|
CN(C)c1ccc([C@H]2N[C@@H](c3ccc(N(C)C)cc3)[C@@H](c3ccccc3)C(=O)[C@H]2c2ccccc2)cc1
|
C36048034_decoy
|
MK14
|
Decoy
| 0
| -5.9373
| -4.46
| -3.71
| -2.994693
| 173,012
|
Cc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)nc([O-])n3-c2ccccc2)cc1
|
C01874671_decoy
|
WEE1
|
Decoy
| 0
| -6.36383
| -5.89
| -5.1
| -4.34764
| 114,199
|
COc1ccc(S(=O)(=O)/N=C2\N=c3ccccc3=[NH+][C@@H]2Nc2ccc(OC)c(Cl)c2)cc1
|
C38980691_decoy
|
MK14
|
Decoy
| 0
| -7.18199
| -4.84
| -2.77
| -3.682693
| 163,318
|
Cc1cc(-c2onc(C)c2C(=O)N2C[C@H](C(=O)NCCc3ccc(C)c(C)c3)C3(CC[NH2+]CC3)C2)no1
|
C39609317_decoy
|
MK14
|
Decoy
| 0
| -7.54278
| -7.24
| -3.13
| -4.358735
| 183,095
|
CS[C@H](C)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)c1
|
C67241584_decoy
|
MK14
|
Decoy
| 0
| -8.49635
| -5.97
| -4.73
| -3.491488
| 178,068
|
O=C(NNC(=O)c1cc(-c2ccccc2)on1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
|
C28791841_decoy
|
WEE1
|
Decoy
| 0
| -8.11183
| -9
| -2.49
| -7.150309
| 114,236
|
CCOc1c(C)cc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)cc1C
|
C21777073_decoy
|
MK14
|
Decoy
| 0
| -6.66839
| -4.6
| -4.58
| -4.623184
| 188,599
|
Cc1ccc(/C=C/C(=O)NNC(=O)Cc2c[nH]c3ccccc23)cc1
|
C16073664_decoy
|
MK14
|
Decoy
| 0
| -7.45604
| -5.68
| -0.54
| -4.223365
| 190,416
|
CCCNC(=O)c1cc2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3Br)cc2oc1=O
|
C40892699_decoy
|
MK14
|
Decoy
| 0
| -7.26598
| -5.96
| -1.44
| -4.4061
| 181,508
|
COc1ccc(-c2nc(C3([NH3+])CCCCC3)no2)cc1Br
|
C41153301_decoy
|
MK14
|
Decoy
| 0
| -8.04731
| -7.82
| -1.08
| -11.207914
| 175,198
|
CC(C)C[C@@H](C(=O)OCc1nc(N)nc(Nc2ccc(Cl)cc2)n1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
|
C22019260_decoy
|
MK14
|
Decoy
| 0
| -8.10898
| -7.01
| -3.35
| -7.408449
| 162,239
|
Cc1cccc(NC(=[NH2+])Nc2nc(CSc3nnc(C)s3)cc(=O)[nH]2)c1
|
C10156504_decoy
|
MK14
|
Decoy
| 0
| -10.009
| -1.59
| -1.75
| -3.867082
| 183,582
|
C=CCOc1ccccc1C[NH+]1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NC(C)C
|
C12151399_decoy
|
WEE1
|
Decoy
| 0
| -9.75791
| -6.37
| -3.22
| -6.214015
| 115,708
|
O=C(Nc1ccccc1NC(=O)c1ccc(Cl)cc1)OCC1CCN(c2cc[nH+]cc2)CC1
|
C28525746_decoy
|
WEE1
|
Decoy
| 0
| -9.91163
| -9.06
| -1.83
| -9.035406
| 111,063
|
O=C(Nc1ccc(Br)cc1F)N1CCC2=c3ccccc3=[NH+][C@@H]2[C@H]1c1ccccc1F
|
C63571211_decoy
|
MK14
|
Decoy
| 0
| -5.28983
| -4.99
| -2.95
| -3.11957
| 172,518
|
O=C(C[NH+](Cc1ccc(F)cc1)C1CCCCC1)NC(=O)NCC(F)(F)F
|
C15483821_decoy
|
MK14
|
Decoy
| 0
| -7.24583
| -5.25
| -4.05
| -4.554764
| 171,956
|
C[C@H](NC(=O)[C@@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@H]2c3ccccc3C(=O)N21)C(=O)NCCc1ccccc1F
|
C63383743_decoy
|
MK14
|
Decoy
| 0
| -7.20738
| -6.34
| -2.81
| -4.733645
| 165,618
|
C[C@@H](Cc1ccc(F)cc1)NC(=O)[C@H]1CN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC12CC[NH2+]CC2
|
C39688736_decoy
|
WEE1
|
Decoy
| 0
| -10.1365
| -8.83
| -1.85
| -8.278326
| 111,242
|
c1ccc2c(c1)CCN[C@@H]2c1nc(C2CCCCC2)no1
|
C43594447_decoy
|
MK14
|
Decoy
| 0
| -8.12905
| -5.21
| -1.9
| -3.327964
| 163,698
|
O=[P@@]1(Cc2ccccc2)N[NH+]2C[C@@H]3C=C(c4ccccc4O)C(c4ccccc4O)=C[C@@H]3C[C@@H]2CO1
|
C39466510_decoy
|
MK14
|
Decoy
| 0
| -8.52693
| -5.37
| -2.21
| -3.715664
| 159,304
|
Cc1cc2c(cc1C)=[NH+]C(=O)[C@H](CN(CCc1ccccc1C)S(=O)(=O)c1ccc3c(c1)OCCO3)C=2
|
C39325060_decoy
|
MK14
|
Decoy
| 0
| -7.46162
| -6.4
| -2.41
| -3.949684
| 172,808
|
CC(/C=N\NC(=O)COc1ccc(C(C)C)cc1)=C\c1ccccc1
|
C32109225_decoy
|
MK14
|
Decoy
| 0
| -6.8337
| -6.08
| -3.25
| -5.31745
| 188,149
|
CC[C@@H](C)c1ccc(NC(=O)CCSc2nnc(-c3ccc(Br)cc3)n2N)cc1
|
C20830460_decoy
|
WEE1
|
Decoy
| 0
| -9.26671
| -8.07
| -2.05
| -8.528506
| 114,272
|
CC[C@@H](C[NH+](C)Cc1ccccc1)NC(=O)c1ccc(N2CCOc3ccc(Cl)cc32)s1
|
C08912120_decoy
|
WEE1
|
Decoy
| 0
| -9.32196
| -7.45
| -2.63
| -7.571966
| 116,854
|
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NCCc3c[nH+]c[nH]3)C[C@@H](c3ccccc3F)[NH+]21
|
C20504090_decoy
|
MK14
|
Decoy
| 0
| -9.99865
| -5.91
| -3.79
| -5.799404
| 167,030
|
CC[C@@H]1COc2ccc(NS(=O)(=O)CBr)cc2C(=O)N1
|
C08962157_decoy
|
MK14
|
Decoy
| 0
| -8.09768
| -4.85
| -0.82
| -3.560938
| 191,081
|
COc1cccc2sc(N(CC[NH+](C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)nc12
|
C36637435_decoy
|
WEE1
|
Decoy
| 0
| -10.4334
| -7.88
| -2.56
| -8.144123
| 111,978
|
Cc1cc(C)nc(S[C@@H](C)C(=O)N/N=C/c2cc3c(cc2Br)OCO3)n1
|
C00713621_decoy
|
MK14
|
Decoy
| 0
| -9.05025
| -4.57
| -1.67
| -4.007564
| 184,473
|
C[C@H](Cc1ccccc1)NC(=O)[C@H](C)N1C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@@]2(C)C1=O
|
C63362408_decoy
|
MK14
|
Decoy
| 0
| -6.69172
| -5.23
| -1.54
| -4.589308
| 171,512
|
COC(=O)[C@@H]1[C@H](NC(C)=O)c2cc(N[C@@H](C)CO)c[nH+]c2N1CCC1=c2ccccc2=[NH+]C1
|
C63994396_decoy
|
MK14
|
Decoy
| 0
| -7.665
| -5.05
| -2.33
| -3.87849
| 163,564
|
O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
|
C13112528_decoy
|
MK14
|
Decoy
| 0
| -7.37014
| -6.87
| -1.24
| -5.18747
| 187,192
|
CC(C)CCn1nnc(C[NH3+])c1C(Cl)(Cl)Cl
|
C62300154_decoy
|
CXCR4
|
Decoy
| 0
| -8.99915
| -5.69
| -3.6
| -9.004318
| 85,434
|
C[C@@H]1CCc2c(sc3nc(Cn4c(C(F)(F)F)ccc(C(N)=O)c4=O)nc(N)c23)C1
|
C59124467_decoy
|
MK14
|
Decoy
| 0
| -6.93722
| -5.55
| -1.51
| -3.404964
| 174,063
|
CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)N[C@H](C)c1ccc3c(c1)OCCO3)C2=O
|
C36758480_decoy
|
MK14
|
Decoy
| 0
| -7.04399
| -5.39
| -1.43
| -3.388227
| 183,252
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.