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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@@H](c1nnnn1C(C)(C)C)[NH+](Cc1ccc(C)cc1)Cc1cc2ccc(C)cc2[nH]c1=O
|
C13063910_decoy
|
MK14
|
Decoy
| 0
| -5.7492
| -5.57
| -4.02
| -3.309116
| 163,837
|
CCSc1sccc1[C@H]1C(C#N)=C(N)N(c2ccc(Cl)cc2[N+](=O)[O-])C2=C1C(=O)CCC2
|
C27550409_decoy
|
MK14
|
Decoy
| 0
| -5.69579
| -4.4
| -1
| -2.735548
| 192,601
|
COc1ccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H]([NH2+]C2Cc3ccccc3C2)C4)cc1
|
C14956540_decoy
|
MK14
|
Decoy
| 0
| -8.36475
| -5.88
| -2.99
| -5.190534
| 172,688
|
COc1ccc(C2=C(c3c(-n4cccc4)n(C)c(=S)[nH]c3=O)[C@H]3C([O-])=NC(=S)N(C)C3=[NH+]2)cc1
|
C20896837_decoy
|
MK14
|
Decoy
| 0
| -6.08088
| -5.18
| -1.99
| -2.955351
| 163,969
|
O=C(NC[C@@H](O)c1ccccc1)C1=CC2=c3ccccc3=[NH+][C@@H]2C(c2cccc(Br)c2)=N1
|
C38558308_decoy
|
MK14
|
Decoy
| 0
| -7.22834
| -6.83
| -2.08
| -4.740145
| 159,316
|
O[C@H](C[NH2+]C[C@@H]1CC[NH+](C2CC2)C1)c1cc(Cl)ccc1Cl
|
C37904562_decoy
|
CXCR4
|
Decoy
| 0
| -9.16924
| -6.49
| -1.16
| -8.896856
| 82,994
|
CC(C)(C)c1ccc(OCC(=O)N2N=C3CCCCC[C@H]3[C@@]2(O)C(F)(F)F)cc1
|
C01096467_decoy
|
MK14
|
Decoy
| 0
| -7.37254
| 5.3
| -3.16
| -0.536366
| 190,822
|
CC[NH+]1CCC([C@H](C)[NH2+][C@H](C)c2ccc(Br)cc2)CC1
|
C49514961_decoy
|
CXCR4
|
Decoy
| 0
| -8.27819
| -5.71
| -2.09
| -7.039524
| 83,807
|
COc1ccc(Cl)cc1NC(=O)[C@H]1C[C@H](CC(C)C)[NH2+][C@]12C(=O)Nc1c(C)cccc12
|
C12890018_decoy
|
MK14
|
Decoy
| 0
| -7.32137
| -5.19
| -2.98
| -3.471669
| 161,132
|
CC1(C)[C@@H]([N+](=O)[O-])[C@@H](c2ccc(Br)cc2)[NH2+][C@H](c2ccc(Br)cc2)[C@@H]1[N+](=O)[O-]
|
C06232740_decoy
|
WEE1
|
Decoy
| 0
| -6.11747
| -5.69
| -3.48
| -4.850791
| 112,054
|
CC(=O)O[C@@H]1/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@@H]2[C@H](O)C(C)=C(C)[C@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]213
|
C33838827_decoy
|
MK14
|
Decoy
| 0
| -6.05805
| -5.11
| -1.62
| -2.931926
| 161,800
|
Cc1c(C(=O)N2[C@@H](C(N)=O)C[C@@H]3CCCC[C@H]32)sc2ccccc12
|
C58171107_decoy
|
MK14
|
Decoy
| 0
| -7.98805
| -7.56
| -1.75
| -9.666054
| 179,367
|
Cc1ccc([C@@H]2C[C@H](c3ccc(Cl)cc3)n3nnnc3N2)cc1C
|
C02919578_decoy
|
MK14
|
Decoy
| 0
| -6.5744
| -5.38
| -0.85
| -2.847627
| 164,713
|
C/C=C\[C@H](C(=O)NC(C)(C)CC(C)(C)C)N(C(=O)c1cccc(O)c1O)c1cccc(Cl)c1
|
C36485153_decoy
|
MK14
|
Decoy
| 0
| -6.23193
| -4.62
| -4.59
| -3.411819
| 183,345
|
c1ccc(N2CCN(c3nc(C[NH+]4CCCCC4)nc4sc5c(c34)CCCC5)CC2)[nH+]c1
|
C03447644_decoy
|
MK14
|
Decoy
| 0
| -7.50766
| -5.95
| -2.99
| -4.254641
| 158,124
|
CC[NH+](CC)[C@H](CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC)c1ccccc1Cl
|
C30496443_decoy
|
MK14
|
Decoy
| 0
| -4.96891
| -3.98
| -4.35
| -2.669432
| 183,456
|
Cc1cc2c(c3c1C(=O)/C(=C/c1ccc(N(C)C)cc1)O3)CN(C(C)C)CO2
|
C41651663_decoy
|
MK14
|
Decoy
| 0
| -7.14709
| -4.56
| -2.88
| -2.828053
| 175,017
|
C[C@@H]1CCCN([C@@H](C[NH3+])c2cc(Cl)c3c(c2)OCO3)[C@@H]1C
|
C50563740_decoy
|
MK14
|
Decoy
| 0
| -7.64667
| -4.69
| -2.18
| -3.158993
| 158,213
|
CC(C)(C)NC(=O)[C@H](c1c(O)cc(O)cc1O)N(Cc1ccco1)C(=O)C#Cc1ccccc1
|
C36499949_decoy
|
MK14
|
Decoy
| 0
| -6.65903
| -4.24
| -2.84
| -3.444245
| 176,641
|
Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)[NH+]3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1C
|
C06441839_decoy
|
MK14
|
Decoy
| 0
| -7.07727
| -5.37
| -3.39
| -3.438773
| 182,788
|
O=C(NCc1ccc(F)cc1)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2
|
C09435604_decoy
|
WEE1
|
Decoy
| 0
| -8.25578
| -9.24
| -4.17
| -7.057925
| 113,663
|
Cc1sc2nc(CSc3ccc(S(=O)(=O)N4CCCCCC4)cn3)[nH]c(=O)c2c1C
|
C09468959_decoy
|
MK14
|
Decoy
| 0
| -8.10913
| -5.39
| -2.17
| -4.38642
| 175,432
|
Cc1ccc2c(c1)=C[C@@H]([C@@H]([C@@H]1N=NNN1C(C)(C)C)[NH+](Cc1ccccc1)Cc1ccccc1Cl)C(=O)[NH+]=2
|
C39710254_decoy
|
MK14
|
Decoy
| 0
| -7.11099
| -5.84
| -3.72
| -3.970272
| 167,048
|
C=CCn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1[C@H]1CCS(=O)(=O)C1
|
C08937677_decoy
|
MK14
|
Decoy
| 0
| -6.5067
| -6.63
| -2.63
| -4.55348
| 193,075
|
COc1ccc([C@H](C)[NH2+]CC(C)(C)C[NH+](C)C)cc1Br
|
C37197141_decoy
|
CXCR4
|
Decoy
| 0
| -8.10033
| -6.95
| -2.31
| -9.322532
| 83,794
|
COc1ccc([C@H](CNC(=O)CN2CCN(c3cccc[nH+]3)CC2)C2=c3ccccc3=[NH+]C2)cc1
|
C64730204_decoy
|
MK14
|
Decoy
| 0
| -8.68877
| -6.01
| -5.19
| -5.544365
| 168,170
|
CSc1cccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Br)cc23)c1
|
C02468532_decoy
|
MK14
|
Decoy
| 0
| -9.28746
| -4.3
| -3.48
| -3.361861
| 158,875
|
CC1=NN([C@@H]2Nc3ccccc3S2)C(=O)/C1=C(/C)NCCC1=c2ccccc2=[NH+][C@@H]1C
|
C63097153_decoy
|
MK14
|
Decoy
| 0
| -8.95143
| -5.92
| -1.46
| -5.228235
| 171,065
|
Cc1ccc(N(C[C@H](O)C[NH+](Cc2ccccc2)Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1
|
C01834449_decoy
|
MK14
|
Decoy
| 0
| -5.84173
| -4.03
| -4.29
| -2.992081
| 175,824
|
Oc1ccc(/C=N/N2C(=S)[NH+]=N[C@@H]2c2cccc(Cl)c2)cc1
|
C38975085_decoy
|
MK14
|
Decoy
| 0
| -6.81572
| -5.59
| -0.72
| -3.918688
| 167,810
|
O=C(C[C@@H]1CN(Cc2ccc(Cl)cc2)c2ccccc21)NCCc1c[nH]c2ccccc12
|
C39707269_decoy
|
MK14
|
Decoy
| 0
| -8.93085
| -5.59
| -2.55
| -5.218458
| 164,801
|
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCc1nc(-c2ccccc2)no1
|
C08850601_decoy
|
MK14
|
Decoy
| 0
| -7.15495
| -5.03
| -2.9
| -3.615385
| 191,528
|
CCc1ccc([C@@H](CNc2ccccc2O)[NH+]2CCN[C@H](SC)C2)cc1
|
C39532181_decoy
|
MK14
|
Decoy
| 0
| -7.86638
| -5.53
| -2.27
| -4.010746
| 165,405
|
[H]/N=C1C(=C\c2ccc(OCc3cc(=O)n4nc(CC)sc4n3)c(OC)c2)\C(=O)N=C2SC=CN2\1
|
C20332070_decoy
|
MK14
|
Decoy
| 0
| -9.03385
| -5.99
| -4.41
| -4.203036
| 193,007
|
CCCCOCCCNC(=O)c1ccccc1N1C(=O)N2CCC3=c4cc(OC)ccc4=[NH+][C@H]3[C@@]2(C)C1=O
|
C63362274_decoy
|
MK14
|
Decoy
| 0
| -6.00425
| -5.23
| -2.32
| -4.039589
| 181,468
|
Oc1ccccc1N1CC[NH+](Cc2csc(-c3ccc(Cl)cc3)n2)CC1
|
C07433918_decoy
|
MK14
|
Decoy
| 0
| -9.47244
| -5.5
| -1.4
| -4.742522
| 164,428
|
CCC(C)(C)[C@H]1CCc2c(sc3c2C(O)=N[C@H](c2ccco2)N3)C1
|
C04553415_decoy
|
WEE1
|
Decoy
| 0
| -9.97433
| -4.68
| -0.29
| -5.418652
| 114,688
|
CCCNC(=O)CC[NH2+]Cc1cc(Br)c(O)c(OC)c1
|
C44351632_decoy
|
CXCR4
|
Decoy
| 0
| -8.383
| -7.19
| -1.94
| -8.112393
| 84,463
|
C[NH+](CC(=O)NC(=O)NCCc1cccs1)Cc1ccc(Br)cc1
|
C26295200_decoy
|
MK14
|
Decoy
| 0
| -7.71674
| -3.48
| -2.09
| -3.442197
| 169,385
|
Cc1cc(C)c(-c2csc(NC(=O)CSc3ccccc3)n2)c(C)c1
|
C07511564_decoy
|
MK14
|
Decoy
| 0
| -6.16586
| -7.15
| -2.27
| -4.274014
| 185,229
|
CC(C)=C[C@H]1[C@@H](c2nc(C#N)c(NCCc3ccccc3)o2)C1(C)C
|
C40112934_decoy
|
MK14
|
Decoy
| 0
| -8.14702
| -4.38
| -0.94
| -3.611264
| 188,155
|
CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)[C@@H]1c1ccc(C(C)C)cc1
|
C39328010_decoy
|
WEE1
|
Decoy
| 0
| -7.98191
| -8.65
| -2.11
| -8.254013
| 116,240
|
CC[C@H](C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2)cc1
|
C14833926_decoy
|
MK14
|
Decoy
| 0
| -10.1516
| -6.49
| -2.6
| -5.330943
| 178,536
|
CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccccc1C(C)C)C2=O
|
C14909551_decoy
|
MK14
|
Decoy
| 0
| -5.62646
| -6.38
| -2.4
| -4.456811
| 187,991
|
CCc1ccc([C@@H](C)NC(=O)[C@H]2CCCN2C(=O)NC2CCCCC2)cc1
|
C40149030_decoy
|
MK14
|
Decoy
| 0
| -5.88668
| -4.33
| -2.32
| -2.409289
| 186,850
|
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
|
C09119937_decoy
|
MK14
|
Decoy
| 0
| -7.47387
| -4.81
| -4.15
| -3.889889
| 182,075
|
O=C(N/N=C/c1ccc(Oc2ccccc2)cc1)c1ccc(C[NH+]2CCc3ccccc3C2)cc1
|
C20243990_decoy
|
WEE1
|
Decoy
| 0
| -8.91707
| -9.7
| -1.69
| -7.899864
| 116,890
|
O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@H](n2cnnn2)C[NH+]1C1C2CC3CC(C2)CC1C3
|
C12244350_decoy
|
MK14
|
Decoy
| 0
| -6.54939
| -6.01
| -4.24
| -3.68798
| 165,278
|
Cc1ccc(N2CC3=C(C2=O)[C@H](c2ccccc2F)NC(=O)N3C)cc1
|
C35474846_decoy
|
MK14
|
Decoy
| 0
| -7.01419
| -5.13
| -1.34
| -3.559194
| 164,696
|
CC[NH+]1CCC[C@H]1CNS(=O)(=O)c1c(Br)cc(N)cc1Br
|
C37063223_decoy
|
MK14
|
Decoy
| 0
| -6.80514
| -5.49
| -1.37
| -3.571815
| 159,485
|
Cc1ccsc1C[NH+](CCc1c[nH]c2ccccc12)Cc1nc(C(=O)N(C)Cc2ccccc2)co1
|
C36073613_decoy
|
MK14
|
Decoy
| 0
| -6.88068
| -6.04
| -2.94
| -3.915263
| 161,447
|
CCCCC1=NN2C(=[NH2+])/C(=C/c3ccc(OCCOc4cc(C)cc(CC)c4)c(OC)c3)C(=O)N=C2S1
|
C27549385_decoy
|
WEE1
|
Decoy
| 0
| -11.7738
| -8.4
| -1.68
| -8.626837
| 111,999
|
Cc1noc(-c2cccs2)c1C(=O)N[C@H](C)c1cccc2ccccc12
|
C23430496_decoy
|
MK14
|
Decoy
| 0
| -3.69063
| -4.4
| -1.65
| -2.264689
| 175,542
|
C[C@H](NC(=O)c1ccccc1)C(=O)NNC(=O)c1cc2ccccc2cc1O
|
C60622130_decoy
|
MK14
|
Decoy
| 0
| -5.98021
| -7.73
| -2.64
| -3.967811
| 182,459
|
Cc1c(C(=O)Nc2ccc3[nH]ncc3c2)nnn1-c1ccc2ncccc2c1
|
C66758505_decoy
|
WEE1
|
Decoy
| 0
| -8.49875
| -9.96
| -0.3
| -7.791169
| 112,394
|
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1Cn1nc(C)c(CBr)c1C
|
C01107298_decoy
|
MK14
|
Decoy
| 0
| -8.38812
| -5.48
| -1.22
| -3.830739
| 162,123
|
C[C@@H]1CN(c2ccc(/C=C(\C#N)c3nc4ccccc4n3C)o2)C[C@@H](C)O1
|
C04134670_decoy
|
MK14
|
Decoy
| 0
| -8.73098
| -5.3
| -1.48
| -4.18295
| 171,723
|
CCOC(=O)c1oc2c(C[NH+]3[C@H](C)CCC[C@H]3C)c(O)c(CC)cc2c(=O)c1-c1nc2ccccc2s1
|
C01817567_decoy
|
MK14
|
Decoy
| 0
| -9.59421
| -5.07
| -3.22
| -5.070661
| 191,780
|
CC[NH+](CC)CCN1C(=O)c2oc3cc(C)c(C)cc3c(=O)c2[C@H]1c1cccc(Oc2ccccc2)c1
|
C35486276_decoy
|
MK14
|
Decoy
| 0
| -5.98672
| -5.64
| -2.48
| -3.794755
| 172,554
|
CCOC(=O)C1=C(C[NH+]2CCCN(C(=O)C3CC3)CC2)N(CC)C(=O)N[C@H]1c1ccc(C)cc1C
|
C36005347_decoy
|
MK14
|
Decoy
| 0
| -7.65852
| -4.69
| -2.18
| -4.511263
| 183,445
|
Nc1nc(SCC(=O)NCCc2ccccc2)nc2sc3c(c12)CCCC3
|
C03552018_decoy
|
MK14
|
Decoy
| 0
| -8.43719
| -3.88
| -3.17
| -3.367818
| 186,283
|
Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(F)c(Cl)c2)cc1C
|
C65074822_decoy
|
WEE1
|
Decoy
| 0
| -9.63335
| -5.59
| -3.62
| -5.842535
| 111,703
|
CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@]3(O)CC[NH+]2CC(=O)Nc2ccccc2)cc1
|
C05157034_decoy
|
MK14
|
Decoy
| 0
| -8.16643
| -5.46
| -4.41
| -4.120986
| 168,750
|
COc1ccc(CC(=O)NNC(=S)NC(=O)COc2ccc3ccccc3c2Br)cc1
|
C12503334_decoy
|
MK14
|
Decoy
| 0
| -8.05707
| -5.22
| -3.46
| -4.322046
| 190,033
|
Cc1cc(C(=O)N2CCC(C)CC2)ccc1NC(=O)NC1CC[NH+](C)CC1
|
C48099894_decoy
|
WEE1
|
Decoy
| 0
| -8.29059
| -7.55
| -2.68
| -6.664803
| 112,217
|
CC(C)Sc1nnc(N2C(N)=C(C#N)[C@@]3(C(=O)Nc4ccccc43)C3=C2CC(C)(C)CC3=O)s1
|
C12401671_decoy
|
WEE1
|
Decoy
| 0
| -8.75069
| -5.52
| -0.8
| -4.964495
| 111,364
|
[NH3+]C[C@@H](c1cc(Br)c(Br)o1)N1CC[NH+](C2CC2)CC1
|
C50362188_decoy
|
MK14
|
Decoy
| 0
| -7.03834
| -3.92
| -2.28
| -2.972512
| 162,046
|
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OC)c(COc2cc(C)c(Cl)cc2C(C)C)c1
|
C12412658_decoy
|
MK14
|
Decoy
| 0
| -7.60281
| -4.95
| -3.27
| -3.792337
| 180,481
|
CCCN(C(=O)c1c(O)cccc1O)[C@@H](C(=O)NCS(=O)(=O)c1ccc(C)cc1)c1ccccc1C
|
C36570993_decoy
|
MK14
|
Decoy
| 0
| -6.26471
| -6.24
| -5.64
| -3.871783
| 181,997
|
CCCN(Cc1ccccc1O)C(=O)NC1CCC(C(=O)NC)CC1
|
C66701942_decoy
|
MK14
|
Decoy
| 0
| -7.31974
| -4.68
| -4.77
| -3.00282
| 189,114
|
C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccoc1C
|
C14063945_decoy
|
MK14
|
Decoy
| 0
| -8.27237
| -5.09
| -3.15
| -4.157352
| 166,241
|
COc1ccc(-c2coc3c(C)c4oc(=O)c(CC(=O)N5CC[C@]6(O)CCCC[C@H]6C5)c(C)c4cc23)cc1
|
C11867356_decoy
|
MK14
|
Decoy
| 0
| -8.7989
| -6.69
| -3.07
| -5.483851
| 167,477
|
CC[C@@H](C)Cc1c(C)sc2nc(SCc3nc(N)c4ccccc4n3)[nH]c(=O)c12
|
C18342797_decoy
|
MK14
|
Decoy
| 0
| -7.5987
| -6.97
| -1.27
| -4.741531
| 193,293
|
CC(=O)c1s/c(=N/C(=O)CCn2c(=O)sc3ccccc32)[nH]c1C
|
C17113038_decoy
|
MK14
|
Decoy
| 0
| -8.60425
| -4.8
| -3.06
| -3.814913
| 176,768
|
Cc1nc2ccccc2c(=O)n1-c1ccc(F)c(NS(=O)(=O)c2cccs2)c1
|
C10186587_decoy
|
MK14
|
Decoy
| 0
| -7.46953
| -7.54
| -1.89
| -6.607945
| 174,588
|
O=C(Oc1ccc(C=NNC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)cc1)c1ccc(Cl)cc1Cl
|
C13602590_decoy
|
MK14
|
Decoy
| 0
| -6.73161
| -4.94
| -3.58
| -3.247187
| 162,527
|
O=S(=O)(Nc1noc2ccccc12)c1c(Cl)cccc1Cl
|
C07363538_decoy
|
MK14
|
Decoy
| 0
| -8.64486
| -6.67
| -2.18
| -11.758303
| 167,734
|
COc1ccccc1C[NH2+][C@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@@]12CCC(=O)N1CCCC1
|
C43547909_decoy
|
MK14
|
Decoy
| 0
| -6.24837
| -5.2
| -3.58
| -3.185621
| 168,815
|
COC(=O)C1=C(N)OC(C)=C(C(N)=O)[C@H]1c1sccc1C
|
C58949216_decoy
|
WEE1
|
Decoy
| 0
| -7.40206
| -5.19
| -0.51
| -4.340068
| 112,496
|
OC1(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1
|
CHEMBL22818_active
|
MK14
|
Active
| 1
| -5.00473
| -4.47
| -0.03
| -2.623284
| 157,552
|
Cc1ccc(-c2cc(N3CC[NH+](C)CC3)c3cc(C)ccc3[o+]2)cc1
|
C01961612_decoy
|
CXCR4
|
Decoy
| 0
| -7.84647
| -10.22
| -2.37
| -7.317666
| 83,638
|
O=[N+]([O-])c1ccc([C@@H]2SC=C3Sc4nnc(C(F)(F)F)n4N32)cc1
|
C20732044_decoy
|
MK14
|
Decoy
| 0
| -7.31552
| -4.63
| -1.11
| -3.254267
| 171,792
|
Cc1ccc(-c2csc(=S)n2CC(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1
|
C14372360_decoy
|
MK14
|
Decoy
| 0
| -5.8217
| -5.85
| -2.32
| -4.084058
| 174,937
|
O=[N+]([O-])c1ccc(COc2ccc(Cl)c3cccnc23)cc1
|
C00472019_decoy
|
MK14
|
Decoy
| 0
| -7.722
| -5.35
| -1.14
| -3.715612
| 188,490
|
Cc1ccc(OC[C@H](O)C[NH2+][C@@H](C)CO)c(Br)c1
|
C37888677_decoy
|
CXCR4
|
Decoy
| 0
| -8.42887
| -6.9
| -1.69
| -8.506466
| 84,501
|
O=C(N/N=C/c1cc(Br)c(O)cc1O)C(O)(c1ccccc1)c1ccccc1
|
C04209421_decoy
|
MK14
|
Decoy
| 0
| -9.51566
| -5.07
| -2.46
| -5.175118
| 160,572
|
CCCN(c1ccc(Br)cn1)C1C[C@H]2CC[C@@H](C1)[NH2+]2
|
C40748904_decoy
|
MK14
|
Decoy
| 0
| -6.01536
| -6.63
| -0.7
| -5.319191
| 192,247
|
COC(=O)c1c(NC(=O)N/N=C/c2ccc(OC)c(Br)c2)sc2c1CCCC2
|
C40844484_decoy
|
MK14
|
Decoy
| 0
| -8.4231
| -4.86
| -1.22
| -4.08539
| 191,653
|
COc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)N[C@@H](c2ccc(F)cc2)c2cccs2)c1
|
C10130578_decoy
|
MK14
|
Decoy
| 0
| -6.79129
| -4.29
| -1.98
| -3.849171
| 174,324
|
CCCOc1ccc([C@H]2[C@H]3C(=O)CC(C)(C)C=C3Nc3ccccc3N2C(=O)c2ccccc2)cc1OC
|
C02314680_decoy
|
MK14
|
Decoy
| 0
| -5.72165
| -4.47
| -3.55
| -2.93639
| 172,937
|
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CC[NH+](CC)CC)cc1OCC
|
C09313116_decoy
|
MK14
|
Decoy
| 0
| -7.96551
| -5.1
| -5.23
| -3.904536
| 167,285
|
C[C@@H]1CN(C(=O)Nc2ccc(CC#N)cc2)C[C@H](c2ccccc2)O1
|
C67561162_decoy
|
MK14
|
Decoy
| 0
| -7.23499
| -5.2
| -2.28
| -3.609913
| 177,371
|
O=C1C2=NN[C@H](c3ccccc3)[C@H]2CN1C1CCCCC1
|
C06241891_decoy
|
MK14
|
Decoy
| 0
| -7.44337
| -7.23
| -1.61
| -9.253838
| 163,674
|
Cc1ccc(Cn2cnc3sc4c(c3c2=O)CC[C@H]([NH2+]CCCn2ccnc2)C4)cc1
|
C12242488_decoy
|
CXCR4
|
Decoy
| 0
| -9.30906
| -7
| -2.46
| -6.598881
| 84,096
|
Cc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)c3ccc(C)cc3)o2)[NH+]2CCCCCC2)cc1
|
C40322855_decoy
|
MK14
|
Decoy
| 0
| -7.31404
| -6.43
| -2.03
| -4.370121
| 165,201
|
COc1cccc(CNS(=O)(=O)c2ccc(Cl)s2)c1OC
|
C56118782_decoy
|
CXCR4
|
Decoy
| 0
| -8.37699
| -7.61
| -1.04
| -7.11138
| 84,425
|
C(=N/Nc1nc(-c2cccs2)cs1)\c1cn(Cc2ccccc2)c2ccccc12
|
C12524694_decoy
|
MK14
|
Decoy
| 0
| -9.82233
| -5.22
| -1.6
| -4.413902
| 185,637
|
CCc1ccc([C@H]2CC(c3ccc(C)cc3)=Nc3ncnn32)cc1
|
C00523106_decoy
|
MK14
|
Decoy
| 0
| -5.52852
| -4.75
| -1.82
| -2.639069
| 191,456
|
C[C@@H](Sc1nc2cc(Cl)ccc2c(=O)n1-c1ccc(Cl)cc1)C(=O)Nc1ccccc1C#N
|
C23525242_decoy
|
MK14
|
Decoy
| 0
| -6.25575
| -5.69
| -1.38
| -4.189469
| 184,552
|
[H]/N=C1C(=C\c2ccc(OCc3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
|
C20207780_decoy
|
MK14
|
Decoy
| 0
| -8.06533
| -5.47
| -2.86
| -3.954128
| 193,015
|
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