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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)(C)OC(=O)N1CCc2[nH]/c(=N/C(=O)c3ccc(=O)[nH]c3)sc2C1
|
C22528120_decoy
|
WEE1
|
Decoy
| 0
| -6.99446
| -8.86
| -0.43
| -14.318146
| 112,263
|
CN1C(=O)[C@@H]2[C@H](N=C(Oc3cccc(/C=C(\C#N)C4[NH+]=c5ccccc5=[NH+]4)c3)N2C)N(C)C1=O
|
C39770425_decoy
|
MK14
|
Decoy
| 0
| -7.16018
| -6.77
| -3.3
| -4.720354
| 158,588
|
Cc1nc(Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cs1
|
C31811350_decoy
|
CXCR4
|
Decoy
| 0
| -5.84955
| -6.98
| -1.52
| -2.93771
| 85,597
|
CCCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)Nc3ccc(SC)cc3)c1)NC(=O)CCC2=O
|
C65011143_decoy
|
MK14
|
Decoy
| 0
| -7.31589
| -7.2
| -4.56
| -4.844662
| 184,671
|
CCCC12CN3CC(C)(CN(C1)C3c1c[nH]c3ccc(OC)cc13)C2
|
C19333624_decoy
|
MK14
|
Decoy
| 0
| -6.1207
| -4.7
| -4.3
| -2.849565
| 185,617
|
N#Cc1ccc(C(=O)NNC(=O)NCC2([NH+]3CCSCC3)CCCC2)cc1
|
C61865226_decoy
|
WEE1
|
Decoy
| 0
| -7.79308
| -8.89
| -2.57
| -10.808322
| 117,029
|
Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
|
C14277731_decoy
|
WEE1
|
Decoy
| 0
| -8.82433
| -9.04
| -2.44
| -6.634996
| 116,411
|
CC(C)[C@@H](NC(=O)NCC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1
|
C10494344_decoy
|
MK14
|
Decoy
| 0
| -6.74412
| -5.11
| -1.3
| -3.711294
| 188,180
|
COc1ccc(-n2cnc3c2N=C(O)C[C@H]3c2ccc(F)cc2)c(OC)c1
|
C40267401_decoy
|
MK14
|
Decoy
| 0
| -9.99942
| -5.23
| -0.2
| -4.334662
| 176,766
|
[NH3+]C[C@H](Oc1ccc(Cl)c2cccnc12)c1cc(Br)cs1
|
C43288818_decoy
|
MK14
|
Decoy
| 0
| -8.93579
| -4.1
| -1.68
| -3.685201
| 169,792
|
O=S1(=O)N=C(c2ccccc2)C[C@H](c2ccccc2)N1
|
C06575744_decoy
|
MK14
|
Decoy
| 0
| -7.10957
| -6.53
| 0.39
| -4.366072
| 163,676
|
Cc1ccc(C(C)C)c(OCC(=O)NNC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)c1
|
C10506036_decoy
|
MK14
|
Decoy
| 0
| -8.5804
| -5.71
| -1.56
| -5.073021
| 168,829
|
CCOc1ccccc1[C@@H]1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[C@H]2C=CC[C@@H]21
|
C14545431_decoy
|
MK14
|
Decoy
| 0
| -6.97511
| -5.03
| -0.87
| -3.294771
| 174,744
|
COc1ccc(OC[C@@H](C)NC(=O)[C@@H]2CCC[NH+](Cc3ccc(Br)cc3)C2)cc1
|
C44908552_decoy
|
MK14
|
Decoy
| 0
| -8.29179
| -4.79
| -1.9
| -4.913358
| 171,007
|
CC1=C2[C@@H](c3cccc(Cl)c3Cl)CC(=O)N[C@@H]2N(C2[NH+]=c3ccccc3=[NH+]2)N1
|
C63699054_decoy
|
MK14
|
Decoy
| 0
| -7.52938
| -4.87
| -0.54
| -2.897781
| 159,800
|
COc1ccc(C(=O)NNC(=S)NC(=O)c2cc(Br)ccc2OCCC(C)C)cc1
|
C14651226_decoy
|
WEE1
|
Decoy
| 0
| -9.28866
| -7.98
| -1.04
| -9.17979
| 113,718
|
COc1cc([C@@H]2Nc3ccccc3C(=O)N2Cc2ccc(C)cc2)cc2c1OCCO2
|
C07363768_decoy
|
MK14
|
Decoy
| 0
| -6.22865
| -5.2
| -1.82
| -3.117643
| 174,575
|
Brc1cc(CNc2ccc3c(c2)OCCCO3)oc1Br
|
C50358303_decoy
|
MK14
|
Decoy
| 0
| -8.83761
| -4.55
| -0.86
| -3.695107
| 158,909
|
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccc(O)c2)cc1
|
C18276052_decoy
|
MK14
|
Decoy
| 0
| -5.70499
| -5.05
| -1.3
| -2.804001
| 165,544
|
CC(=O)OCC(=O)[C@@H]1CC[C@]2(O)[C@H]3CC[C@@]4(O)C[C@@H](OC(C)=O)CC[C@]4(COC(C)=O)[C@@H]3CC[C@@]12C
|
C39942652_decoy
|
MK14
|
Decoy
| 0
| -8.23336
| -1
| -2.17
| -2.175618
| 164,063
|
CNS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)cc1
|
C18013426_decoy
|
MK14
|
Decoy
| 0
| -8.14665
| -5.34
| -2.19
| -2.842695
| 193,096
|
O=C1NC(=O)/C(=C/c2ccc3oc4ccccc4c3c2)S1
|
C01444263_decoy
|
MK14
|
Decoy
| 0
| -6.70936
| -4.72
| -1.97
| -2.591614
| 170,625
|
Cc1ccc(NC(=O)CN(C)C(=O)[C@@H](C)[NH2+][C@@H](C)c2ccccc2Br)cc1
|
C24922956_decoy
|
MK14
|
Decoy
| 0
| -5.85587
| -5.08
| -2.55
| -3.278046
| 171,943
|
O=C1c2ccccc2N[C@H](c2cc(Cl)cc([N+](=O)[O-])c2O)N1C[C@H]1CCCO1
|
C12555013_decoy
|
MK14
|
Decoy
| 0
| -6.79155
| -4.91
| -2.74
| -3.238972
| 182,153
|
Cc1c(C(N)=O)sc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)c1C#N
|
C17079174_decoy
|
MK14
|
Decoy
| 0
| -6.18413
| -5.39
| -1.52
| -3.019256
| 166,491
|
CCCCCOc1cc([C@@H](C[NH3+])[NH+]2CCCCC2)ccc1OC
|
C32077490_decoy
|
CXCR4
|
Decoy
| 0
| -8.10613
| -6.91
| -2.8
| -8.199244
| 82,936
|
Nc1c(Nc2cccc3ncccc23)ncnc1Oc1ccc(Br)cc1
|
C40797069_decoy
|
MK14
|
Decoy
| 0
| -8.62945
| -5.29
| -0.75
| -4.254173
| 165,109
|
CC1=NN(CC[NH+]2CCCCC2)c2nc3c(c(=O)n(CC[NH+]4CCCCC4)c(=O)n3C)n2[C@H]1C
|
C09707535_decoy
|
MK14
|
Decoy
| 0
| -7.8521
| -4.96
| -2.13
| -3.523396
| 158,575
|
CC[C@@H](C)c1ccc(N[C@H](c2cccnc2)c2ccc3ccc(C)nc3c2O)cc1
|
C54200424_decoy
|
MK14
|
Decoy
| 0
| -6.80091
| -6.14
| -2.38
| -3.628199
| 169,165
|
Cc1ccc(C2=N[C@@H](NC(=O)CCc3nc(CS[C@@H]4[NH+]=c5ccc(C)cc5=[NH+]4)no3)SC2)cc1
|
C64604225_decoy
|
MK14
|
Decoy
| 0
| -9.62838
| -5.78
| -2.66
| -5.883596
| 167,421
|
O=C(Nc1cccc(SC(F)F)c1)c1n[nH]c2ccc([N+](=O)[O-])cc12
|
C66782587_decoy
|
MK14
|
Decoy
| 0
| -7.10511
| -5.21
| -1.73
| -3.496535
| 182,268
|
COc1cccc2c1N[C@@H](c1c(OC)ccc3ccccc13)[C@@H]1CC=C[C@H]21
|
C14544192_decoy
|
MK14
|
Decoy
| 0
| -5.30825
| -5.74
| -3
| -2.83731
| 159,946
|
CCC[NH+](CCC)Cc1c(O)cc(C)c2c1O/C(=C\C=C\c1ccccc1)C2=O
|
C41584456_decoy
|
MK14
|
Decoy
| 0
| -7.98503
| -4.88
| -2.84
| -4.364543
| 167,264
|
O[C@H](C[NH+](Cc1ccccc1)C[C@H](O)[C@@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1
|
C38211800_decoy
|
MK14
|
Decoy
| 0
| -6.20735
| -6.26
| -1.68
| -3.578253
| 188,321
|
N#Cc1c(Cl)ncc2c1Nc1ccccc1[C@H]2c1c[nH]c2ccccc12
|
C05101065_decoy
|
MK14
|
Decoy
| 0
| -5.99435
| -6.25
| -0.99
| -2.807069
| 187,431
|
O=C1[NH+]=c2cc3c(cc2=C[C@H]1CNc1ccc(CCc2nc4ccccc4[nH]2)cc1)OCO3
|
C38789157_decoy
|
MK14
|
Decoy
| 0
| -8.03786
| -7.57
| -1.6
| -5.333995
| 190,246
|
CC(=O)Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccc([N+](=O)[O-])c1)N2
|
C05283600_decoy
|
MK14
|
Decoy
| 0
| -5.53486
| -5.95
| -1.88
| -2.980538
| 193,575
|
O=C(NC[C@@H]1COc2ccccc2O1)c1ccc(C[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)[nH]c1=O
|
C14992363_decoy
|
MK14
|
Decoy
| 0
| -9.84694
| -5.95
| -2.35
| -5.483967
| 163,381
|
Brc1ccc(/C=[NH+]/CCCC/[NH+]=C/c2ccc(Br)cc2)cc1
|
C16400322_decoy
|
CXCR4
|
Decoy
| 0
| -8.97002
| -5.31
| -3.14
| -5.632425
| 83,565
|
Cc1ccc2nc(Nc3nc(C)c(Cc4cccc5ccccc45)c(=O)[nH]3)nc(C)c2c1
|
C04702836_decoy
|
MK14
|
Decoy
| 0
| -8.85998
| -6.49
| -1.49
| -4.717682
| 180,423
|
CCc1ccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCCC[NH+]2CCCC2)cc1
|
C03670349_decoy
|
MK14
|
Decoy
| 0
| -7.45305
| -4.1
| -1.25
| -3.511408
| 190,323
|
O=C(C1CCN(C2[NH+]=c3ccccc3=[NH+]2)CC1)N1CCN(c2cccc(Cl)c2)CC1
|
C63694921_decoy
|
CXCR4
|
Decoy
| 0
| -9.7422
| -9.36
| -2.93
| -6.91228
| 83,621
|
CNC(=O)NNS(=O)(=O)c1ccc(SC(F)(F)F)cc1
|
C49151984_decoy
|
MK14
|
Decoy
| 0
| -7.40308
| -4.57
| -0.17
| -3.79355
| 165,151
|
Cc1cccc(C)c1OCc1nnc(S[C@@H](C)C(=O)Nc2ccccc2C(C)C)n1N
|
C21629195_decoy
|
MK14
|
Decoy
| 0
| -8.4383
| -5.66
| -2.99
| -5.126395
| 190,447
|
CC[NH+](CC)[C@@H](CNC(=O)[C@@H]1C=c2ccccc2=[NH+]C1=O)Cc1ccccc1
|
C63405646_decoy
|
CXCR4
|
Decoy
| 0
| -8.40602
| -7.84
| -1.59
| -8.086418
| 85,268
|
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CC(=O)N(C3=CCCCC3)C3CC3)CC2)cc1
|
C13128662_decoy
|
MK14
|
Decoy
| 0
| -8.80145
| -6.02
| -3.23
| -4.981585
| 163,951
|
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1
|
C08744510_decoy
|
CXCR4
|
Decoy
| 0
| -10.7215
| -9.75
| -2.58
| -9.607643
| 84,190
|
NC(=O)c1ccc(C[NH+]2CCC3(CC2)CC(=O)c2ccc4ccccc4c2O3)cc1
|
C39227175_decoy
|
MK14
|
Decoy
| 0
| -8.01375
| -6.19
| -1.76
| -3.719345
| 160,888
|
CC[C@@H](C)N1C(=O)NC(=O)/C(=C\Nc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O
|
C09433905_decoy
|
MK14
|
Decoy
| 0
| -6.5508
| -6.01
| -3
| -3.379083
| 193,187
|
COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccnc2)c1
|
C13568638_decoy
|
MK14
|
Decoy
| 0
| -6.90498
| -5.04
| -1.44
| -3.282386
| 175,486
|
O=c1[nH]c2ccc(/N=C/c3cc(Cc4ccccc4Cl)cc(Cl)c3O)cc2[nH]1
|
C06402699_decoy
|
MK14
|
Decoy
| 0
| -9.77763
| -5.34
| -1.44
| -3.937019
| 191,366
|
CC(C)COC[C@@H](O)CNC(=O)NCc1ccccc1C[NH+]1CCC(C)CC1
|
C45777571_decoy
|
MK14
|
Decoy
| 0
| -8.88295
| -5.07
| -1.56
| -3.621599
| 183,393
|
CC(=O)N1CCN(C(=O)c2coc(C[NH+](Cc3ccc(C(C)(C)C)cc3)Cc3ccc4c(c3)OCO4)n2)CC1
|
C36061544_decoy
|
MK14
|
Decoy
| 0
| -7.28581
| -6.51
| -3.19
| -5.430091
| 162,851
|
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2)C(C#N)=C(N)O1
|
C00705927_decoy
|
MK14
|
Decoy
| 0
| -5.3352
| -5.68
| -0.74
| -3.03935
| 186,875
|
CCCCC/C=C/C(=O)N(Cc1ccc(C)o1)[C@@H](C(=O)NC1CCCCC1)c1c(OC)ccc2ccccc12
|
C36557479_decoy
|
MK14
|
Decoy
| 0
| -5.73973
| -5.1
| -4.18
| -4.260487
| 180,543
|
Cc1cc(Br)c(NC(=O)C[NH+](CCCO)C(C)C)c(Br)c1
|
C50105919_decoy
|
MK14
|
Decoy
| 0
| -6.87803
| -3.56
| -1.23
| -3.163902
| 157,808
|
Cc1cc(NCc2cc(F)ccc2[N+](=O)[O-])ccc1Br
|
C35308035_decoy
|
MK14
|
Decoy
| 0
| -6.52525
| -7.34
| -0.28
| -7.149068
| 188,753
|
C[NH+]1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2ccc(Br)cc2)C1
|
C20927271_decoy
|
MK14
|
Decoy
| 0
| -7.46864
| -5.17
| -1.98
| -3.644278
| 166,634
|
CC1(C)[C@H]2CC=C(C[NH+](CCCc3ccccc3)CCN3CCN(C(=O)NC4CCCCC4)CC3)[C@@H]1C2
|
C35096486_decoy
|
MK14
|
Decoy
| 0
| -7.97635
| -6.05
| -4.2
| -4.041564
| 162,645
|
Cc1cc(C)cc(-n2c(C)c(C)n3c4c(=O)n(C[C@H](C)CNc5ccccc5N)c(=O)n(C)c4nc23)c1
|
C10048492_decoy
|
MK14
|
Decoy
| 0
| -6.53492
| -5.68
| -1.79
| -3.45589
| 181,881
|
Cc1cc(C)n2nc(C(=O)OCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)nc2n1
|
C13097381_decoy
|
MK14
|
Decoy
| 0
| -8.9658
| -5.9
| -1.78
| -4.98091
| 181,834
|
Cc1ccc2c(c1)=C(CCN1C[C@H](C(=O)Nc3ccccc3C(=O)NCc3ccccc3)CC1=O)C[NH+]=2
|
C63557881_decoy
|
MK14
|
Decoy
| 0
| -8.47828
| -7.45
| -2.04
| -7.060232
| 174,317
|
COc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccc4c(c3)OCCO4)cc2c1
|
C00924880_decoy
|
MK14
|
Decoy
| 0
| -8.8463
| -5.83
| -2.34
| -5.297682
| 192,972
|
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)N(CCC#N)c3ccccc3)C2=O)cc1
|
C31637252_decoy
|
MK14
|
Decoy
| 0
| -6.43127
| -5.76
| -2.05
| -4.31579
| 170,152
|
COc1ccc(/C=C/C(=O)c2cc(C[NH+](C)C)c(O)c(C[NH+](C)C)c2)cc1
|
C06374819_decoy
|
CXCR4
|
Decoy
| 0
| -8.38549
| -6.15
| -1.09
| -7.016297
| 85,488
|
C[NH+](C)CCN[C@H](NC(=O)c1cc2ccccc2oc1=O)C(Cl)(Cl)Cl
|
C39916792_decoy
|
MK14
|
Decoy
| 0
| -7.96962
| -4.29
| -1.29
| -5.031117
| 192,503
|
CC[C@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]1(N[C@@H]2Cc2ccccc2)C(=O)Nc2c(Cl)cccc21
|
C16022191_decoy
|
MK14
|
Decoy
| 0
| -6.84693
| -5.29
| -2.42
| -3.270316
| 175,509
|
CC1=C(C(=O)OC(C)C)C(c2ccc(-c3cccc(Br)c3)o2)C(C(=O)OC(C)C)=C(C)N1
|
C20841612_decoy
|
MK14
|
Decoy
| 0
| -6.49037
| -4.57
| -3.56
| -3.319606
| 184,889
|
CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2cc(C)cc(C)c2)nc1[O-]
|
C64774488_decoy
|
WEE1
|
Decoy
| 0
| -9.09928
| -9.9
| -2.76
| -8.529197
| 112,900
|
NNC(=O)c1csc(N/N=C(/CC(=O)c2ccc(Br)cc2)C(F)(F)F)n1
|
C01414998_decoy
|
MK14
|
Decoy
| 0
| -8.10329
| -7.43
| -0.67
| -5.75128
| 159,530
|
O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCS(=O)(=O)c1nnc[nH]1
|
CHEMBL472209_active
|
WEE1
|
Active
| 1
| -11.3534
| -12.95
| -0.44
| -21.265688
| 110,817
|
CCCC[NH+](C)[C@@H](C[NH3+])c1cc(Cl)c(OC)c(OC)c1
|
C32066835_decoy
|
CXCR4
|
Decoy
| 0
| -8.18577
| -6.65
| -1.19
| -10.856707
| 83,037
|
CCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)c1cc(C)c(C)cc1C
|
C02377215_decoy
|
MK14
|
Decoy
| 0
| -6.77355
| -7.49
| -3.95
| -4.329168
| 186,827
|
O=C(C[NH2+]C(c1ccccc1)c1ccccc1)N1c2ccccc2NC(=O)C12CCCC2
|
C09836261_decoy
|
MK14
|
Decoy
| 0
| -4.44015
| -5.54
| -3.06
| -2.607729
| 168,730
|
O=[N+]([O-])c1ccc(Cl)cc1Oc1ccc(Br)cn1
|
C51625619_decoy
|
MK14
|
Decoy
| 0
| -7.5725
| -4.13
| -0.33
| -3.270961
| 185,757
|
COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc1OCc1ccccc1
|
C12349350_decoy
|
MK14
|
Decoy
| 0
| -7.81515
| -6.9
| -0.99
| -4.38294
| 166,586
|
CC[C@@H](C)c1ccc(OCCn2cccc2/C=C2\C(=O)N=C([O-])N(c3ccc(OC)c(Cl)c3)C2=O)cc1
|
C08914946_decoy
|
MK14
|
Decoy
| 0
| -9.83388
| -6.11
| -2.69
| -5.033604
| 186,120
|
COc1cc(/C=C2\N=C3SCN(C4CCCC4)CN3C2=O)cc(OC)c1OC
|
C35682134_decoy
|
MK14
|
Decoy
| 0
| -7.51326
| -5.05
| -1.18
| -4.408612
| 174,546
|
O=S(=O)(NO)c1ccc(I)cc1
|
C05570003_decoy
|
MK14
|
Decoy
| 0
| -6.11801
| -4.81
| -1.74
| -2.550449
| 158,926
|
Cc1sc2nc(Sc3cnc4ccccc4n3)n(C)c(=O)c2c1C
|
C41872804_decoy
|
MK14
|
Decoy
| 0
| -8.10882
| -4.48
| -0.73
| -3.007776
| 188,453
|
COc1ccc(OC)c(C2=NN3[C@@H](NN[C@H]3[C@@H]3C=C(C)N=N3)SC2)c1
|
C38965568_decoy
|
MK14
|
Decoy
| 0
| -5.242
| -7.38
| -1.03
| -3.984333
| 182,194
|
NC(=O)CC[C@H]1CCCN(C(=O)NC[C@@H]2CCC[NH+](Cc3cccs3)C2)C1
|
C66121787_decoy
|
MK14
|
Decoy
| 0
| -9.891
| -4.66
| -3.24
| -4.401594
| 183,413
|
Cc1cc2nc3s/c(=C/c4cc5ccccc5[nH]c4=O)c(=O)n3c2cc1C
|
C58962470_decoy
|
MK14
|
Decoy
| 0
| -9.26151
| -5.06
| -0.91
| -3.737556
| 174,112
|
C[NH+](CC(=O)NC1CC[NH+](C2CC2)CC1)CC12CC3CC(CC(C3)C1)C2
|
C42684021_decoy
|
MK14
|
Decoy
| 0
| -7.24443
| -5.06
| -2.65
| -3.702801
| 160,535
|
Cc1ccc2c(c1)c(-c1ccccc1)c(-c1ccccc1)n2C[C@@H](O)C[NH2+]Cc1ccco1
|
C08983454_decoy
|
MK14
|
Decoy
| 0
| -5.4502
| -5.12
| -1.84
| -3.066687
| 164,728
|
N#CC1=C(N)Oc2cc(OC(=O)c3ccc(Cl)cc3)ccc2[C@H]1c1c(F)cccc1Cl
|
C38680182_decoy
|
MK14
|
Decoy
| 0
| -9.06441
| -5.39
| -2.87
| -3.887971
| 176,260
|
C[C@H]1C[C@H](C)CN(C(=O)c2ccccc2NC(=O)c2cccc(NC(=O)OC(C)(C)C)c2)C1
|
C46716857_decoy
|
WEE1
|
Decoy
| 0
| -8.43303
| -10.26
| -1.42
| -10.577681
| 110,996
|
CC(=O)c1cc2c(cc1NC(=O)C[NH2+][C@@H](c1ccc(F)cc1)c1cccs1)OCO2
|
C24838125_decoy
|
WEE1
|
Decoy
| 0
| -8.89909
| -9.15
| -4.8
| -9.684295
| 111,018
|
COc1c(C)cnc(CNC(=O)NC[C@]2(O)CCCc3ccccc32)c1C
|
C66925782_decoy
|
MK14
|
Decoy
| 0
| -8.41318
| -5.31
| -2.19
| -4.336129
| 160,516
|
Cc1cc(O)c(C[NH+]2C[C@H](C)C[C@@H](C)C2)c2c1C(=O)/C(=C/c1cc3cc(Br)ccc3o1)O2
|
C09575567_decoy
|
MK14
|
Decoy
| 0
| -7.95425
| -5.69
| -1.78
| -3.532285
| 187,927
|
CCc1ccccc1NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@@H](C)C3
|
C02614272_decoy
|
MK14
|
Decoy
| 0
| -10.3312
| -6.4
| -4.27
| -4.86733
| 172,977
|
C[NH+](Cc1ccccc1[N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)C1CCCCC1
|
C58791166_decoy
|
MK14
|
Decoy
| 0
| -9.15511
| -4.93
| -3.53
| -5.123981
| 192,618
|
O=C(NCc1ccccc1F)[C@@H]1C[C@@H]2CCC[NH+]2[C@]12C(=O)Nc1ccccc12
|
C06894717_decoy
|
MK14
|
Decoy
| 0
| -4.91671
| -6.18
| -3.27
| -3.032234
| 176,774
|
CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1
|
C01058575_decoy
|
MK14
|
Decoy
| 0
| -6.9037
| -4.3
| -3.08
| -3.336246
| 183,980
|
CC(C)C1=[NH+][C@H](c2cc(Cl)c3c(c2)OCCO3)C(=[NH2+])N1C
|
C50998310_decoy
|
MK14
|
Decoy
| 0
| -6.70622
| -7.63
| -1.38
| -6.067023
| 159,158
|
CCCN(C(=O)c1cccc(O)c1O)[C@H](C(=O)NC1CCCCC1)c1cc2ccccc2c2ccccc12
|
C36571252_decoy
|
MK14
|
Decoy
| 0
| -6.60225
| -6.11
| -4.1
| -3.884853
| 183,353
|
Cc1ccc(C)n1-c1sc2c(c1C(=O)NNC(=O)c1ccccc1)CCCC2
|
C01027678_decoy
|
MK14
|
Decoy
| 0
| -7.21468
| -5.48
| -1.96
| -4.485931
| 177,674
|
COc1ccc(-c2n[nH]cc2C[NH2+]C[C@@H]2Cc3ccccc3CN2C)c(F)c1
|
C23095258_decoy
|
MK14
|
Decoy
| 0
| -7.94797
| -5.58
| -1.22
| -5.011638
| 169,430
|
CC(=NNC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1
|
C01052003_decoy
|
MK14
|
Decoy
| 0
| -7.53948
| -5.93
| -1.66
| -5.040973
| 185,222
|
NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
|
CHEMBL1088913_active
|
CXCR4
|
Active
| 1
| -8.48678
| -7.96
| -1.66
| -9.294842
| 82,605
|
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