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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(Cl)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1
|
C26456482_decoy
|
WEE1
|
Decoy
| 0
| -7.39076
| -5.12
| -2.17
| -4.780193
| 115,180
|
CCC[NH2+]Cc1cccc(Br)c1O[C@@H](C)C(N)=O
|
C42411781_decoy
|
CXCR4
|
Decoy
| 0
| -7.53408
| -6.38
| -4.32
| -4.067306
| 84,561
|
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)/N=c1\[nH]c3c(s1)C[NH+](Cc1ccccc1)CC3)C2=O
|
C49765421_decoy
|
MK14
|
Decoy
| 0
| -7.07001
| -5.71
| -1.52
| -3.447753
| 176,903
|
C=CCN1C(=O)S/C(=C\c2cccc3ccccc23)C1=O
|
C02815314_decoy
|
MK14
|
Decoy
| 0
| -7.67784
| -7.82
| -1.36
| -11.492213
| 171,525
|
CC(C)Cc1ccc([C@@H](C)C(=O)NC(=S)Nc2cccc(C(=O)NC(C)(C)C)c2)cc1
|
C66200111_decoy
|
MK14
|
Decoy
| 0
| -8.35614
| -3.33
| -2.99
| -3.501719
| 178,768
|
C[C@@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1
|
C14866524_decoy
|
MK14
|
Decoy
| 0
| -8.62215
| -5.37
| -2.62
| -5.425496
| 184,068
|
Cc1cccc(N/C(=N\C(=O)c2ccc(Br)cc2)NCCC2=c3ccccc3=[NH+]C2)c1
|
C63588691_decoy
|
MK14
|
Decoy
| 0
| -8.99368
| -7.54
| -3.84
| -5.272201
| 189,713
|
O=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CSC2(CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)[NH2+]1
|
C35768258_decoy
|
WEE1
|
Decoy
| 0
| -9.39234
| -8.07
| -3.31
| -7.430608
| 113,781
|
[NH3+][C@@H]1CCCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)C1
|
C20432626_decoy
|
MK14
|
Decoy
| 0
| -9.00391
| -4.26
| -4.94
| -2.866497
| 158,774
|
COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)[NH+](Cc3cccnc3)Cc3ccco3)cc2c1
|
C06162893_decoy
|
MK14
|
Decoy
| 0
| -6.14755
| -5.7
| -3.98
| -3.529836
| 181,531
|
C[C@H](CCc1ccccc1)NC(=O)c1ccc(C[NH+](Cc2ccc(Br)cc2)C2CCCCC2)o1
|
C35226652_decoy
|
MK14
|
Decoy
| 0
| -8.45572
| -3.44
| -1.81
| -3.629834
| 175,793
|
Cc1cc(=O)[nH]c(S[C@@H](C)C(=O)c2ccc(Cl)cc2Cl)n1
|
C37354384_decoy
|
MK14
|
Decoy
| 0
| -8.24696
| -4.64
| -1.74
| -4.498724
| 185,597
|
COc1ccc2c(c1)OC(=O)[C@H](CCC(=O)NCCC1=c3cc(F)ccc3=[NH+]C1)[C@H]2C
|
C63490739_decoy
|
MK14
|
Decoy
| 0
| -8.46399
| -6.77
| -3.12
| -5.750429
| 192,364
|
CC[NH+](CC)[C@H]1CCN([C@@H](C[NH3+])c2ccc(SC)cc2)C1
|
C62978354_decoy
|
CXCR4
|
Decoy
| 0
| -8.99216
| -5.64
| -0.96
| -6.56563
| 83,177
|
Cc1ccsc1CNc1snc(Cl)c1C#N
|
C47405350_decoy
|
MK14
|
Decoy
| 0
| -7.93619
| -6.37
| -1.76
| -7.215355
| 185,813
|
COc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccccc2F)cc1OC
|
C22389161_decoy
|
MK14
|
Decoy
| 0
| -6.21669
| -5.15
| -3.91
| -3.627312
| 166,343
|
CC(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2
|
C02136165_decoy
|
MK14
|
Decoy
| 0
| -9.44162
| -5.09
| -1.53
| -3.97687
| 158,922
|
CC[C@@H](C)[NH+](C)CCNC(=O)N1CCC(CC(=O)N2CC[NH+](CC)CC2)CC1
|
C66703138_decoy
|
MK14
|
Decoy
| 0
| -8.40016
| -4.62
| -2.7
| -3.964005
| 161,719
|
COC(=O)[C@H]1CC2=c3ccccc3=[NH+][C@@H]2[C@H](c2ccc(OC)c(CSc3nc4ccccc4s3)c2)N1
|
C63362906_decoy
|
MK14
|
Decoy
| 0
| -8.31361
| -5.41
| -2.76
| -4.055971
| 172,513
|
CC(C)NC(=O)CCNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
|
C47510668_decoy
|
MK14
|
Decoy
| 0
| -4.36164
| -4.59
| -1.2
| -3.34232
| 191,600
|
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(N)=C(C#N)C(C(F)(F)F)(C(F)(F)F)C4=C3CCC4)cc2)n1
|
C01271167_decoy
|
MK14
|
Decoy
| 0
| -7.1341
| -6.13
| -1.4
| -4.517967
| 181,923
|
CN(C)c1ccc([C@H](CNC(=O)C(=O)NCCc2ccc(Cl)cc2)N2CCc3ccccc32)cc1
|
C10128973_decoy
|
MK14
|
Decoy
| 0
| -8.99644
| -6.36
| -2.86
| -5.231615
| 183,730
|
Cn1cc(Cl)cc1C(=O)NNC(=O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2
|
C44379101_decoy
|
MK14
|
Decoy
| 0
| -9.2344
| -5.36
| -1.63
| -4.109288
| 191,700
|
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](c3ccccc3)CC2)cc1
|
C66937534_decoy
|
MK14
|
Decoy
| 0
| -8.8962
| -5.44
| -2.49
| -3.910414
| 173,766
|
O=C(NC[C@H]1CCCO1)[C@@H](c1cccs1)N(Cc1ccccc1Cl)C(=O)c1ccc(-c2ccccc2)[nH]1
|
C00885894_decoy
|
MK14
|
Decoy
| 0
| -8.42854
| -5.3
| -3.79
| -4.096539
| 164,488
|
CC1CC[NH+](C[C@H](O)CNC(=O)N[C@@H](c2ccc(F)cc2)[C@@H]2CCCO2)CC1
|
C67631014_decoy
|
MK14
|
Decoy
| 0
| -8.73945
| -2.23
| -1.02
| -4.351424
| 159,621
|
COc1ccc([C@@H]([NH3+])c2ccc3c(c2)CCCO3)cc1Br
|
C38074145_decoy
|
MK14
|
Decoy
| 0
| -6.86709
| -8.48
| -2.02
| -4.069943
| 165,849
|
COc1ccc(OC)c([C@H]2[NH2+][C@@H](c3cc(OC)ccc3OC)[C@@H](C)C(O)(c3ccc(F)cc3)[C@@H]2C)c1
|
C15768956_decoy
|
WEE1
|
Decoy
| 0
| -7.78661
| -6.23
| -3.57
| -4.771448
| 115,846
|
CCc1nc2sc([C@@H](c3cccc(Cl)c3)N3CCN(c4ccccc4F)CC3)c(O)n2n1
|
C22854818_decoy
|
MK14
|
Decoy
| 0
| -9.34402
| -4.78
| -2.87
| -4.034672
| 185,900
|
CCc1c(C)nn(CC[NH2+]C[C@]2(O)CCC[NH+]3CCCC[C@@H]32)c1C
|
C63847599_decoy
|
CXCR4
|
Decoy
| 0
| -9.03293
| -7.5
| -0.8
| -8.112271
| 83,727
|
C[C@@H](O)c1ccc(-c2ccc(C[NH2+]CCc3ccc(S(N)(=O)=O)cc3)o2)cc1
|
C07541052_decoy
|
MK14
|
Decoy
| 0
| -9.04978
| -5.14
| -2.45
| -4.607184
| 183,627
|
O=C(CSc1nnc2n1[C@@H](c1ccco1)Nc1ccccc1-2)NCC1[NH+]=c2ccccc2=[NH+]1
|
C64032250_decoy
|
MK14
|
Decoy
| 0
| -9.10743
| -6.44
| -3.03
| -4.444679
| 163,566
|
CC[NH2+][C@@H](c1cc2c(cc1Br)OCCCO2)C1CC1
|
C35556950_decoy
|
MK14
|
Decoy
| 0
| -6.20812
| -1.65
| -1.64
| -2.118974
| 192,233
|
NC(=S)N1N=C2/C(=C/c3ccc(Cl)cc3)CCC[C@@H]2[C@H]1c1ccc(Cl)cc1
|
C04256404_decoy
|
MK14
|
Decoy
| 0
| -10.4279
| -4.53
| -1.29
| -4.040204
| 159,988
|
CC(=O)c1ccc(OCC(=O)/N=c2\[nH]c3cc(Cl)ccc3n2C)cc1
|
C63981777_decoy
|
MK14
|
Decoy
| 0
| -7.97524
| -6.92
| -1.14
| -4.541785
| 176,767
|
Cc1ccc(CSc2nc3ccc(NC(=O)CSc4nnnn4C)cc3s2)c(C)c1
|
C59855814_decoy
|
MK14
|
Decoy
| 0
| -9.16903
| -5.57
| -2.18
| -4.451037
| 184,818
|
Cc1ccc(NC(=O)COC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)c(C)c1
|
C05365270_decoy
|
MK14
|
Decoy
| 0
| -6.9559
| -5.47
| -2.72
| -3.417557
| 182,625
|
C[C@H]([NH3+])Cc1cc2c(cc1OCc1sccc1Br)OCO2
|
C43677198_decoy
|
MK14
|
Decoy
| 0
| -5.89944
| -4.27
| -1.33
| -2.703487
| 173,651
|
O=C([O-])/C=C/c1ccc(S(=O)(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)cc1
|
C13239794_decoy
|
WEE1
|
Decoy
| 0
| -7.94675
| -6.73
| -2.22
| -5.854955
| 116,458
|
Cc1ccccc1NC(=O)c1cc2ccccc2o/c1=[NH+]\NS(=O)(=O)c1ccccc1
|
C20323505_decoy
|
MK14
|
Decoy
| 0
| -8.02482
| -6.61
| -2.67
| -3.823604
| 168,984
|
CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1
|
C21721921_decoy
|
MK14
|
Decoy
| 0
| -5.78627
| -5.36
| -1.24
| -3.05041
| 176,691
|
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc(Br)c1OCc1cccc(C)c1
|
C40914089_decoy
|
MK14
|
Decoy
| 0
| -8.18444
| -6.3
| -2.77
| -3.707222
| 189,314
|
CC(C)[C@@H](C[NH2+]Cc1ccc(I)o1)N1CC[NH+](C)CC1
|
C40770272_decoy
|
MK14
|
Decoy
| 0
| -8.1651
| -4.61
| -0.62
| -2.970618
| 160,440
|
COc1cccc(C[NH+](C)Cc2nc(=O)c3cc(Br)cc(Br)c3[nH]2)c1OC
|
C23243313_decoy
|
MK14
|
Decoy
| 0
| -6.09094
| -6.21
| -1.72
| -3.154335
| 192,387
|
Cc1[nH]c2ccc(CNC(=O)C(=O)Nc3ccccc3C(C)C)cc2c1C
|
C65713045_decoy
|
MK14
|
Decoy
| 0
| -7.66071
| -5.74
| -1.32
| -4.503228
| 190,515
|
COc1cccc2c(=O)cc(CS[C@@H]3NN[C@@H](COc4cccc(C)c4)N3C)[nH]c12
|
C63686666_decoy
|
MK14
|
Decoy
| 0
| -7.59947
| -5.87
| -1.52
| -3.935335
| 173,921
|
OCCC/[NH+]=C/c1c(CSc2ccc(Cl)cc2)nn(-c2nc3ccccc3s2)c1O
|
C02268321_decoy
|
WEE1
|
Decoy
| 0
| -12.0292
| -7.22
| -1.77
| -9.380641
| 111,500
|
Cc1cc([C@H](C)Nc2cc3ccccc3c(=O)[nH]2)c(C)o1
|
C44730784_decoy
|
MK14
|
Decoy
| 0
| -7.20197
| -4.53
| -0.08
| -3.140784
| 176,504
|
CCc1ccc(C[NH+](C)C[C@@H](O)COc2cccc3ccccc23)cc1
|
C02644541_decoy
|
MK14
|
Decoy
| 0
| -7.7084
| -5.59
| -2.22
| -4.05772
| 165,655
|
[NH2+]=C(N/N=C/c1cccc([N+](=O)[O-])c1)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O
|
C03013174_decoy
|
MK14
|
Decoy
| 0
| -7.29212
| -7.09
| -4.43
| -7.187365
| 183,082
|
COc1ccccc1[C@@H](CNC(=O)[C@H](CCSC)NS(=O)(=O)c1ccccc1F)[NH+]1CCCC1
|
C12980106_decoy
|
MK14
|
Decoy
| 0
| -8.44204
| -4.46
| -3.06
| -3.955458
| 162,304
|
CCCCN1C(=O)[C@@]2(Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)c2ccccc21
|
C12420103_decoy
|
MK14
|
Decoy
| 0
| -6.18112
| -4.73
| -2.96
| -2.887347
| 165,484
|
Cc1cc2c(s1)c1cnn(CC[NH+](C(C)C)C(C)C)c(=O)c1n2Cc1ccc(F)cc1
|
C19126011_decoy
|
CXCR4
|
Decoy
| 0
| -8.69482
| -8.44
| -2.4
| -8.987934
| 85,755
|
Cc1ccc(N2C(=O)c3ccccc3N[C@@H]2[C@@H](C)Cc2ccc3c(c2)OCO3)cc1
|
C00643449_decoy
|
MK14
|
Decoy
| 0
| -5.64917
| -5.51
| -3.22
| -2.937356
| 175,258
|
Cc1ccc(-c2cc(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c3ccccc3n2)o1
|
C06932132_decoy
|
MK14
|
Decoy
| 0
| -5.07885
| -6.82
| -1.48
| -4.393664
| 162,926
|
CC(C)(CNC(=O)CO/N=C1\C=C[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O)[C@@H](O)C(=O)[O-]
|
C12877162_decoy
|
MK14
|
Decoy
| 0
| -6.96417
| -5.63
| -2.67
| -3.91808
| 186,176
|
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc(I)c2)NC(=O)N1
|
C00863166_decoy
|
MK14
|
Decoy
| 0
| -5.66015
| -4.83
| -1.84
| -3.059127
| 184,673
|
CCn1c(NNC(=O)Cc2noc3ccccc23)nc2ccccc2c1=O
|
C11161919_decoy
|
MK14
|
Decoy
| 0
| -5.38463
| -4.87
| -2.44
| -3.106984
| 182,181
|
O=C1N[C@@H](CC2=c3ccccc3=[NH+]C2)C(=O)N1CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1
|
C63996592_decoy
|
MK14
|
Decoy
| 0
| -7.08526
| -7.68
| -2.27
| -6.50335
| 168,670
|
O=C(O)CCn1c2ccc(O)cc2c2c3c(ccc21)C(=O)NC3=O
|
CHEMBL520182_active
|
WEE1
|
Active
| 1
| -8.41483
| -10.55
| 0.67
| -22.395237
| 110,823
|
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccs2)C2=C(CCCC2=O)N1
|
C19972801_decoy
|
MK14
|
Decoy
| 0
| -7.01564
| -4.93
| -1.42
| -3.155758
| 177,202
|
Cc1cc(C)c2c(N)c(C(=O)OCc3ccc(C(=O)N4CCCC4)cc3)sc2[nH+]1
|
C21924290_decoy
|
MK14
|
Decoy
| 0
| -6.23043
| -5.62
| -3.1
| -3.270429
| 192,515
|
CC(C)Oc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc2ccccc2c1Br
|
C14664698_decoy
|
WEE1
|
Decoy
| 0
| -9.27668
| -8.19
| -2.41
| -9.325147
| 113,720
|
CC[NH+](CC)[C@@H](CNC(=O)Cc1ccc(OCc2c(C)noc2C)cc1)c1ccccc1Cl
|
C21917445_decoy
|
MK14
|
Decoy
| 0
| -6.0797
| -4.7
| -2.36
| -3.446292
| 188,933
|
Cc1ccc2oc3c(c(=O)c2c1)[C@@H](c1ccc(C(C)(C)C)cc1)N(Cc1ccco1)C3=O
|
C02410245_decoy
|
MK14
|
Decoy
| 0
| -5.89333
| -5.34
| -3.32
| -3.204877
| 181,280
|
COc1cccc(C[NH+](C)[C@@H](c2ccc(Cl)s2)[C@H](C)[NH3+])c1
|
C43253228_decoy
|
CXCR4
|
Decoy
| 0
| -8.13243
| -7.54
| -1.34
| -7.503533
| 82,964
|
Cc1ccc(OC[C@@H](O)C[NH+](Cc2ccc(C(C)(C)C)cc2)[C@@H]2CCS(=O)(=O)C2)c(C)c1
|
C40315531_decoy
|
MK14
|
Decoy
| 0
| -7.51203
| -5.68
| -3.69
| -4.977676
| 174,353
|
CC1(C(=O)N2CCOCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)OC1
|
CHEMBL161197_active
|
MK14
|
Active
| 1
| -7.69104
| -6.44
| -3.42
| -4.108335
| 157,455
|
CC1CCC(NS(=O)(=O)CC(=O)N[C@@H]2CCC(C)(C)c3ccccc32)CC1
|
C60377102_decoy
|
MK14
|
Decoy
| 0
| -6.78592
| -4.13
| -1.52
| -3.047903
| 193,404
|
S=c1[nH]cnn1C1c2ccccc2Oc2ccccc21
|
C30836532_decoy
|
MK14
|
Decoy
| 0
| -6.68308
| -4.07
| -0.96
| -2.428054
| 163,684
|
Cc1c(Cc2ccccc2)sc(/N=C/c2ccc([N+](=O)[O-])cc2)c1C(N)=O
|
C59472694_decoy
|
MK14
|
Decoy
| 0
| -7.48863
| -5.6
| -0.65
| -4.447672
| 165,761
|
COC(=O)c1c(NC(C)=O)c2cc(NCc3nccs3)cnc2n1CCc1c[nH]c2ccccc12
|
C14741758_decoy
|
MK14
|
Decoy
| 0
| -8.35052
| -6.47
| -1.49
| -4.428975
| 191,242
|
COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)C[NH+]2Cc3ccccc3C[C@H]2C(N)=O)cc1
|
C09647338_decoy
|
MK14
|
Decoy
| 0
| -6.05283
| -6.54
| -2.36
| -3.471351
| 168,280
|
C[C@@H]1c2c(NCCc3c[nH]c4ccccc34)ncnc2S[C@@H]1C(=O)N[C@@H]1CCOC(C)(C)C1
|
C39353617_decoy
|
MK14
|
Decoy
| 0
| -8.0128
| -6.54
| -1.52
| -5.443865
| 161,808
|
Cc1ccc(S(=O)(=O)NNC(=O)c2sc(NS(=O)(=O)c3ccc(C)cc3)nc2C)cc1
|
C16847568_decoy
|
WEE1
|
Decoy
| 0
| -10.4882
| -11.05
| -2.43
| -12.676202
| 111,372
|
CC1=NC2=NC(N3CCN(c4cccc(Cl)c4)CC3)=[NH+][C@H](c3ccccc3)N2C([O-])=C1
|
C20478121_decoy
|
MK14
|
Decoy
| 0
| -7.47458
| -5.2
| -2.46
| -3.549519
| 175,037
|
C[C@@H](C[NH3+])N1CCN(c2nc(C(C)(C)C)cs2)CC1
|
C58022226_decoy
|
MK14
|
Decoy
| 0
| -8.20004
| -5.35
| -2.37
| -3.887623
| 159,006
|
O=C(NCCc1cccc(Cl)c1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
|
C22382177_decoy
|
MK14
|
Decoy
| 0
| -8.63388
| -4.83
| -1.13
| -4.604329
| 192,949
|
C[C@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)c2ccccc2S1(=O)=O
|
C10188081_decoy
|
MK14
|
Decoy
| 0
| -8.05146
| -6.44
| -3
| -5.111689
| 164,283
|
CC(C)c1cc(C2=CCN(C(=O)[C@H]3[NH2+]CC4(CC4)C[C@@H]3C(=O)NO)CC2)ccc1C#N
|
C29037886_decoy
|
WEE1
|
Decoy
| 0
| -9.09757
| -10.1
| -1.39
| -7.399931
| 117,009
|
O=C1[C@@H](Cc2ccccc2)[NH2+]C2(CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)N1Cc1ccccc1
|
C13984909_decoy
|
MK14
|
Decoy
| 0
| -8.00709
| -5.55
| -3.68
| -3.822918
| 176,215
|
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)OC)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]21C
|
C35805069_decoy
|
WEE1
|
Decoy
| 0
| -9.44771
| -8.29
| -3.87
| -5.450108
| 111,930
|
Cc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OC(=O)c4sc5ccccc5c4Cl)ccc32)cc1
|
C38686932_decoy
|
MK14
|
Decoy
| 0
| -9.73405
| -6.46
| -1.6
| -4.668685
| 187,700
|
CCc1ccccc1NCc1cc([O-])n2nc(NCc3ccc(C(C)C)cc3)nc2n1
|
C65323156_decoy
|
MK14
|
Decoy
| 0
| -7.71206
| -1.43
| -2.66
| -2.94105
| 186,271
|
CCOc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccc(Cl)cc4Cl)ccc32)c1
|
C38684866_decoy
|
MK14
|
Decoy
| 0
| -7.1945
| -7.56
| -1.64
| -5.066921
| 184,056
|
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H]([NH2+]C3CC3)C[C@@H](c3ccc(C(C)C)cc3)[NH+]21
|
C08636058_decoy
|
MK14
|
Decoy
| 0
| -7.50597
| -6.28
| -4.37
| -3.949737
| 167,025
|
Cc1cc(C)c(C(=O)[O-])c(SCC(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)n1
|
C13023264_decoy
|
WEE1
|
Decoy
| 0
| -6.95204
| -9.27
| -1.31
| -13.574466
| 112,806
|
CC(C)c1onc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCOCC2)c1
|
CHEMBL569552_active
|
MK14
|
Active
| 1
| -7.78812
| -5.13
| -0.16
| -4.238042
| 157,712
|
Cc1cc2nc(-c3ccc[nH]c3=O)n(Cc3cccc(F)c3)c2cc1C
|
C12475027_decoy
|
MK14
|
Decoy
| 0
| -5.97994
| -4.8
| -0.79
| -2.61123
| 188,769
|
CC[NH+](CC)C[C@H]1[C@H]([NH3+])c2cc(C)cc(C)c2OC1(C)C
|
C62188011_decoy
|
CXCR4
|
Decoy
| 0
| -8.33843
| -8.07
| -0.8
| -10.000997
| 83,223
|
COc1ccccc1N[C@@H](NC(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C)C(Cl)(Cl)Cl
|
C02678490_decoy
|
MK14
|
Decoy
| 0
| -9.749
| -4.72
| -2.12
| -4.422189
| 164,794
|
NC(=O)c1cccc(-c2[nH]nc3cc(Nc4ccccc4Cl)ccc23)c1
|
CHEMBL199136_active
|
MK14
|
Active
| 1
| -9.22312
| -8.44
| -0.31
| -7.667448
| 157,358
|
CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CC[NH+](C[C@@H]2C=c3ccccc3=[NH+]2)CC1
|
C64651062_decoy
|
MK14
|
Decoy
| 0
| -7.47231
| -4.68
| -3.96
| -3.472727
| 158,169
|
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCC3)C(N)=C(C#N)[C@H]2c1ccc(C(C)(C)C)s1
|
C02188808_decoy
|
MK14
|
Decoy
| 0
| -8.82691
| -5.48
| -2.4
| -3.736111
| 175,081
|
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1Nc2ccccc2S1)c1cccs1
|
C39447683_decoy
|
MK14
|
Decoy
| 0
| -8.39548
| -5.19
| -2.11
| -4.165853
| 160,604
|
CC(C)(C)CC(C)(C)NC(=O)[C@@H](c1ccc(Cl)cc1)N(C(=O)CO)c1ccccc1Cl
|
C36547857_decoy
|
MK14
|
Decoy
| 0
| -5.83764
| -4.52
| -4.04
| -3.017328
| 178,204
|
CC[NH+]1CCN(C(=O)CC2CCN(C(=O)NC[C@H](C)[NH+](CC)CC)CC2)CC1
|
C66699441_decoy
|
MK14
|
Decoy
| 0
| -8.58166
| -4.07
| -1.31
| -3.354502
| 161,717
|
CCC[C@H](C)NC(=O)[C@H]1CN(C(=O)c2c(F)ccc(C)c2F)CC12CC[NH2+]CC2
|
C39673673_decoy
|
MK14
|
Decoy
| 0
| -7.0543
| -4.17
| -3.47
| -3.432207
| 173,350
|
COc1ccc([C@@H]2[NH2+]CCc3c2[nH]c2ccccc32)cc1CSc1nnc(-c2ccccc2)o1
|
C02944619_decoy
|
MK14
|
Decoy
| 0
| -8.59049
| -7.11
| -3.11
| -5.314638
| 157,936
|
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)Nc2cc(F)ccc2C(=O)[O-])c1
|
C13428477_decoy
|
WEE1
|
Decoy
| 0
| -7.92277
| -9.01
| -2.81
| -5.203253
| 112,824
|
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