Datasets:
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HiQBind

Dataset card Data Studio Files
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PDBID
stringlengths
4
4
Resolution
stringlengths
1
13
Year
int64
1.98k
2.02k
Ligand Name
stringlengths
1
7
Ligand Chain
stringclasses
53 values
Ligand Residue Number
stringlengths
1
9
Binding Affinity Measurement
stringclasses
4 values
Binding Affinity Sign
stringclasses
6 values
Binding Affinity Value
float64
0
500M
Binding Affinity Unit
stringclasses
6 values
Log Binding Affinity
float64
-14
2.97
⌀
Binding Affinity Source
stringclasses
3 values
Binding Affinity Annotation
stringlengths
6
72
Protein UniProtID
stringlengths
6
55
⌀
Protein UniProtName
stringlengths
2
575
⌀
Ligand SMILES
stringlengths
4
352
Ligand MW
float64
44
1.82k
Ligand LogP
float64
-23.01
13.7
Ligand TPSA
float64
0
786
Ligand NumRotBond
int64
0
59
Ligand NumHeavyAtoms
int64
3
120
Ligand NumHDon
int64
0
30
Ligand NumHAcc
int64
0
56
Ligand QED
float64
0.01
0.95
5ig6
0.91
2,016
6B3
A
505
kd
=
213.7
uM
-3.670195
MOAD
Kd=213.7uM
P25440
Bromodomain-containing protein 2
O=C([O-])c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)[nH]c(=O)c1ccccc12
433.443
3.9641
102.09
4
33
2
4
0.418882
5igi
1.2
2,017
ZIT
A
402
kd
=
0.17
uM
-6.769551
MOAD
Kd=0.17uM
Q47396
Macrolide 2'-phosphotransferase
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C[N@@H+](C)[C@H](C)[C@@H](O)[C@]1(C)O
751.012
-0.9335
182.48
7
52
7
12
0.159196
5igj
1.4
2,017
CTY
A
402
kd
=
0.18
uM
-6.744727
MOAD
Kd=0.18uM
Q47396
Macrolide 2'-phosphotransferase
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
748.972
1.0226
184.11
8
52
5
13
0.222214
5igk
1.7
2,016
BMF
A
202
kd
=
41.8
nM
-7.378824
MOAD
Kd=41.8nM
O60885
Bromodomain-containing protein 4
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
404.452
2.34804
127.58
5
28
2
8
0.667879
5igl
2.1
2,016
BMF
A
1701
kd
=
42.7
nM
-7.369572
MOAD
Kd=42.7nM
Q8IZX4
Transcription initiation factor TFIID subunit 1-like
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
404.452
2.34804
127.58
5
28
2
8
0.667879
5ign
1.7
2,016
6B2
A
201
kd
=
99
nM
-7.004365
BindingDB
Kd=99nM,IC50=6200nM
Q9H8M2
Bromodomain-containing protein 9
Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12
516.063
4.31242
88.48
6
35
1
5
0.529446
5ign
1.7
2,016
6B2
B
201
kd
=
99
nM
-7.004365
BindingDB
Kd=99nM,IC50=6200nM
Q9H8M2
Bromodomain-containing protein 9
Cc1cc(=O)n(C)c2cc(N3C(=O)CC[C@H](NS(=O)(=O)CC(C)C)[C@H]3c3ccc(Cl)cc3)ccc12
516.063
4.31242
88.48
6
35
1
5
0.529446
5igp
1.6
2,017
ERY
A
402
kd
=
0.2
uM
-6.69897
MOAD
Kd=0.2uM
Q47396
Macrolide 2'-phosphotransferase
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
734.945
0.3685
195.11
7
51
6
13
0.196762
5igt
1.39
2,017
ERY
A
402
kd
=
0.2
uM
-6.69897
MOAD
Kd=0.2uM
Q47396
Macrolide 2'-phosphotransferase
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
734.945
0.3685
195.11
7
51
6
13
0.196762
5ih5
2.25
2,016
AUE
A
302
ic50
=
0.5
uM
-6.30103
MOAD
ic50=0.5uM
P48730
Casein kinase I isoform delta
Nc1nc(N)c2nc(-c3cccc(Cl)c3)c(N)nc2n1
287.714
1.4868
129.62
1
20
3
7
0.617781
5ih6
2.3
2,016
AUG
A
305
ic50
=
2.5
uM
-5.60206
MOAD
ic50=2.5uM
P48730
Casein kinase I isoform delta
Nc1nc(N)c2nc(-c3cccc(Br)c3)c(N)nc2n1
332.165
1.5959
129.62
1
20
3
7
0.616783
5ih8
1.85
2,016
6BJ
A
401
ic50
=
0.18
uM
-6.744727
MOAD
ic50=0.18uM
Q14680
Maternal embryonic leucine zipper kinase
O=C(NCc1ccccn1)c1ccc(-n2cc(-c3ccncc3)cn2)cc1
355.401
3.2593
72.7
5
27
1
5
0.596335
5ih9
1.79
2,016
6BF
A
401
kd
=
0.002
uM
-8.69897
MOAD
Kd=0.002uM
Q14680
Maternal embryonic leucine zipper kinase
C[NH+]1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CC[NH2+]CC4)cn3)cc2)CC1
434.588
0.6212
64.23
6
32
2
5
0.597218
5iha
1.96
2,016
6BE
A
401
ic50
=
0.41
uM
-6.387216
MOAD
ic50=0.41uM
Q14680
Maternal embryonic leucine zipper kinase
CC(C)COc1cnccc1-c1cnn(-c2ccc(N3CC[NH+](C)CC3)cc2)c1
392.527
2.3038
47.62
6
29
1
5
0.699392
5ihc
2.14
2,016
6BB
A
401
ic50
=
0.013
uM
-7.886057
MOAD
ic50=0.013uM
Q14680
Maternal embryonic leucine zipper kinase
Fc1ccccc1-n1cc(-c2ccncc2OCC2CC[NH2+]CC2)cn1
353.421
2.4256
56.55
5
26
1
4
0.766425
5ihh
1.35
2,016
6B5
A
201
kd
=
390
nM
-6.408935
MOAD
Kd=390.0nM
P02766,P02766
Transthyretin,Transthyretin
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1
300.266
2.5854
100.13
2
22
3
6
0.62892
5ihh
1.35
2,016
6B5
B
201
kd
=
390
nM
-6.408935
MOAD
Kd=390.0nM
P02766,P02766
Transthyretin,Transthyretin
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1
300.266
2.5854
100.13
2
22
3
6
0.62892
5ii2
2.1
2,016
LU2
A
803
kd
=
12,900
nM
-4.88941
BindingDB
Kd=12900nM
Q86U86,Q86U86
Protein polybromo-1,Protein polybromo-1
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
286.239
2.2824
111.13
1
21
4
6
0.510622
5ii2
2.1
2,016
LU2
B
802
kd
=
12,900
nM
-4.88941
BindingDB
Kd=12900nM
Q86U86,Q86U86
Protein polybromo-1,Protein polybromo-1
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
286.239
2.2824
111.13
1
21
4
6
0.510622
5iis
2.1
2,016
6CB
A
402
ki
<
0.001
uM
-9
MOAD
Ki<0.001uM
P11309
Serine/threonine-protein kinase pim-1
Cc1cc(-c2ccncc2NC(=O)c2nc(-c3ccccc3F)ccc2N)cc(N)n1
414.444
4.06982
119.81
4
31
3
6
0.462997
5ikb
2.05
2,016
KAI
A
301
kd
=
1.9
nM
-8.721246
MOAD
Kd=1.9nM
Q01812
Glutamate receptor ionotropic, kainate 4,Glutamate receptor ionotropic, kainate 4
C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]
212.225
-3.3696
96.87
4
15
1
4
0.49181
5iki
2.4
2,016
A9H
B
502
kd
=
63.84
uM
-4.194907
MOAD
Kd=63.84uM
Q06069
Cytochrome P450(MEG)
CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1
301.45
3.8715
40.13
2
22
0
2
0.776464
5ikq
2.41
2,016
JMS
A
602
ki
=
700
nM
-6.154902
BindingDB
Ki=700nM,IC50=50nM
P35354
Prostaglandin G/H synthase 2
Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl
295.145
3.40892
52.16
3
19
1
3
0.943711
5ikq
2.41
2,016
JMS
B
602
ki
=
700
nM
-6.154902
BindingDB
Ki=700nM,IC50=50nM
P35354
Prostaglandin G/H synthase 2
Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl
295.145
3.40892
52.16
3
19
1
3
0.943711
5ikr
2.342
2,016
ID8
A
601
ki
=
2,900
nM
-5.537602
BindingDB
Ki=2900nM,IC50=2900nM
P35354
Prostaglandin G/H synthase 2
Cc1cccc(Nc2ccccc2C(=O)[O-])c1C
240.282
2.41054
52.16
3
18
1
3
0.895905
5ikr
2.342
2,016
ID8
B
602
ki
=
2,900
nM
-5.537602
BindingDB
Ki=2900nM,IC50=2900nM
P35354
Prostaglandin G/H synthase 2
Cc1cccc(Nc2ccccc2C(=O)[O-])c1C
240.282
2.41054
52.16
3
18
1
3
0.895905
5ikv
2.508
2,016
FLF
A
601
ic50
=
16
nM
-7.79588
BindingDB
IC50=16nM
P35354
Prostaglandin G/H synthase 2
O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1
280.225
2.8125
52.16
3
20
1
3
0.940176
5ikv
2.508
2,016
FLF
B
601
ic50
=
16
nM
-7.79588
BindingDB
IC50=16nM
P35354
Prostaglandin G/H synthase 2
O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1
280.225
2.8125
52.16
3
20
1
3
0.940176
5ikw
2.41
2,016
6BU
A
4000
ki
=
13
nM
-7.886057
BindingDB
IC50=1420nM,Ki=13nM
Q9NSY1
BMP-2-inducible protein kinase
O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12)C1CC1
396.472
3.4825
103.95
6
28
3
4
0.593222
5il1
1.71
2,016
SAM
A
601
kd
=
1.5
uM
-5.823909
MOAD
Kd=1.5uM
Q86U44
METTL3
C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
399.453
-3.9737
187.08
7
27
4
10
0.336655
5im3
2.298
2,016
DTP
A
1001
kd
~
1.5
uM
-5.823909
MOAD
Kd~1.5uM
Q9I4I1
Ribonucleoside-diphosphate reductase
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1
487.151
-3.1278
270.22
8
30
2
17
0.348269
5im3
2.298
2,016
DTP
A
1002
kd
~
1.5
uM
-5.823909
MOAD
Kd~1.5uM
Q9I4I1
Ribonucleoside-diphosphate reductase
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1
487.151
-3.1278
270.22
8
30
2
17
0.348269
5im3
2.298
2,016
DTP
A
1005
kd
~
1.5
uM
-5.823909
MOAD
Kd~1.5uM
Q9I4I1,Q9I4I1
Ribonucleoside-diphosphate reductase,Ribonucleoside-diphosphate reductase
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1
487.151
-3.1278
270.22
8
30
2
17
0.348269
5im3
2.298
2,016
DTP
A
1004
kd
~
1.5
uM
-5.823909
MOAD
Kd~1.5uM
Q9I4I1,Q9I4I1
Ribonucleoside-diphosphate reductase,Ribonucleoside-diphosphate reductase
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1
487.151
-3.1278
270.22
8
30
2
17
0.348269
5im3
2.298
2,016
DTP
B
1002
kd
~
1.5
uM
-5.823909
MOAD
Kd~1.5uM
Q9I4I1
Ribonucleoside-diphosphate reductase
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O1
487.151
-3.1278
270.22
8
30
2
17
0.348269
5im3
2.298
2,016
DTP
B
1001
kd
~
1.5
uM
-5.823909
MOAD
Kd~1.5uM
Q9I4I1
Ribonucleoside-diphosphate reductase
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])O1
487.151
-3.1278
270.22
8
30
2
17
0.348269
5ime
2.217
2,016
6BZ
A
601
ki
=
4.6
nM
-8.337242
MOAD
Ki=4.6nM
Q13153,Q13153
Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1
CNc1ncc2cc(-c3ccc(-n4ccnc(C)c4=O)cc3Cl)c(=O)n(CCC[NH3+])c2n1
452.926
1.63992
122.34
6
32
2
8
0.458216
5ime
2.217
2,016
6BZ
B
601
ki
=
4.6
nM
-8.337242
MOAD
Ki=4.6nM
Q13153
Serine/threonine-protein kinase PAK 1
CNc1ncc2cc(-c3ccc(-n4ccnc(C)c4=O)cc3Cl)c(=O)n(CCC[NH3+])c2n1
452.926
1.63992
122.34
6
32
2
8
0.458216
5imx
2.12
2,016
CZ4
A
1501
ic50
=
8
nM
-8.09691
BindingDB
IC50=8.0nM
Q9UM73
ALK tyrosine kinase receptor
Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1[C@H]1CC[N@@H+](C)CC1
577.175
4.02052
115.47
9
39
3
9
0.349765
5in4
1.6
2,016
6CK
A
1003
kd
=
11
uM
-4.958607
MOAD
Kd=11.0uM
O60547,O60547
GDP-mannose 4,6 dehydratase,GDP-mannose 4,6 dehydratase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@@H](C(F)(F)F)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
641.298
-4.3225
317.15
8
41
7
19
0.133983
5in4
1.6
2,016
6CK
B
401
kd
=
11
uM
-4.958607
MOAD
Kd=11.0uM
O60547,O60547
GDP-mannose 4,6 dehydratase,GDP-mannose 4,6 dehydratase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@@H](C(F)(F)F)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
641.298
-4.3225
317.15
8
41
7
19
0.133983
5in4
1.6
2,016
6CK
C
1003
kd
=
11
uM
-4.958607
MOAD
Kd=11.0uM
O60547,O60547
GDP-mannose 4,6 dehydratase,GDP-mannose 4,6 dehydratase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@@H](C(F)(F)F)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
641.298
-4.3225
317.15
8
41
7
19
0.133983
5in4
1.6
2,016
6CK
D
401
kd
=
11
uM
-4.958607
MOAD
Kd=11.0uM
O60547,O60547
GDP-mannose 4,6 dehydratase,GDP-mannose 4,6 dehydratase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[C@H]3O[C@@H](C(F)(F)F)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
641.298
-4.3225
317.15
8
41
7
19
0.133983
5in5
1.9
2,016
GFB
A
1003
kd
=
35
uM
-4.455932
MOAD
Kd=35.0uM
O60547,O60547
GDP-mannose 4,6 dehydratase,GDP-mannose 4,6 dehydratase
C[C@@H]1O[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
587.328
-4.8649
317.15
8
38
7
19
0.142312
5in5
1.9
2,016
GFB
B
401
kd
=
35
uM
-4.455932
MOAD
Kd=35.0uM
O60547,O60547
GDP-mannose 4,6 dehydratase,GDP-mannose 4,6 dehydratase
C[C@@H]1O[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
587.328
-4.8649
317.15
8
38
7
19
0.142312
5in5
1.9
2,016
GFB
C
1003
kd
=
35
uM
-4.455932
MOAD
Kd=35.0uM
O60547,O60547
GDP-mannose 4,6 dehydratase,GDP-mannose 4,6 dehydratase
C[C@@H]1O[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
587.328
-4.8649
317.15
8
38
7
19
0.142312
5in5
1.9
2,016
GFB
D
401
kd
=
35
uM
-4.455932
MOAD
Kd=35.0uM
O60547,O60547
GDP-mannose 4,6 dehydratase,GDP-mannose 4,6 dehydratase
C[C@@H]1O[C@H](O[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
587.328
-4.8649
317.15
8
38
7
19
0.142312
5ioq
1.93
2,016
DUR
B
303
kd
=
78
uM
-4.107905
MOAD
Kd=78.0uM
Q9WYT0,Q9WYT0,Q9WYT0
Thymidylate synthase ThyX,Thymidylate synthase ThyX,Thymidylate synthase ThyX
O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
228.204
-1.8227
104.55
2
16
3
6
0.552383
5ioq
1.93
2,016
DUR
B
302
kd
=
78
uM
-4.107905
MOAD
Kd=78.0uM
Q9WYT0,Q9WYT0,Q9WYT0
Thymidylate synthase ThyX,Thymidylate synthase ThyX,Thymidylate synthase ThyX
O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
228.204
-1.8227
104.55
2
16
3
6
0.552383
5ioq
1.93
2,016
DUR
C
302
kd
=
78
uM
-4.107905
MOAD
Kd=78.0uM
Q9WYT0,Q9WYT0,Q9WYT0
Thymidylate synthase ThyX,Thymidylate synthase ThyX,Thymidylate synthase ThyX
O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
228.204
-1.8227
104.55
2
16
3
6
0.552383
5ioq
1.93
2,016
DUR
D
302
kd
=
78
uM
-4.107905
MOAD
Kd=78.0uM
Q9WYT0,Q9WYT0,Q9WYT0
Thymidylate synthase ThyX,Thymidylate synthase ThyX,Thymidylate synthase ThyX
O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
228.204
-1.8227
104.55
2
16
3
6
0.552383
5ior
1.95
2,016
DUS
A
302
kd
=
0.17
uM
-6.769551
MOAD
Kd=0.17uM
Q9WYT0
Thymidylate synthase ThyX
O=c1ccn([C@H]2C[C@H](O)[C@@H](COS(=O)(=O)[O-])O2)c(=O)[nH]1
307.26
-2.3382
150.75
4
20
2
9
0.463693
5ios
1.9
2,016
UMP
A
302
kd
=
14
uM
-4.853872
MOAD
Kd=14.0uM
Q9WYT0,Q9WYT0,Q9WYT0
Thymidylate synthase ThyX,Thymidylate synthase ThyX,Thymidylate synthase ThyX
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1
306.167
-2.9697
156.74
4
20
2
9
0.558115
5ios
1.9
2,016
UMP
A
303
kd
=
14
uM
-4.853872
MOAD
Kd=14.0uM
Q9WYT0,Q9WYT0,Q9WYT0
Thymidylate synthase ThyX,Thymidylate synthase ThyX,Thymidylate synthase ThyX
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1
306.167
-2.9697
156.74
4
20
2
9
0.558115
5ios
1.9
2,016
UMP
C
302
kd
=
14
uM
-4.853872
MOAD
Kd=14.0uM
Q9WYT0,Q9WYT0,Q9WYT0
Thymidylate synthase ThyX,Thymidylate synthase ThyX,Thymidylate synthase ThyX
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1
306.167
-2.9697
156.74
4
20
2
9
0.558115
5ios
1.9
2,016
UMP
D
302
kd
=
14
uM
-4.853872
MOAD
Kd=14.0uM
Q9WYT0,Q9WYT0,Q9WYT0
Thymidylate synthase ThyX,Thymidylate synthase ThyX,Thymidylate synthase ThyX
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1
306.167
-2.9697
156.74
4
20
2
9
0.558115
5iot
2.0
2,016
UMP
A
302
kd
=
109
uM
-3.962574
MOAD
Kd=109.0uM
Q9WYT0,Q9WYT0,Q9WYT0
Thymidylate synthase ThyX,Thymidylate synthase ThyX,Thymidylate synthase ThyX
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1
306.167
-2.9697
156.74
4
20
2
9
0.558115
5iot
2.0
2,016
UMP
B
302
kd
=
109
uM
-3.962574
MOAD
Kd=109.0uM
Q9WYT0,Q9WYT0,Q9WYT0
Thymidylate synthase ThyX,Thymidylate synthase ThyX,Thymidylate synthase ThyX
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1
306.167
-2.9697
156.74
4
20
2
9
0.558115
5iot
2.0
2,016
UMP
C
302
kd
=
109
uM
-3.962574
MOAD
Kd=109.0uM
Q9WYT0,Q9WYT0,Q9WYT0
Thymidylate synthase ThyX,Thymidylate synthase ThyX,Thymidylate synthase ThyX
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1
306.167
-2.9697
156.74
4
20
2
9
0.558115
5iot
2.0
2,016
UMP
D
302
kd
=
109
uM
-3.962574
MOAD
Kd=109.0uM
Q9WYT0,Q9WYT0,Q9WYT0
Thymidylate synthase ThyX,Thymidylate synthase ThyX,Thymidylate synthase ThyX
O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1
306.167
-2.9697
156.74
4
20
2
9
0.558115
5ioy
1.77
2,017
6C5
A
304
kd
=
6
uM
-5.221849
MOAD
Kd=6.0uM
A5U9I4
TetR-family transcriptional regulatory repressor protein
O=C(NCC1CCCC1)N1CCCC1
196.294
1.982
32.34
2
14
1
1
0.719332
5ioy
1.77
2,017
6C5
A
302
kd
=
6
uM
-5.221849
MOAD
Kd=6.0uM
A5U9I4
TetR-family transcriptional regulatory repressor protein
O=C(NCC1CCCC1)N1CCCC1
196.294
1.982
32.34
2
14
1
1
0.719332
5ioy
1.77
2,017
6C5
A
301
kd
=
6
uM
-5.221849
MOAD
Kd=6.0uM
A5U9I4
TetR-family transcriptional regulatory repressor protein
O=C(NCC1CCCC1)N1CCCC1
196.294
1.982
32.34
2
14
1
1
0.719332
5ioz
2.02
2,017
6C4
A
301
kd
=
11
uM
-4.958607
MOAD
Kd=11.0uM
A5U9I4
TetR-family transcriptional regulatory repressor protein
O=C(NCC1CCCC1)C1CCCC1
195.306
2.483
29.1
3
14
1
1
0.736176
5ipa
1.78
2,017
6C8
A
303
kd
=
20
uM
-4.69897
MOAD
Kd=20.0uM
A5U9I4
TetR-family transcriptional regulatory repressor protein
O=C(/C=C/c1ccoc1)N1CCCC1
191.23
1.9152
33.45
2
14
0
2
0.668958
5ipa
1.78
2,017
6C8
A
301
kd
=
20
uM
-4.69897
MOAD
Kd=20.0uM
A5U9I4
TetR-family transcriptional regulatory repressor protein
O=C(/C=C/c1ccoc1)N1CCCC1
191.23
1.9152
33.45
2
14
0
2
0.668958
5ipa
1.78
2,017
6C8
A
302
kd
=
20
uM
-4.69897
MOAD
Kd=20.0uM
A5U9I4
TetR-family transcriptional regulatory repressor protein
O=C(/C=C/c1ccoc1)N1CCCC1
191.23
1.9152
33.45
2
14
0
2
0.668958
5ipc
1.3
2,017
6CE
A
201
kd
=
13
uM
-4.886057
MOAD
Kd=13.0uM
P49773,P49773
Histidine triad nucleotide-binding protein 1,Histidine triad nucleotide-binding protein 1
Nc1nc(=O)c2ncn([C@@H]3O[C@H](CS[P@](=O)([O-])NCCc4c[nH]c5ccccc45)[C@@H](O)[C@H]3O)c2[nH]1
520.488
-0.1638
207.23
8
35
6
11
0.168181
5ipj
2.1
2,016
6CD
A
401
kd
=
1.3
nM
-8.886057
MOAD
Kd=1.3nM
P11309
Serine/threonine-protein kinase pim-1
C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C)c(NC(C)(C)C)nc34)[nH]c21
365.437
2.9434
91.81
2
27
3
5
0.651026
5irr
2.04
2,017
GSP
A
402
kd
=
5.4
uM
-5.267606
MOAD
Kd=5.4uM
A8IYS5,A8IYS5
Septin-like protein,Septin-like protein
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1
537.233
-3.4833
287.69
8
32
6
16
0.178138
5irr
2.04
2,017
GSP
B
402
kd
=
5.4
uM
-5.267606
MOAD
Kd=5.4uM
A8IYS5,A8IYS5
Septin-like protein,Septin-like protein
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1
537.233
-3.4833
287.69
8
32
6
16
0.178138
5irx
NMR
2,016
6EU
A
804
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
5irx
NMR
2,016
6EU
B
803
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
5irx
NMR
2,016
6EU
C
803
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
5irx
NMR
2,016
6EU
D
805
ki
=
0.13
nM
-9.886057
BindingDB
Ki=0.13nM,IC50=180nM
O35433,O35433
Transient receptor potential cation channel subfamily V member 1,Transient receptor potential cation channel subfamily V member 1
C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](Cc5ccccc5)(O[C@@H]1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
628.718
4.7447
120.75
8
46
2
9
0.315424
5is5
2.85
2,016
6CY
A
1101
ic50
=
70
nM
-7.154902
BindingDB
IC50=70nM
O35904
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C#N
492.539
3.54338
112.31
4
37
0
7
0.428211
5isl
1.694
2,016
MMK
A
601
kd
=
0.052
uM
-7.283997
MOAD
Kd=0.052uM
P29375
Lysine-specific demethylase 5A
CCN(C=CN(C)C)C(=O)C[NH2+]Cc1cc(C(=O)[O-])ccn1
306.366
-1.6102
93.18
8
22
1
5
0.623583
5ism
2.0
2,016
6DG
A
811
ic50
=
0.7
nM
-9.154902
MOAD
ic50=0.7nM
P27487
Dipeptidyl peptidase 4
[NH3+][C@H]1C[C@@H]([N@@H+]2Cc3nn4cccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
373.407
0.0467
71.5
2
27
2
4
0.666781
5ism
2.0
2,016
6DG
B
810
ic50
=
0.7
nM
-9.154902
MOAD
ic50=0.7nM
P27487
Dipeptidyl peptidase 4
[NH3+][C@H]1C[C@@H]([N@@H+]2Cc3nn4cccnc4c3C2)CO[C@@H]1c1cc(F)ccc1F
373.407
0.0467
71.5
2
27
2
4
0.666781
5iso
2.63
2,017
992
A
602
ec50
=
2
nM
-8.69897
BindingDB
EC50=2.0nM
P54646,Q9Y478
5'-AMP-activated protein kinase catalytic subunit alpha-2,5'-AMP-activated protein kinase subunit beta-1
Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(=O)[O-]
430.871
4.83922
82.97
4
31
1
5
0.441949
5iso
2.63
2,017
992
C
602
ec50
=
2
nM
-8.69897
BindingDB
EC50=2.0nM
P54646,P54646,Q9Y478,Q9Y478
5'-AMP-activated protein kinase catalytic subunit alpha-2,5'-AMP-activated protein kinase catalytic subunit alpha-2,5'-AMP-activated protein kinase subunit beta-1,5'-AMP-activated protein kinase subunit beta-1
Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(=O)[O-]
430.871
4.83922
82.97
4
31
1
5
0.441949
5isp
1.84
2,017
U06
X
202
ki
=
11.75
nM
-7.929962
MOAD
Ki=11.75nM
P0A017
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)[O-])cc2)ccc1OC
401.446
1.8367
127.18
5
30
2
7
0.624462
5isq
1.9
2,017
U06
X
202
ki
=
158.3
nM
-6.800519
MOAD
Ki=158.3nM
P0A017
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)[O-])cc2)ccc1OC
401.446
1.8367
127.18
5
30
2
7
0.624462
5ist
1.723
2,017
U06
X
201
ki
=
3.89
nM
-8.41005
MOAD
Ki=3.89nM
P0A017
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)[O-])cc2)ccc1OC
401.446
1.8367
127.18
5
30
2
7
0.624462
5ita
1.95
2,016
6DC
A
801
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
P15056,P15056
Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf
CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N
397.46
2.70048
116.88
6
28
2
7
0.660403
5ita
1.95
2,016
6DC
B
801
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
P15056,P15056
Serine/threonine-protein kinase B-raf,Serine/threonine-protein kinase B-raf
CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2)c1C#N
397.46
2.70048
116.88
6
28
2
7
0.660403
5itd
3.02
2,016
6CY
A
1101
ic50
=
262
nM
-6.581699
BindingDB
IC50=262nM
P42336
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1C#N
492.539
3.54338
112.31
4
37
0
7
0.428211
5ito
2.35
2,016
6DB
A
304
kd
=
68.9
uM
-4.161781
MOAD
Kd=68.9uM
P35120
Nopaline-binding periplasmic protein
C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-]
246.267
-6.7497
160.51
8
17
4
4
0.18896
5ito
2.35
2,016
6DB
B
303
kd
=
68.9
uM
-4.161781
MOAD
Kd=68.9uM
P35120
Nopaline-binding periplasmic protein
C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-]
246.267
-6.7497
160.51
8
17
4
4
0.18896
5itp
1.85
2,016
6DB
A
301
kd
=
9.9
uM
-5.004365
MOAD
Kd=9.9uM
P35120
Nopaline-binding periplasmic protein
C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-]
246.267
-6.7497
160.51
8
17
4
4
0.18896
5itp
1.85
2,016
6DB
B
301
kd
=
9.9
uM
-5.004365
MOAD
Kd=9.9uM
P35120
Nopaline-binding periplasmic protein
C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)[O-]
246.267
-6.7497
160.51
8
17
4
4
0.18896
5itz
2.2
2,016
LOC
B
502
ki
=
780
nM
-6.107905
BindingDB
IC50=800nM,Ki=780nM
P81947,Q6B856
Tubulin alpha-1B chain,Tubulin beta-2B chain
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
399.443
2.8716
83.09
5
29
1
6
0.832522
5iu2
2.7
2,016
6DA
A
401
ic50
=
16
nM
-7.79588
BindingDB
IC50=16nM
P41279
Mitogen-activated protein kinase kinase kinase 8
c1ccc(-c2cc3c(cn2)ncc2ncn(-c4ccc5nc(NCC[NH+]6CCOCC6)sc5c4)c23)cc1
508.631
3.5724
82.19
6
37
2
8
0.358056
5iu2
2.7
2,016
6DA
B
401
ic50
=
16
nM
-7.79588
BindingDB
IC50=16nM
P41279
Mitogen-activated protein kinase kinase kinase 8
c1ccc(-c2cc3c(cn2)ncc2ncn(-c4ccc5nc(NCC[NH+]6CCOCC6)sc5c4)c23)cc1
508.631
3.5724
82.19
6
37
2
8
0.358056
5iu4
1.72
2,016
ZMA
A
2401
ki
=
0.53
nM
-9.275724
MOAD
Ki=0.53nM
null
null
Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12
337.343
1.7217
127.39
5
25
3
9
0.502136
5iu7
1.9
2,016
6DY
A
2401
ki
=
1.1
nM
-8.958607
MOAD
Ki=1.1nM
null
null
Nc1nc(NCC[N@H+]2CC[C@H](c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
405.486
1.2359
111.6
6
30
3
8
0.442394
5iu8
2.002
2,016
6DZ
A
2401
ki
=
18
nM
-7.744727
MOAD
Ki=18.0nM
null
null
C[NH+]1CCN(CCNc2nc(N)n3nc(-c4ccco4)nc3n2)CC1
344.403
-1.3963
114.84
5
25
3
9
0.517892
5iua
2.2
2,016
6DX
A
2401
ki
=
1.5
nM
-8.823909
MOAD
Ki=1.5nM
null
null
Nc1nc(NCCC[NH+]2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
420.501
0.5686
114.84
7
31
3
9
0.371886
5iub
2.1
2,016
6DV
A
2401
ki
=
0.35
nM
-9.455932
MOAD
Ki=0.35nM
null
null
Nc1nc(NCC[NH+]2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
442.454
0.4567
114.84
6
32
3
9
0.3946
5iug
1.93
2,016
729
A
1501
ic50
=
177
nM
-6.752027
MOAD
ic50=177.0nM
Q9UM73
ALK tyrosine kinase receptor
Cc1cc(-c2cc(NC(=O)c3ccc(C[NH+]4CCN(C)CC4)cc3)[nH]n2)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
571.706
3.89722
132.62
7
42
5
6
0.228647