Datasets:
StructureCloud
/
HiQBind

Dataset card Data Studio Files
xet
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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
4ycw
2.9
2,015
KRS
F
602
ic50
>=
20,000
nM
-4.69897
BindingDB
IC50=>20000nM
Q15046,Q15046
Lysine--tRNA ligase,Lysine--tRNA ligase
C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
292.331
2.527
75.99
2
21
2
5
0.819163
4ydq
2.3
2,015
HFG
A
802
kd
~
300
nM
-6.522879
MOAD
Kd~300.0nM
Q8I5R7,Q8I5R7
Proline--tRNA ligase,Proline--tRNA ligase
O=C(C[C@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
415.695
0.8583
88.8
4
24
2
5
0.775008
4ydq
2.3
2,015
HFG
B
802
kd
~
300
nM
-6.522879
MOAD
Kd~300.0nM
Q8I5R7,Q8I5R7
Proline--tRNA ligase,Proline--tRNA ligase
O=C(C[C@H]1[NH2+]CCC[C@@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O
415.695
0.8583
88.8
4
24
2
5
0.775008
4ye3
1.35
2,015
G04
B
201
ki
=
4.3
nM
-8.366532
MOAD
Ki=4.3nM
P03366,P03366
Protease,Protease
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OC[C@H](OC)[C@H]32)cc1
592.711
2.4266
132.86
13
41
2
9
0.359869
4yes
1.5
2,015
45S
B
704
ki
=
9.6
nM
-8.017729
MOAD
Ki=9.6nM
P00734,P00734
Thrombin light chain,Thrombin heavy chain
Cc1ccc(C(=O)N2CCC[C@H]2C(=O)NCc2cc(Cl)ccc2C[NH3+])[nH]1
375.88
1.63942
92.84
5
26
3
2
0.740701
4yff
3.07
2,015
4CV
A
801
ic50
<=
10
nM
-8
BindingDB
IC50=<10.0nM
Q59H18,Q59H18
Serine/threonine-protein kinase TNNI3K,Serine/threonine-protein kinase TNNI3K
CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Br)c23)c1
467.349
2.2087
112.24
5
28
3
7
0.527636
4yff
3.07
2,015
4CV
B
801
ic50
<=
10
nM
-8
BindingDB
IC50=<10.0nM
Q59H18,Q59H18
Serine/threonine-protein kinase TNNI3K,Serine/threonine-protein kinase TNNI3K
CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Br)c23)c1
467.349
2.2087
112.24
5
28
3
7
0.527636
4yff
3.07
2,015
4CV
C
801
ic50
<=
10
nM
-8
BindingDB
IC50=<10.0nM
Q59H18,Q59H18
Serine/threonine-protein kinase TNNI3K,Serine/threonine-protein kinase TNNI3K
CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Br)c23)c1
467.349
2.2087
112.24
5
28
3
7
0.527636
4yff
3.07
2,015
4CV
D
801
ic50
<=
10
nM
-8
BindingDB
IC50=<10.0nM
Q59H18,Q59H18
Serine/threonine-protein kinase TNNI3K,Serine/threonine-protein kinase TNNI3K
CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Br)c23)c1
467.349
2.2087
112.24
5
28
3
7
0.527636
4yfi
2.7
2,015
4CW
A
801
kd
=
111
nM
-6.954677
BindingDB
IC50=500nM,Kd=111nM
Q59H18
Serine/threonine-protein kinase TNNI3K
CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1
304.335
1.0046
112.66
4
21
3
6
0.66267
4yfi
2.7
2,015
4CW
B
801
kd
=
111
nM
-6.954677
BindingDB
IC50=500nM,Kd=111nM
Q59H18
Serine/threonine-protein kinase TNNI3K
CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1
304.335
1.0046
112.66
4
21
3
6
0.66267
4yfi
2.7
2,015
4CW
C
801
kd
=
111
nM
-6.954677
BindingDB
IC50=500nM,Kd=111nM
Q59H18
Serine/threonine-protein kinase TNNI3K
CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1
304.335
1.0046
112.66
4
21
3
6
0.66267
4yfi
2.7
2,015
4CW
D
801
kd
=
111
nM
-6.954677
BindingDB
IC50=500nM,Kd=111nM
Q59H18
Serine/threonine-protein kinase TNNI3K
CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cnc23)c1
304.335
1.0046
112.66
4
21
3
6
0.66267
4ygf
2.0
2,015
AZM
A
303
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)Nc1nnc(S(N)(=O)=O)s1
222.251
-0.8561
115.04
2
13
2
6
0.631859
4ygf
2.0
2,015
AZM
B
303
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)Nc1nnc(S(N)(=O)=O)s1
222.251
-0.8561
115.04
2
13
2
6
0.631859
4ygf
2.0
2,015
AZM
C
303
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)Nc1nnc(S(N)(=O)=O)s1
222.251
-0.8561
115.04
2
13
2
6
0.631859
4ygf
2.0
2,015
AZM
D
303
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)Nc1nnc(S(N)(=O)=O)s1
222.251
-0.8561
115.04
2
13
2
6
0.631859
4ygf
2.0
2,015
AZM
E
303
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)Nc1nnc(S(N)(=O)=O)s1
222.251
-0.8561
115.04
2
13
2
6
0.631859
4ygf
2.0
2,015
AZM
F
303
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)Nc1nnc(S(N)(=O)=O)s1
222.251
-0.8561
115.04
2
13
2
6
0.631859
4ygf
2.0
2,015
AZM
G
303
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)Nc1nnc(S(N)(=O)=O)s1
222.251
-0.8561
115.04
2
13
2
6
0.631859
4ygf
2.0
2,015
AZM
H
303
ki
=
21
nM
-7.677781
MOAD
Ki=21.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)Nc1nnc(S(N)(=O)=O)s1
222.251
-0.8561
115.04
2
13
2
6
0.631859
4yh3
1.6
2,016
Y80
A
201
ic50
=
26
uM
-4.585027
MOAD
ic50=26.0uM
O60885
Bromodomain-containing protein 4
COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)cc1
384.435
4.2211
58.64
4
29
1
3
0.541196
4yh4
1.33
2,016
Y81
A
201
ic50
=
26
uM
-4.585027
MOAD
ic50=26.0uM
O60885
Bromodomain-containing protein 4
O=C1CN(C(=O)c2cncc(-c3ccccc3)c2)c2ccccc2N1
329.359
3.3475
62.3
2
25
1
3
0.784114
4yha
2.2
2,015
MZM
A
303
ki
=
225
nM
-6.647817
MOAD
Ki=225.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
236.278
-1.4238
107.41
1
14
1
6
0.64491
4yha
2.2
2,015
MZM
B
303
ki
=
225
nM
-6.647817
MOAD
Ki=225.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
236.278
-1.4238
107.41
1
14
1
6
0.64491
4yha
2.2
2,015
MZM
C
303
ki
=
225
nM
-6.647817
MOAD
Ki=225.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
236.278
-1.4238
107.41
1
14
1
6
0.64491
4yha
2.2
2,015
MZM
D
302
ki
=
225
nM
-6.647817
MOAD
Ki=225.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
236.278
-1.4238
107.41
1
14
1
6
0.64491
4yha
2.2
2,015
MZM
E
303
ki
=
225
nM
-6.647817
MOAD
Ki=225.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
236.278
-1.4238
107.41
1
14
1
6
0.64491
4yha
2.2
2,015
MZM
F
302
ki
=
225
nM
-6.647817
MOAD
Ki=225.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
236.278
-1.4238
107.41
1
14
1
6
0.64491
4yha
2.2
2,015
MZM
G
303
ki
=
225
nM
-6.647817
MOAD
Ki=225.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
236.278
-1.4238
107.41
1
14
1
6
0.64491
4yha
2.2
2,015
MZM
H
303
ki
=
225
nM
-6.647817
MOAD
Ki=225.0nM
A0A0M3KL20
Alpha-carbonic anhydrase
CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C
236.278
-1.4238
107.41
1
14
1
6
0.64491
4yhi
1.9
2,016
4CC
A
301
ic50
=
4.6
nM
-8.337242
MOAD
ic50=4.6nM
null
null
Cn1c(CNc2ccc(C(N)=[NH2+])cc2)nc2cc(C(=O)N(CCC(=O)[O-])c3ccccn3)ccc21
471.521
-0.1684
154.79
9
35
3
7
0.226105
4yhi
1.9
2,016
4CC
H
301
ic50
=
4.6
nM
-8.337242
MOAD
ic50=4.6nM
null
null
Cn1c(CNc2ccc(C(N)=[NH2+])cc2)nc2cc(C(=O)N(CCC(=O)[O-])c3ccccn3)ccc21
471.521
-0.1684
154.79
9
35
3
7
0.226105
4yhk
2.21
2,016
4CC
H
301
ic50
=
4.6
nM
-8.337242
MOAD
ic50=4.6nM
null
null
Cn1c(CNc2ccc(C(N)=[NH2+])cc2)nc2cc(C(=O)N(CCC(=O)[O-])c3ccccn3)ccc21
471.521
-0.1684
154.79
9
35
3
7
0.226105
4yhm
2.16
2,016
4CC
H
301
kd
=
173
pM
-9.761954
MOAD
Kd=173.0pM
null
null
Cn1c(CNc2ccc(C(N)=[NH2+])cc2)nc2cc(C(=O)N(CCC(=O)[O-])c3ccccn3)ccc21
471.521
-0.1684
154.79
9
35
3
7
0.226105
4yho
1.82
2,016
4CC
H
301
kd
=
18
pM
-10.744727
MOAD
Kd=18.0pM
null
null
Cn1c(CNc2ccc(C(N)=[NH2+])cc2)nc2cc(C(=O)N(CCC(=O)[O-])c3ccccn3)ccc21
471.521
-0.1684
154.79
9
35
3
7
0.226105
4yhq
1.3
2,015
G10
A
201
ki
=
1.7
nM
-8.769551
MOAD
Ki=1.7nM
P03366,P03366
Protease,Protease
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC(F)(F)[C@H]21)S(=O)(=O)c1ccc(N)cc1
583.654
2.6205
140.42
11
40
3
8
0.343209
4yht
3.05
2,016
4EF
A
1002
ic50
=
0.6
nM
-9.221849
BindingDB
IC50=0.600000nM
P15056
Serine/threonine-protein kinase B-raf
CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Cl)c23)c1
422.898
2.0996
112.24
5
28
3
7
0.576716
4yht
3.05
2,016
4EF
B
802
ic50
=
0.6
nM
-9.221849
BindingDB
IC50=0.600000nM
P15056
Serine/threonine-protein kinase B-raf
CNS(=O)(=O)c1ccc(N2CCOCC2)c(Nc2ncnc3[nH]cc(Cl)c23)c1
422.898
2.0996
112.24
5
28
3
7
0.576716
4yi3
1.8
2,015
4D0
A
902
ki
=
4.95
uM
-5.305395
MOAD
Ki=4.95uM
P00489
Glycogen phosphorylase, muscle form
O=C(CCc1ccc(-c2ccccc2)cc1)NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
430.457
-0.0881
148.35
6
31
6
7
0.375213
4yi5
1.8
2,015
4D1
A
902
ki
=
2.53
uM
-5.596879
MOAD
Ki=2.53uM
P00489
Glycogen phosphorylase, muscle form
CC(C)c1ccc(/C=C/C(=O)NC(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
394.424
-0.5511
148.35
5
28
6
7
0.367073
4yj1
2.05
2,015
ADP
A
701
kd
=
885
nM
-6.053057
MOAD
Kd=885.0nM
Q57ZF2
Uncharacterized protein
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
424.179
-3.642
241.09
6
27
3
15
0.378904
4yjn
2.6
2,015
UW4
A
601
ic50
=
12
nM
-7.920819
BindingDB
IC50=12nM
Q9BJF5
Calmodulin-domain protein kinase 1
CC(C)(C)n1nc(-c2ccc3nc(OC4CCC4)ccc3c2)c(C(N)=O)c1N
379.464
3.4657
109.05
4
28
2
6
0.721294
4yk5
1.42
2,015
4DV
A
201
ic50
=
0.96
uM
-6.017729
MOAD
ic50=0.96uM
O14684
Prostaglandin E synthase
Cc1ccccc1-c1ccc(-c2ccc3c(c2)c(C)c(CC(C)(C)C(=O)[O-])n3Cc2ccc(Cl)cc2)cc1F
539.07
7.75154
45.06
7
39
0
3
0.212492
4yki
1.21
2,015
GLY
A
301
kd
=
2.7
nM
-8.568636
MOAD
Kd=2.7nM
A0A0R4I973
ML032222a iGluR
[NH3+]CC(=O)[O-]
75.067
-3.0218
67.77
1
5
1
2
0.360155
4yki
1.21
2,015
GLY
B
301
kd
=
2.7
nM
-8.568636
MOAD
Kd=2.7nM
A0A0R4I973
ML032222a iGluR
[NH3+]CC(=O)[O-]
75.067
-3.0218
67.77
1
5
1
2
0.360155
4yl0
1.52
2,015
4DZ
A
201
ic50
=
1.59
uM
-5.798603
MOAD
ic50=1.59uM
O14684
Prostaglandin E synthase
N#Cc1cccc(C#N)c1-c1nc2c3ccccc3c3cc(Cl)ccc3c2[nH]1
378.822
5.93306
76.26
1
28
1
3
0.366901
4yl1
1.41
2,015
4U8
A
201
ic50
=
2.58
uM
-5.58838
MOAD
ic50=2.58uM
O14684
Prostaglandin E synthase
CC(C)Oc1ccc(-n2c(C(=O)[O-])cc3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1
426.536
5.7457
54.29
5
32
0
4
0.408508
4yl3
1.41
2,015
4U9
A
201
ic50
=
3.94
uM
-5.404504
MOAD
ic50=3.94uM
O14684
Prostaglandin E synthase
Fc1cccc(Cl)c1-c1nc(Br)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)nc2)[nH]1
520.711
7.1123
41.57
2
32
1
2
0.225995
4ylj
2.58
2,015
4E1
A
505
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
O=C([O-])c1nc2ccccc2c2[nH]c3c(I)cccc3c12
387.156
2.8374
68.81
1
21
1
3
0.511077
4ylj
2.58
2,015
4E1
B
508
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
Q13627,Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A
O=C([O-])c1nc2ccccc2c2[nH]c3c(I)cccc3c12
387.156
2.8374
68.81
1
21
1
3
0.511077
4ylj
2.58
2,015
4E1
C
503
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
O=C([O-])c1nc2ccccc2c2[nH]c3c(I)cccc3c12
387.156
2.8374
68.81
1
21
1
3
0.511077
4ylj
2.58
2,015
4E1
D
505
ic50
=
6
nM
-8.221849
BindingDB
IC50=6.0nM
Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
O=C([O-])c1nc2ccccc2c2[nH]c3c(I)cccc3c12
387.156
2.8374
68.81
1
21
1
3
0.511077
4ylk
1.4
2,015
4E2
A
519
ic50
=
0.18
uM
-6.744727
MOAD
ic50=0.18uM
Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
O=C([O-])c1nc2ccc(I)cc2c2[nH]c3c(Cl)cccc3c12
421.601
3.4908
68.81
1
22
1
3
0.478468
4yll
1.4
2,015
4E3
A
515
ic50
=
0.12
uM
-6.920819
MOAD
ic50=0.12uM
Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
O=C([O-])c1nc2ccc(I)cc2c2[nH]c3c(Br)cccc3c12
466.052
3.5999
68.81
1
22
1
3
0.436525
4ymb
1.93
2,015
4E7
A
301
ki
=
0.62
uM
-6.207608
MOAD
Ki=0.62uM
P22756
Glutamate receptor ionotropic, kainate 1,Glutamate receptor ionotropic, kainate 1
CCC[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1c1cccc(C(=O)[O-])c1
276.312
-1.7545
96.87
5
20
1
4
0.689084
4ymb
1.93
2,015
4E7
B
301
ki
=
0.62
uM
-6.207608
MOAD
Ki=0.62uM
P22756
Glutamate receptor ionotropic, kainate 1,Glutamate receptor ionotropic, kainate 1
CCC[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1c1cccc(C(=O)[O-])c1
276.312
-1.7545
96.87
5
20
1
4
0.689084
4ymg
1.899
2,015
SAM
A
1001
kd
=
21
uM
-4.677781
MOAD
Kd=21.0uM
Q9HGR1
Putative SAM-dependent O-methyltranferase
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
4ymg
1.899
2,015
SAM
B
1001
kd
=
21
uM
-4.677781
MOAD
Kd=21.0uM
Q9HGR1,Q9HGR1
Putative SAM-dependent O-methyltranferase,Putative SAM-dependent O-methyltranferase
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
4ymh
1.876
2,015
SAH
A
1001
kd
=
3.2
uM
-5.49485
MOAD
Kd=3.2uM
Q9HGR1
Putative SAM-dependent O-methyltranferase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
4ymh
1.876
2,015
SAH
B
1001
kd
=
3.2
uM
-5.49485
MOAD
Kd=3.2uM
Q9HGR1
Putative SAM-dependent O-methyltranferase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
4ymh
1.876
2,015
SAH
C
1001
kd
=
3.2
uM
-5.49485
MOAD
Kd=3.2uM
Q9HGR1
Putative SAM-dependent O-methyltranferase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
4ymh
1.876
2,015
SAH
D
1001
kd
=
3.2
uM
-5.49485
MOAD
Kd=3.2uM
Q9HGR1
Putative SAM-dependent O-methyltranferase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
4ymj
2.0
2,015
4EJ
A
901
ic50
=
0.1
uM
-7
MOAD
ic50=0.1uM
Q16288
NT-3 growth factor receptor
N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
325.375
3.88008
66.01
4
25
1
5
0.618182
4ymj
2.0
2,015
4EJ
B
901
ic50
=
0.1
uM
-7
MOAD
ic50=0.1uM
Q16288
NT-3 growth factor receptor
N#Cc1ccc(-c2cnc3ccc(NCc4ccccc4)nn23)cc1
325.375
3.88008
66.01
4
25
1
5
0.618182
4yml
1.75
2,015
4F0
A
301
ki
=
4.5
nM
-8.346787
MOAD
Ki=4.5nM
P0AF12
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
CSC[C@@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@H]1O
294.404
-0.7213
92.26
4
20
4
5
0.59713
4ymq
2.0
2,015
ZBD
A
603
kd
=
1.6
uM
-5.79588
MOAD
Kd=1.6uM
P51449
Nuclear receptor ROR-gamma
C[C@H](CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O
597.578
4.0797
101.39
10
40
2
5
0.402406
4ymx
1.481
2,015
ARG
A
301
kd
=
79
nM
-7.102373
MOAD
Kd=79.0nM
Q8RCC4
ABC-type amino acid transport system, periplasmic component
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]
175.212
-5.2096
131.41
5
12
4
2
0.188746
4ymx
1.481
2,015
ARG
B
301
kd
=
79
nM
-7.102373
MOAD
Kd=79.0nM
Q8RCC4
ABC-type amino acid transport system, periplasmic component
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-]
175.212
-5.2096
131.41
5
12
4
2
0.188746
4ynb
2.0
2,015
4EH
A
301
ki
=
0.043
nM
-10.366532
MOAD
Ki=0.043nM
Q9ZMY2
Aminodeoxyfutalosine nucleosidase
Nc1ncnc2c(C[N@@H+]3C[C@H](CSc4cnccn4)[C@@H](O)C3)c[nH]c12
358.451
-0.502
118.04
5
25
4
7
0.454095
4ynd
2.79
2,015
4GQ
A
504
ic50
=
2.8
nM
-8.552842
BindingDB
IC50=2.8nM
Q9NRG4
N-lysine methyltransferase SMYD2
O=C1COc2c(cccc2[C@@H](O)C[NH2+]CCN(C(=O)CC[NH2+]CCc2ccc(Cl)c(Cl)c2)C2CCCCC2)N1
579.569
2.2786
112.09
13
39
4
4
0.273061
4yne
2.0229
2,015
4EK
A
801
ic50
=
3
nM
-8.522879
BindingDB
IC50=3.0nM
P04629
High affinity nerve growth factor receptor
Fc1cccc([C@H]2CCCN2c2ccc3ncc(-c4ccccn4)n3n2)c1
359.408
4.2719
46.32
3
27
0
5
0.547945
4yo6
2.32
2,015
4GD
A
501
ic50
=
2,200
nM
-5.657577
BindingDB
IC50=2200nM
Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2ccccc2)n1
318.34
2.47572
77.11
3
24
1
6
0.629346
4yo6
2.32
2,015
4GD
B
501
ic50
=
2,200
nM
-5.657577
BindingDB
IC50=2200nM
Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2ccccc2)n1
318.34
2.47572
77.11
3
24
1
6
0.629346
4yo6
2.32
2,015
4GD
C
501
ic50
=
2,200
nM
-5.657577
BindingDB
IC50=2200nM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2ccccc2)n1
318.34
2.47572
77.11
3
24
1
6
0.629346
4yo6
2.32
2,015
4GD
D
502
ic50
=
2,200
nM
-5.657577
BindingDB
IC50=2200nM
Q9NWZ3,Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2ccccc2)n1
318.34
2.47572
77.11
3
24
1
6
0.629346
4yo6
2.32
2,015
4GD
D
501
ic50
=
2,200
nM
-5.657577
BindingDB
IC50=2200nM
Q9NWZ3
Interleukin-1 receptor-associated kinase 4
Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2ccccc2)n1
318.34
2.47572
77.11
3
24
1
6
0.629346
4yo8
2.1
2,015
4EZ
A
301
ki
=
0.03
nM
-10.522879
MOAD
Ki=0.03nM
Q9ZMY2,Q9ZMY2
Aminodeoxyfutalosine nucleosidase,Aminodeoxyfutalosine nucleosidase
CCCCCC[N@H+](CO)Cc1c[nH]c2c(N)ncnc12
278.38
0.4551
92.26
8
20
4
4
0.41671
4yo8
2.1
2,015
4EZ
B
301
ki
=
0.03
nM
-10.522879
MOAD
Ki=0.03nM
Q9ZMY2,Q9ZMY2
Aminodeoxyfutalosine nucleosidase,Aminodeoxyfutalosine nucleosidase
CCCCCC[N@H+](CO)Cc1c[nH]c2c(N)ncnc12
278.38
0.4551
92.26
8
20
4
4
0.41671
4yog
2.0
2,015
4F5
A
405
ic50
=
1.8
uM
-5.744727
MOAD
ic50=1.8uM
P0C6W3,P0C6W3
3C-like proteinase,3C-like proteinase
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2ccsc2)cc1
504.616
4.1404
109.22
7
36
2
7
0.393181
4yog
2.0
2,015
4F5
B
404
ic50
=
1.8
uM
-5.744727
MOAD
ic50=1.8uM
P0C6W3,P0C6W3
3C-like proteinase,3C-like proteinase
CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@@H](C(=O)NC(C)(C)C)c2ccsc2)cc1
504.616
4.1404
109.22
7
36
2
7
0.393181
4yoi
1.82
2,015
4F4
A
401
ic50
=
0.33
uM
-6.481486
MOAD
ic50=0.33uM
P0C6W3,P0C6W3
3C-like proteinase,3C-like proteinase
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1cccs1
473.583
5.04
80.12
7
33
1
7
0.359128
4yoi
1.82
2,015
4F4
B
401
ic50
=
0.33
uM
-6.481486
MOAD
ic50=0.33uM
P0C6W3,P0C6W3
3C-like proteinase,3C-like proteinase
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1cccs1
473.583
5.04
80.12
7
33
1
7
0.359128
4yoj
1.9
2,015
RFM
A
401
ic50
=
0.41
uM
-6.387216
MOAD
ic50=0.41uM
P0C6W3,P0C6W3
3C-like proteinase,3C-like proteinase
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1
467.554
4.9785
80.12
7
34
1
6
0.366165
4yoj
1.9
2,015
RFM
B
401
ic50
=
0.41
uM
-6.387216
MOAD
ic50=0.41uM
P0C6W3,P0C6W3
3C-like proteinase,3C-like proteinase
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)c1ccccc1
467.554
4.9785
80.12
7
34
1
6
0.366165
4yp5
2.21
2,015
NAP
A
2000
ki
=
65
uM
-4.187087
MOAD
Ki=65.0uM
O26253,O26253,O26253
Nicotinamide-nucleotide adenylyltransferase,Nicotinamide-nucleotide adenylyltransferase,Nicotinamide-nucleotide adenylyltransferase
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4yp5
2.21
2,015
NAP
B
2000
ki
=
65
uM
-4.187087
MOAD
Ki=65.0uM
O26253,O26253,O26253
Nicotinamide-nucleotide adenylyltransferase,Nicotinamide-nucleotide adenylyltransferase,Nicotinamide-nucleotide adenylyltransferase
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4yp5
2.21
2,015
NAP
C
2000
ki
=
65
uM
-4.187087
MOAD
Ki=65.0uM
O26253,O26253,O26253
Nicotinamide-nucleotide adenylyltransferase,Nicotinamide-nucleotide adenylyltransferase,Nicotinamide-nucleotide adenylyltransferase
NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)c1
740.385
-5.4269
376.11
13
48
5
22
0.080579
4yp8
2.641
2,015
4GF
A
501
ic50
=
13
nM
-7.886057
BindingDB
IC50=13nM
Q9NWZ3,Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
CC(C)[N@H+]1CC[C@H](c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3F)n2)CC1
488.591
3.3545
81.55
6
36
2
6
0.436229
4yp8
2.641
2,015
4GF
B
501
ic50
=
13
nM
-7.886057
BindingDB
IC50=13nM
Q9NWZ3,Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
CC(C)[N@H+]1CC[C@H](c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3F)n2)CC1
488.591
3.3545
81.55
6
36
2
6
0.436229
4yp8
2.641
2,015
4GF
C
501
ic50
=
13
nM
-7.886057
BindingDB
IC50=13nM
Q9NWZ3,Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
CC(C)[N@H+]1CC[C@H](c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3F)n2)CC1
488.591
3.3545
81.55
6
36
2
6
0.436229
4yp8
2.641
2,015
4GF
D
501
ic50
=
13
nM
-7.886057
BindingDB
IC50=13nM
Q9NWZ3,Q9NWZ3,Q9NWZ3
Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4,Interleukin-1 receptor-associated kinase 4
CC(C)[N@H+]1CC[C@H](c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C4CC4)cc3F)n2)CC1
488.591
3.3545
81.55
6
36
2
6
0.436229
4ypq
2.32
2,015
4F1
A
601
ic50
=
7
nM
-8.154902
MOAD
ic50=7.0nM
P51449
Nuclear receptor ROR-gamma
O=C([O-])c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3ccccc23)cc1
443.788
4.4275
75.02
3
31
0
5
0.469296
4yps
2.1012
2,015
4F6
A
801
ic50
=
75
nM
-7.124939
BindingDB
IC50=75nM
P04629
High affinity nerve growth factor receptor
N#Cc1ccc(-c2cnc3ccc(N4CCOC[C@H]4c4cccc(F)c4)nn23)cc1
399.429
3.98498
66.45
3
30
0
6
0.521258
4ypw
2.311
2,016
4FD
A
301
ic50
=
3,162
nM
-5.500038
BindingDB
IC50=3162nM
P43912
tRNA (guanine-N(1)-)-methyltransferase
NC(=O)c1ccc(NCc2ccccc2)nc1
227.267
1.7926
68.01
4
17
2
3
0.836325
4ypx
1.89
2,016
4FG
A
301
ic50
=
25,119
nM
-4.599998
BindingDB
IC50=25119nM
P43912
tRNA (guanine-N(1)-)-methyltransferase
NC(=O)c1ccc(N)nc1
137.142
-0.2373
82
1
10
2
3
0.560132
4ypz
1.84
2,016
4FL
A
301
ic50
=
316,228
nM
-3.5
BindingDB
IC50=316228nM
P43912
tRNA (guanine-N(1)-)-methyltransferase
c1cc(-c2ncc[nH]2)ccn1
145.165
1.4717
41.57
1
11
1
2
0.659774
4yq0
1.76
2,016
4FM
A
301
ic50
=
39,811
nM
-4.399997
BindingDB
IC50=39811nM
P43912
tRNA (guanine-N(1)-)-methyltransferase
Nc1nonc1C(=O)NCc1ccc(Cl)cc1
252.661
1.2352
94.04
3
17
2
5
0.856964
4yq1
2.0
2,016
4FN
A
301
ic50
=
5.01
nM
-8.300162
BindingDB
IC50=5.01nM
P43912
tRNA (guanine-N(1)-)-methyltransferase
CC(C)(C)c1cccc(C(=O)NCC2(NC(=O)c3cccc4nocc34)CCCCC2)c1
433.552
4.988
84.23
5
32
2
4
0.593791
4yq2
2.65
2,016
EFY
A
301
ic50
=
5.01
nM
-8.300162
BindingDB
IC50=5.01nM
P43912
tRNA (guanine-N(1)-)-methyltransferase
CC(C)(C)c1cccc(C(=O)NCC2(NC(=O)c3cccc4nocc34)CCCC2)c1
419.525
4.5979
84.23
5
31
2
4
0.633087