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HiQBind

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xet
 Community
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
6x3o
1.9
2,020
ULY
B
701
ic50
=
0.21
nM
-9.677781
MOAD
ic50=0.21nM
Q06187
Tyrosine-protein kinase BTK
COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CCC(=O)N3C2)n2ccnc(N)c12
565.556
4.5216
127.74
5
41
2
8
0.364212
6x3p
1.34
2,020
UM4
A
701
ic50
=
0.58
nM
-9.236572
MOAD
ic50=0.58nM
Q06187
Tyrosine-protein kinase BTK
Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3OC3CC3)c12
591.594
5.0542
127.74
6
43
2
8
0.321113
6x3r
1.8
2,020
ZXX
A
400
kd
=
30,000
nM
-4.522879
MOAD
Kd=30000.0nM
P62937
Peptidyl-prolyl cis-trans isomerase A
COC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@@H](NC(C)=O)C(C)C)N1
448.52
0.2488
137.07
8
32
4
7
0.418457
6x3t
NMR
2,020
ABU
A
405
ki
=
21.37
nM
-7.670195
BindingDB
Ki=21.37nM,EC50=3802nM
P47870,P14867
Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit alpha-1
[NH3+]CCCC(=O)[O-]
103.121
-2.2416
67.77
3
7
1
2
0.438481
6x3t
NMR
2,020
ABU
C
405
ki
=
21.37
nM
-7.670195
BindingDB
Ki=21.37nM,EC50=3802nM
P47870,P14867
Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit alpha-1
[NH3+]CCCC(=O)[O-]
103.121
-2.2416
67.77
3
7
1
2
0.438481
6x3u
NMR
2,020
FYP
D
402
ki
=
0.49
nM
-9.309804
BindingDB
Ki=0.49nM
P18507,P14867
Gamma-aminobutyric acid receptor subunit gamma-2,Gamma-aminobutyric acid receptor subunit alpha-1
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
303.293
1.7737
64.43
2
22
0
5
0.793248
6x3w
NMR
2,020
ABU
A
405
ki
=
21.37
nM
-7.670195
BindingDB
Ki=21.37nM,EC50=3802nM
P47870,P14867
Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit alpha-1
[NH3+]CCCC(=O)[O-]
103.121
-2.2416
67.77
3
7
1
2
0.438481
6x3w
NMR
2,020
ABU
C
506
ki
=
21.37
nM
-7.670195
BindingDB
Ki=21.37nM,EC50=3802nM
P47870,P14867
Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit alpha-1
[NH3+]CCCC(=O)[O-]
103.121
-2.2416
67.77
3
7
1
2
0.438481
6x3x
NMR
2,020
DZP
A
406
kd
=
36
nM
-7.443697
BindingDB
Ki=14nM,Kd=36nM,EC50=85nM
P47870,P14867
Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit alpha-1
CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21
285.754
1.2344
34.28
1
20
1
1
0.840327
6x3x
NMR
2,020
ABU
C
405
ki
=
21.37
nM
-7.670195
BindingDB
Ki=21.37nM,EC50=3802nM
P47870,P14867
Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit alpha-1
[NH3+]CCCC(=O)[O-]
103.121
-2.2416
67.77
3
7
1
2
0.438481
6x3x
NMR
2,020
DZP
C
406
kd
=
36
nM
-7.443697
BindingDB
Ki=14nM,Kd=36nM,EC50=85nM
P47870,P14867
Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit alpha-1
CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21
285.754
1.2344
34.28
1
20
1
1
0.840327
6x3x
NMR
2,020
DZP
D
404
kd
=
36
nM
-7.443697
BindingDB
Ki=14nM,Kd=36nM,EC50=85nM
P18507,P14867
Gamma-aminobutyric acid receptor subunit gamma-2,Gamma-aminobutyric acid receptor subunit alpha-1
CN1C(=O)C[NH+]=C(c2ccccc2)c2cc(Cl)ccc21
285.754
1.2344
34.28
1
20
1
1
0.840327
6x3y
1.4
2,020
UMM
A
600
kd
=
10,000
nM
-5
MOAD
Kd=10000.0nM
P62937
Peptidyl-prolyl cis-trans isomerase A
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1Cc2cccc(c2)OCCCCOC(=O)[C@@H]2CCCN(N2)C1=O
546.665
2.4746
135.3
4
39
3
8
0.490474
6x3z
NMR
2,020
ABU
A
405
ki
=
21.37
nM
-7.670195
BindingDB
Ki=21.37nM,EC50=3802nM
P47870,P14867
Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit alpha-1
[NH3+]CCCC(=O)[O-]
103.121
-2.2416
67.77
3
7
1
2
0.438481
6x3z
NMR
2,020
ABU
C
405
ki
=
21.37
nM
-7.670195
BindingDB
Ki=21.37nM,EC50=3802nM
P47870,P14867
Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit alpha-1
[NH3+]CCCC(=O)[O-]
103.121
-2.2416
67.77
3
7
1
2
0.438481
6x40
NMR
2,020
ABU
A
405
ki
=
21.37
nM
-7.670195
BindingDB
Ki=21.37nM,EC50=3802nM
P47870,P14867
Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit alpha-1
[NH3+]CCCC(=O)[O-]
103.121
-2.2416
67.77
3
7
1
2
0.438481
6x40
NMR
2,020
ABU
C
405
ki
=
21.37
nM
-7.670195
BindingDB
Ki=21.37nM,EC50=3802nM
P47870,P14867
Gamma-aminobutyric acid receptor subunit beta-2,Gamma-aminobutyric acid receptor subunit alpha-1
[NH3+]CCCC(=O)[O-]
103.121
-2.2416
67.77
3
7
1
2
0.438481
6x4m
1.5
2,020
UMM
A
400
kd
=
11,000
nM
-4.958607
MOAD
Kd=11000.0nM
P62937
Peptidyl-prolyl cis-trans isomerase A
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H]1Cc2cccc(c2)OCCCCOC(=O)[C@@H]2CCCN(N2)C1=O
546.665
2.4746
135.3
4
39
3
8
0.490474
6x4n
1.51
2,020
UOD
A
400
kd
=
4
nM
-8.39794
MOAD
Kd=4.0nM
P62937
Peptidyl-prolyl cis-trans isomerase A
CC(C)[C@@H]1NC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
549.672
3.0331
129.73
1
40
3
7
0.466433
6x4o
1.5
2,020
UO7
A
400
kd
=
10
nM
-8
MOAD
Kd=10.0nM
P62937
Peptidyl-prolyl cis-trans isomerase A
CC(C)[C@@H]1NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
521.618
2.397
129.73
1
38
3
7
0.491541
6x4p
1.5
2,020
UOG
A
400
kd
=
14
nM
-7.853872
MOAD
Kd=14.0nM
P62937
Peptidyl-prolyl cis-trans isomerase A
CC(C)[C@@H]1OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
549.672
3.0331
129.73
1
40
3
7
0.466433
6x4q
1.8
2,020
UOJ
A
400
kd
=
9
nM
-8.045757
MOAD
Kd=9.0nM
P62937
Peptidyl-prolyl cis-trans isomerase A
C[C@@H]1NC(=O)[C@H](C2CCC2)OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)NC(=O)[C@@H]2CCCN(N2)C1=O
561.683
3.1772
129.73
1
41
3
7
0.456222
6x5h
2.25
2,020
GDP
A
601
ki
=
3.6
uM
-5.443697
MOAD
Ki=3.6uM
Q9BYC5
Alpha-(1,6)-fucosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
6x5h
2.25
2,020
GDP
B
601
ki
=
3.6
uM
-5.443697
MOAD
Ki=3.6uM
Q9BYC5
Alpha-(1,6)-fucosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
6x5h
2.25
2,020
GDP
C
601
ki
=
3.6
uM
-5.443697
MOAD
Ki=3.6uM
Q9BYC5
Alpha-(1,6)-fucosyltransferase
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1
440.178
-4.3487
261.06
6
28
4
15
0.309446
6x5l
2.246
2,020
UQG
A
301
ic50
=
44
nM
-7.356547
MOAD
ic50=44.0nM
P00740,P00740
Coagulation factor IX,Coagulation factor IX
Cc1ccc(-c2ncnc(Nc3ccc(C(N)=[NH2+])cc3)c2O)cc1
320.376
1.36562
109.65
4
24
4
4
0.428569
6x5p
1.997
2,020
UQD
A
301
ic50
=
30
nM
-7.522879
MOAD
ic50=30.0nM
P00740,P00740
Coagulation factor IX,Coagulation factor IX
Cc1ccc(-c2ncnc(Nc3ccc(C(N)=[NH2+])cc3Cl)c2O)cc1
354.821
2.01902
109.65
4
25
4
4
0.423035
6x7b
1.951
2,020
ZVP
A
201
ic50
=
27
nM
-7.568636
MOAD
ic50=27.0nM
O60885
Bromodomain-containing protein 4
O=C(NCc1cccnc1)c1cc(-c2csc3c(=O)cc(N4CC[NH2+]CC4)oc23)cc2c1OCCO2
505.576
2.0011
110.51
5
36
2
8
0.426919
6x7b
1.951
2,020
ZVP
B
201
ic50
=
27
nM
-7.568636
MOAD
ic50=27.0nM
O60885
Bromodomain-containing protein 4
O=C(NCc1cccnc1)c1cc(-c2csc3c(=O)cc(N4CC[NH2+]CC4)oc23)cc2c1OCCO2
505.576
2.0011
110.51
5
36
2
8
0.426919
6x7d
2.5
2,020
UT4
A
201
ic50
=
388
nM
-6.411168
MOAD
ic50=388.0nM
O60885
Bromodomain-containing protein 4
O=c1cc(N2CC[NH2+]CC2)oc2c(-c3ccc4c(c3)OCCO4)csc12
371.438
1.6761
68.52
2
26
1
6
0.742309
6x7d
2.5
2,020
UT4
B
201
ic50
=
388
nM
-6.411168
MOAD
ic50=388.0nM
O60885
Bromodomain-containing protein 4
O=c1cc(N2CC[NH2+]CC2)oc2c(-c3ccc4c(c3)OCCO4)csc12
371.438
1.6761
68.52
2
26
1
6
0.742309
6x8e
1.75
2,020
UWP
A
4000
ic50
=
65
nM
-7.187087
MOAD
ic50=65.0nM
O60674
Tyrosine-protein kinase JAK2
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[N@@H+](CC(F)(F)F)C4)c3)n2)cn1
442.429
1.06308
94.06
5
32
1
8
0.499038
6x8e
1.75
2,020
UWP
B
4001
ic50
=
65
nM
-7.187087
MOAD
ic50=65.0nM
O60674
Tyrosine-protein kinase JAK2
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[N@@H+](CC(F)(F)F)C4)c3)n2)cn1
442.429
1.06308
94.06
5
32
1
8
0.499038
6x8f
2.15
2,020
UWP
A
4001
ic50
=
10
nM
-8
MOAD
ic50=10.0nM
P29597
Non-receptor tyrosine-protein kinase TYK2
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[N@H+](CC(F)(F)F)C4)c3)n2)cn1
442.429
1.06308
94.06
5
32
1
8
0.499038
6x8f
2.15
2,020
UWP
C
4000
ic50
=
10
nM
-8
MOAD
ic50=10.0nM
P29597,P29597
Non-receptor tyrosine-protein kinase TYK2,Non-receptor tyrosine-protein kinase TYK2
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[N@H+](CC(F)(F)F)C4)c3)n2)cn1
442.429
1.06308
94.06
5
32
1
8
0.499038
6x8g
2.21
2,020
UWM
A
4000
ic50
=
15
nM
-7.823909
MOAD
ic50=15.0nM
P29597
Non-receptor tyrosine-protein kinase TYK2
Cn1cc(-c2cn3nccc3c(-c3cnn([C@]4(CC#N)C[C@@H](C#N)C4)c3)n2)cn1
383.419
2.53586
113.41
4
29
0
9
0.53495
6x99
1.56
2,020
DPR
A
2008
ki
=
1.5
mM
-2.823909
MOAD
Ki=1.5mM
F7X6I3
Bifunctional protein PutA
O=C([O-])[C@H]1CCC[NH2+]1
115.132
-2.5379
56.74
1
8
1
2
0.409191
6x99
1.56
2,020
DPR
A
2007
ki
=
1.5
mM
-2.823909
MOAD
Ki=1.5mM
F7X6I3
Bifunctional protein PutA
O=C([O-])[C@H]1CCC[NH2+]1
115.132
-2.5379
56.74
1
8
1
2
0.409191
6x99
1.56
2,020
DPR
B
2006
ki
=
1.5
mM
-2.823909
MOAD
Ki=1.5mM
F7X6I3
Bifunctional protein PutA
O=C([O-])[C@H]1CCC[NH2+]1
115.132
-2.5379
56.74
1
8
1
2
0.409191
6x9a
1.41
2,020
UY7
A
2004
ki
=
4.5
mM
-2.346787
MOAD
Ki=4.5mM
F7X6I3
Bifunctional protein PutA
O=C([O-])[C@H]1C[C@H](O)C[NH2+]1
131.131
-3.5671
76.97
1
9
2
3
0.386279
6x9a
1.41
2,020
UY7
A
2005
ki
=
4.5
mM
-2.346787
MOAD
Ki=4.5mM
F7X6I3
Bifunctional protein PutA
O=C([O-])[C@H]1C[C@H](O)C[NH2+]1
131.131
-3.5671
76.97
1
9
2
3
0.386279
6x9a
1.41
2,020
UY7
B
2004
ki
=
4.5
mM
-2.346787
MOAD
Ki=4.5mM
F7X6I3
Bifunctional protein PutA
O=C([O-])[C@H]1C[C@H](O)C[NH2+]1
131.131
-3.5671
76.97
1
9
2
3
0.386279
6x9b
1.46
2,020
UYA
A
2006
ki
=
8
mM
-2.09691
MOAD
Ki=8.0mM
F7X6I3
Bifunctional protein PutA
O=C([O-])[C@H]1C[C@@H](O)C[NH2+]1
131.131
-3.5671
76.97
1
9
2
3
0.386279
6x9b
1.46
2,020
UYA
B
2005
ki
=
8
mM
-2.09691
MOAD
Ki=8.0mM
F7X6I3
Bifunctional protein PutA
O=C([O-])[C@H]1C[C@@H](O)C[NH2+]1
131.131
-3.5671
76.97
1
9
2
3
0.386279
6x9d
1.54
2,020
HYP
A
2002
ki
=
7
mM
-2.154902
MOAD
Ki=7.0mM
F7X6I3
Bifunctional protein PutA
O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1
131.131
-3.5671
76.97
1
9
2
3
0.386279
6x9d
1.54
2,020
HYP
B
2002
ki
=
7
mM
-2.154902
MOAD
Ki=7.0mM
F7X6I3
Bifunctional protein PutA
O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1
131.131
-3.5671
76.97
1
9
2
3
0.386279
6xdm
1.56
2,020
V1D
A
411
ic50
=
0.1
nM
-10
MOAD
ic50=0.1nM
Q92769
Histone deacetylase 2
C[N@H+]1C[C@H](C(=O)N[C@@H](CCCCCC(O)(O)c2ccon2)c2nc(-c3ccccc3F)c[nH]2)C1
472.541
1.2937
128.71
11
34
5
6
0.211363
6xdm
1.56
2,020
V1D
B
408
ic50
=
0.1
nM
-10
MOAD
ic50=0.1nM
Q92769
Histone deacetylase 2
C[N@H+]1C[C@H](C(=O)N[C@@H](CCCCCC(O)(O)c2ccon2)c2nc(-c3ccccc3F)c[nH]2)C1
472.541
1.2937
128.71
11
34
5
6
0.211363
6xdm
1.56
2,020
V1D
C
410
ic50
=
0.1
nM
-10
MOAD
ic50=0.1nM
Q92769,Q92769
Histone deacetylase 2,Histone deacetylase 2
C[N@H+]1C[C@H](C(=O)N[C@@H](CCCCCC(O)(O)c2ccon2)c2nc(-c3ccccc3F)c[nH]2)C1
472.541
1.2937
128.71
11
34
5
6
0.211363
6xe4
1.6
2,020
V1G
A
701
ic50
=
2.4
nM
-8.619789
MOAD
ic50=2.4nM
Q06187
Tyrosine-protein kinase BTK
Cn1cc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O
535.551
3.3718
119.11
5
39
2
8
0.40459
6xer
2.5
2,021
LOC
B
502
kd
=
3,700
nM
-5.431798
BindingDB
IC50=1400nM,Kd=3700nM,Ki=5750nM
Q2XVP4,P02554
Tubulin alpha-1B chain,Tubulin beta 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
6xer
2.5
2,021
LOC
D
502
kd
=
3,700
nM
-5.431798
BindingDB
IC50=1400nM,Kd=3700nM,Ki=5750nM
Q2XVP4,P02554
Tubulin alpha-1B chain,Tubulin beta 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
6xfp
2.0
2,021
V1Y
A
801
ic50
=
56
nM
-7.251812
BindingDB
IC50=56nM
P15056
Serine/threonine-protein kinase B-raf
Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12
478.94
5.91852
105.82
4
33
3
7
0.295894
6xg4
2.1
2,021
TOP
A
303
ki
=
3
nM
-8.522879
BindingDB
IC50=10nM,Ki=3.0nM
P0ABQ4
Dihydrofolate reductase
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
290.323
1.2576
105.51
5
21
2
7
0.853356
6xg5
1.9
2,021
TOP
A
303
ki
=
3
nM
-8.522879
BindingDB
IC50=10nM,Ki=3.0nM
P0ABQ4
Dihydrofolate reductase
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
290.323
1.2576
105.51
5
21
2
7
0.853356
6xj8
2.05
2,020
8YF
A
301
kd
=
220
uM
-3.657577
MOAD
Kd=220.0uM
Q9F663
Carbapenem-hydrolyzing beta-lactamase KPC
C[C@@H](O)[C@@H](C(=O)[O-])[C@H]1CC(SCCNC=[NH2+])=C(C(=O)[O-])N1
316.359
-4.8331
150.14
9
21
4
7
0.187851
6xl4
2.06
2,021
NQ1
A
1302
ic50
>=
10,000
nM
-5
BindingDB
IC50=>10000nM
P00533,P00533
Epidermal growth factor receptor,Epidermal growth factor receptor
O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1
318.351
4.7297
32.34
2
24
1
2
0.740642
6xl4
2.06
2,021
NQ1
B
1201
ic50
>=
10,000
nM
-5
BindingDB
IC50=>10000nM
P00533,P00533
Epidermal growth factor receptor,Epidermal growth factor receptor
O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1
318.351
4.7297
32.34
2
24
1
2
0.740642
6xl4
2.06
2,021
NQ1
D
1103
ic50
>=
10,000
nM
-5
BindingDB
IC50=>10000nM
P00533,P00533
Epidermal growth factor receptor,Epidermal growth factor receptor
O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1
318.351
4.7297
32.34
2
24
1
2
0.740642
6xnp
1.77
2,020
V67
A
401
ic50
=
7.8
uM
-5.107905
MOAD
ic50=7.8uM
Q86WV6,Q86WV6
Stimulator of interferon protein,Stimulator of interferon protein
O=C(Nc1cc(F)c(F)cc1C(=O)[O-])c1ccc(-n2ccnc2)nn1
344.257
0.5563
112.83
4
25
1
7
0.739706
6xnp
1.77
2,020
V67
B
401
ic50
=
7.8
uM
-5.107905
MOAD
ic50=7.8uM
Q86WV6,Q86WV6
Stimulator of interferon protein,Stimulator of interferon protein
O=C(Nc1cc(F)c(F)cc1C(=O)[O-])c1ccc(-n2ccnc2)nn1
344.257
0.5563
112.83
4
25
1
7
0.739706
6xox
NMR
2,020
V6G
R
501
ec50
=
600
nM
-6.221849
BindingDB
EC50=600nM
P43220
Glucagon-like peptide 1 receptor
Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
882.973
7.44214
155.93
7
65
1
13
0.173265
6xrl
2.99
2,020
V7Y
A
1101
kd
=
0.29
nM
-9.537602
BindingDB
IC50=2000nM,Kd=0.290000nM
P48736
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
528.576
3.2399
125.13
4
40
2
9
0.338614
6xta
2.5
2,020
O0Z
A
612
ic50
=
2.8
nM
-8.552842
MOAD
ic50=2.8nM
P06276
Cholinesterase
CCCC[NH2+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC[C@H]1CCC[N@H+](Cc2ccccc2)CC1
476.709
2.834
65.94
12
35
4
1
0.298546
6xtk
1.7
2,020
TCW
A
201
kd
=
0.029
uM
-7.537602
MOAD
Kd=0.029uM
P02766,P02766
Transthyretin,Transthyretin
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
273.244
2.54542
100.67
3
20
2
5
0.387105
6xtk
1.7
2,020
TCW
B
201
kd
=
0.029
uM
-7.537602
MOAD
Kd=0.029uM
P02766,P02766
Transthyretin,Transthyretin
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
273.244
2.54542
100.67
3
20
2
5
0.387105
6xu1
2.2
2,020
DZ4
A
707
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3,Q9Y3Z3,Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
A
705
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
B
705
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
C
706
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
C
708
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3,Q9Y3Z3,Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
C
701
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3,Q9Y3Z3,Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
D
701
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3,Q9Y3Z3,Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
D
706
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
E
705
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
E
708
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3,Q9Y3Z3,Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
F
706
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3,Q9Y3Z3,Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
F
705
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
G
701
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3,Q9Y3Z3,Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
G
706
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
H
701
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3,Q9Y3Z3,Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1,Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xu1
2.2
2,020
DZ4
H
706
ki
=
0.78
uM
-6.107905
MOAD
Ki=0.78uM
Q9Y3Z3
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O1
486.167
-3.5548
273.02
8
30
3
16
0.304459
6xue
1.94
2,020
O1H
A
605
ic50
=
19
nM
-7.721246
MOAD
ic50=19.0nM
P21589
5'-nucleotidase
N#Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
450.893
4.73368
101
4
33
1
7
0.417931
6xue
1.94
2,020
O1H
B
605
ic50
=
19
nM
-7.721246
MOAD
ic50=19.0nM
P21589
5'-nucleotidase
N#Cc1ccc(Cn2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)cc1
450.893
4.73368
101
4
33
1
7
0.417931
6xug
2.09
2,020
O1Q
A
605
ic50
=
12
nM
-7.920819
MOAD
ic50=12.0nM
P21589
5'-nucleotidase
Cc1cccc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1
425.883
5.11132
77.21
3
31
1
6
0.427019
6xug
2.09
2,020
O1Q
B
605
ic50
=
12
nM
-7.920819
MOAD
ic50=12.0nM
P21589
5'-nucleotidase
Cc1cccc(-n2nccc2-c2cc(Cl)c3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1
425.883
5.11132
77.21
3
31
1
6
0.427019
6xuh
2.38
2,020
O1B
B
600
ki
=
0.7
uM
-6.154902
MOAD
Ki=0.7uM
P06744,P06744
Glucose-6-phosphate isomerase,Glucose-6-phosphate isomerase
[NH3+]CCNC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
287.185
-5.7275
189.85
8
18
5
8
0.272554
6xuh
2.38
2,020
O1B
D
600
ki
=
0.7
uM
-6.154902
MOAD
Ki=0.7uM
P06744,P06744
Glucose-6-phosphate isomerase,Glucose-6-phosphate isomerase
[NH3+]CCNC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
287.185
-5.7275
189.85
8
18
5
8
0.272554
6xuq
1.97
2,020
O1T
A
604
ki
=
88.4
nM
-7.053548
MOAD
Ki=88.4nM
P21589
5'-nucleotidase
C[C@H](Nc1cc(Cl)nc2c1cnn2[C@@H]1O[C@H](CO[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O)c1ccc(F)cc1
577.806
0.4573
204.98
9
37
3
13
0.234173
6xv1
1.95
2,020
8L9
A
403
ec50
=
5,700
nM
-5.244125
BindingDB
EC50=5700nM
Q8N6T7
NAD-dependent protein deacetylase sirtuin-6
Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1C(=O)[O-]
611.274
4.16852
132.47
7
34
2
6
0.412575
6xv6
1.75
2,020
NCA
A
403
ic50
=
120,000
nM
-3.920819
BindingDB
IC50=120000nM
Q8N6T7
NAD-dependent protein deacetylase sirtuin-6
NC(=O)c1cccnc1
122.127
0.1805
55.98
1
9
1
2
0.577263
6xv6
1.75
2,020
NCA
B
403
ic50
=
120,000
nM
-3.920819
BindingDB
IC50=120000nM
Q8N6T7
NAD-dependent protein deacetylase sirtuin-6
NC(=O)c1cccnc1
122.127
0.1805
55.98
1
9
1
2
0.577263
6xv6
1.75
2,020
NCA
C
403
ic50
=
120,000
nM
-3.920819
BindingDB
IC50=120000nM
Q8N6T7
NAD-dependent protein deacetylase sirtuin-6
NC(=O)c1cccnc1
122.127
0.1805
55.98
1
9
1
2
0.577263
6xv6
1.75
2,020
NCA
D
403
ic50
=
120,000
nM
-3.920819
BindingDB
IC50=120000nM
Q8N6T7
NAD-dependent protein deacetylase sirtuin-6
NC(=O)c1cccnc1
122.127
0.1805
55.98
1
9
1
2
0.577263
6xv6
1.75
2,020
NCA
E
403
ic50
=
120,000
nM
-3.920819
BindingDB
IC50=120000nM
Q8N6T7
NAD-dependent protein deacetylase sirtuin-6
NC(=O)c1cccnc1
122.127
0.1805
55.98
1
9
1
2
0.577263
6xv6
1.75
2,020
NCA
F
403
ic50
=
120,000
nM
-3.920819
BindingDB
IC50=120000nM
Q8N6T7,Q8N6T7
NAD-dependent protein deacetylase sirtuin-6,NAD-dependent protein deacetylase sirtuin-6
NC(=O)c1cccnc1
122.127
0.1805
55.98
1
9
1
2
0.577263
6xva
2.3
2,020
O2K
A
1001
ic50
=
0.24
uM
-6.619789
MOAD
ic50=0.24uM
P10721,P10721
Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit
CCC(=O)NCc1cc(C)cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)c1
514.582
4.95512
111.67
10
38
2
7
0.307797
6xva
2.3
2,020
O2K
B
1001
ic50
=
0.24
uM
-6.619789
MOAD
ic50=0.24uM
P10721,P10721
Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit
CCC(=O)NCc1cc(C)cc(NC(=O)Cc2ncc(Oc3ccnc4cc(OC)ccc34)cc2OC)c1
514.582
4.95512
111.67
10
38
2
7
0.307797
6xvg
2.1
2,020
8L9
A
404
ec50
=
5,700
nM
-5.244125
BindingDB
EC50=5700nM
Q8N6T7,Q8N6T7
NAD-dependent protein deacetylase sirtuin-6,NAD-dependent protein deacetylase sirtuin-6
Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1C(=O)[O-]
611.274
4.16852
132.47
7
34
2
6
0.412575
6xvg
2.1
2,020
8L9
B
404
ec50
=
5,700
nM
-5.244125
BindingDB
EC50=5700nM
Q8N6T7,Q8N6T7
NAD-dependent protein deacetylase sirtuin-6,NAD-dependent protein deacetylase sirtuin-6
Cc1cc(F)c(Br)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1C(=O)[O-]
611.274
4.16852
132.47
7
34
2
6
0.412575