Datasets:
StructureCloud
/
HiQBind

Dataset card Data Studio Files
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
5uo0
1.97
2,017
8FD
B
803
ki
=
0.05
uM
-7.30103
MOAD
Ki=0.05uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+][C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uo1
1.9
2,017
8EV
A
803
ki
=
0.036
uM
-7.443697
MOAD
Ki=0.036uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+]Cc1cc(C#N)cc(OCc2ccc3ccc(N)nc3c2)c1
319.388
1.96088
88.54
5
24
2
4
0.752202
5uo1
1.9
2,017
8EV
B
803
ki
=
0.036
uM
-7.443697
MOAD
Ki=0.036uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+]Cc1cc(C#N)cc(OCc2ccc3ccc(N)nc3c2)c1
319.388
1.96088
88.54
5
24
2
4
0.752202
5uo2
1.947
2,017
8J4
A
803
ki
=
0.125
uM
-6.90309
MOAD
Ki=0.125uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CCc1cc(C[NH2+]C)cc(OCc2ccc3ccc(N)nc3c2)c1
322.432
2.6516
64.75
6
24
2
3
0.733124
5uo2
1.947
2,017
8J4
B
803
ki
=
0.125
uM
-6.90309
MOAD
Ki=0.125uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
CCc1cc(C[NH2+]C)cc(OCc2ccc3ccc(N)nc3c2)c1
322.432
2.6516
64.75
6
24
2
3
0.733124
5uo3
2.2
2,017
8EY
A
804
ki
=
31
nM
-7.508638
BindingDB
Ki=31nM
P29475
Nitric oxide synthase, brain
C[NH2+]Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
333.415
2.2693
88.54
5
25
2
4
0.749477
5uo3
2.2
2,017
8EY
A
803
ki
=
31
nM
-7.508638
BindingDB
Ki=31nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+]Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
333.415
2.2693
88.54
5
25
2
4
0.749477
5uo3
2.2
2,017
8EY
B
804
ki
=
31
nM
-7.508638
BindingDB
Ki=31nM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+]Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
333.415
2.2693
88.54
5
25
2
4
0.749477
5uo4
2.0
2,017
8F1
A
803
ki
=
0.061
uM
-7.21467
MOAD
Ki=0.061uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+]CCc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
347.442
2.3118
88.54
6
26
2
4
0.716048
5uo4
2.0
2,017
8F1
B
803
ki
=
0.061
uM
-7.21467
MOAD
Ki=0.061uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+]CCc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
347.442
2.3118
88.54
6
26
2
4
0.716048
5uo5
2.0
2,017
M4R
A
803
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uo5
2.0
2,017
8FD
A
804
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+][C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uo5
2.0
2,017
8FD
B
804
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+][C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uo5
2.0
2,017
M4R
B
803
ki
=
0.074
uM
-7.130768
MOAD
Ki=0.074uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uo6
1.96
2,017
M4R
A
803
ki
=
0.065
uM
-7.187087
MOAD
Ki=0.065uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uo6
1.96
2,017
M4R
B
803
ki
=
0.065
uM
-7.187087
MOAD
Ki=0.065uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uo7
2.06
2,017
8FD
A
803
ki
=
0.046
uM
-7.337242
MOAD
Ki=0.046uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+][C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uo7
2.06
2,017
8FD
B
804
ki
=
0.046
uM
-7.337242
MOAD
Ki=0.046uM
P29475,P29475
Nitric oxide synthase, brain,Nitric oxide synthase, brain
C[NH2+][C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uo8
2.18
2,017
8EV
A
503
ki
=
12.3
uM
-4.910095
MOAD
Ki=12.3uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+]Cc1cc(C#N)cc(OCc2ccc3ccc(N)nc3c2)c1
319.388
1.96088
88.54
5
24
2
4
0.752202
5uo8
2.18
2,017
8EV
B
503
ki
=
12.3
uM
-4.910095
MOAD
Ki=12.3uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+]Cc1cc(C#N)cc(OCc2ccc3ccc(N)nc3c2)c1
319.388
1.96088
88.54
5
24
2
4
0.752202
5uo8
2.18
2,017
8EV
C
503
ki
=
12.3
uM
-4.910095
MOAD
Ki=12.3uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+]Cc1cc(C#N)cc(OCc2ccc3ccc(N)nc3c2)c1
319.388
1.96088
88.54
5
24
2
4
0.752202
5uo8
2.18
2,017
8EV
D
503
ki
=
12.3
uM
-4.910095
MOAD
Ki=12.3uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+]Cc1cc(C#N)cc(OCc2ccc3ccc(N)nc3c2)c1
319.388
1.96088
88.54
5
24
2
4
0.752202
5uo9
2.19
2,017
8J4
A
503
ki
=
43
uM
-4.366532
MOAD
Ki=43.0uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
CCc1cc(C[NH2+]C)cc(OCc2ccc3ccc(N)nc3c2)c1
322.432
2.6516
64.75
6
24
2
3
0.733124
5uo9
2.19
2,017
8J4
B
503
ki
=
43
uM
-4.366532
MOAD
Ki=43.0uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
CCc1cc(C[NH2+]C)cc(OCc2ccc3ccc(N)nc3c2)c1
322.432
2.6516
64.75
6
24
2
3
0.733124
5uo9
2.19
2,017
8J4
C
503
ki
=
43
uM
-4.366532
MOAD
Ki=43.0uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
CCc1cc(C[NH2+]C)cc(OCc2ccc3ccc(N)nc3c2)c1
322.432
2.6516
64.75
6
24
2
3
0.733124
5uo9
2.19
2,017
8J4
D
503
ki
=
43
uM
-4.366532
MOAD
Ki=43.0uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
CCc1cc(C[NH2+]C)cc(OCc2ccc3ccc(N)nc3c2)c1
322.432
2.6516
64.75
6
24
2
3
0.733124
5uoa
2.2
2,017
8EY
A
502
ki
=
5.63
uM
-5.249492
MOAD
Ki=5.63uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+]Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
333.415
2.2693
88.54
5
25
2
4
0.749477
5uoa
2.2
2,017
8EY
A
503
ki
=
5.63
uM
-5.249492
MOAD
Ki=5.63uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+]Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
333.415
2.2693
88.54
5
25
2
4
0.749477
5uoa
2.2
2,017
8EY
B
503
ki
=
5.63
uM
-5.249492
MOAD
Ki=5.63uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+]Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
333.415
2.2693
88.54
5
25
2
4
0.749477
5uoa
2.2
2,017
8EY
B
502
ki
=
5.63
uM
-5.249492
MOAD
Ki=5.63uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+]Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
333.415
2.2693
88.54
5
25
2
4
0.749477
5uob
2.292
2,017
M4R
A
502
ki
=
16.1
uM
-4.793174
MOAD
Ki=16.1uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uob
2.292
2,017
M4R
A
503
ki
=
16.1
uM
-4.793174
MOAD
Ki=16.1uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uob
2.292
2,017
M4R
B
503
ki
=
16.1
uM
-4.793174
MOAD
Ki=16.1uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uob
2.292
2,017
M4R
B
502
ki
=
16.1
uM
-4.793174
MOAD
Ki=16.1uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uob
2.292
2,017
M4R
C
502
ki
=
16.1
uM
-4.793174
MOAD
Ki=16.1uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uob
2.292
2,017
M4R
C
503
ki
=
16.1
uM
-4.793174
MOAD
Ki=16.1uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uob
2.292
2,017
M4R
D
502
ki
=
16.1
uM
-4.793174
MOAD
Ki=16.1uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uob
2.292
2,017
M4R
D
503
ki
=
16.1
uM
-4.793174
MOAD
Ki=16.1uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+][C@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uoc
2.2
2,017
8FD
A
503
ki
=
22.2
uM
-4.653647
MOAD
Ki=22.2uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+][C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uoc
2.2
2,017
8FD
B
503
ki
=
22.2
uM
-4.653647
MOAD
Ki=22.2uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+][C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uoc
2.2
2,017
8FD
C
503
ki
=
22.2
uM
-4.653647
MOAD
Ki=22.2uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+][C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uoc
2.2
2,017
8FD
D
503
ki
=
22.2
uM
-4.653647
MOAD
Ki=22.2uM
P29474,P29474
Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial
C[NH2+][C@@H](C)Cc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
361.469
2.7003
88.54
6
27
2
4
0.706414
5uoo
1.69
2,017
8FV
A
501
ki
=
1.4
nM
-8.853872
MOAD
Ki=1.4nM
O60885
Bromodomain-containing protein 4
COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
435.487
5.91516
89.72
3
33
1
6
0.371335
5uor
2.75
2,017
8GV
A
1002
ic50
=
6.3
nM
-8.200659
BindingDB
EC50=6.3nM,IC50=6.3nM
Q99683
Mitogen-activated protein kinase kinase kinase 5
CC(C)n1cnnc1-c1cccc(N2Cc3ccc(OC[C@@H]4C[N@H+](C)CCO4)cc3C2=O)n1
449.535
1.3737
86.81
6
33
1
7
0.611895
5uor
2.75
2,017
8GV
B
1002
ic50
=
6.3
nM
-8.200659
BindingDB
EC50=6.3nM,IC50=6.3nM
Q99683
Mitogen-activated protein kinase kinase kinase 5
CC(C)n1cnnc1-c1cccc(N2Cc3ccc(OC[C@@H]4C[N@H+](C)CCO4)cc3C2=O)n1
449.535
1.3737
86.81
6
33
1
7
0.611895
5uov
1.33
2,017
8FP
A
201
ki
=
0.025
nM
-10.60206
MOAD
Ki=0.025nM
P03366,P03366
Protease,Protease
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(C(=O)N3CCC[C@@H]3c3nc(C)cs3)c2)cc1
704.915
5.48632
129.14
14
49
2
8
0.177818
5uox
2.5
2,017
8GY
A
1000
ic50
=
5.012
nM
-8.299989
MOAD
ic50=5.012nM
Q99683
Mitogen-activated protein kinase kinase kinase 5
CC(C)Oc1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3[C@H](C)CO)n1)C2
393.447
2.841
93.37
6
29
1
7
0.692174
5uox
2.5
2,017
8GY
B
1000
ic50
=
5.012
nM
-8.299989
MOAD
ic50=5.012nM
Q99683
Mitogen-activated protein kinase kinase kinase 5
CC(C)Oc1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3[C@H](C)CO)n1)C2
393.447
2.841
93.37
6
29
1
7
0.692174
5uoy
1.82
2,017
8HM
A
604
ic50
=
0.027
uM
-7.568636
MOAD
ic50=0.027uM
Q01064
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)C[N@H+](CC2CCOCC2)CC4)cc1
466.587
1.5302
75.09
5
33
1
8
0.482953
5uoy
1.82
2,017
8HM
A
603
ic50
=
0.027
uM
-7.568636
MOAD
ic50=0.027uM
Q01064
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
COc1ccc(Cn2c(=O)n3ncnc3c3c4c(sc32)C[N@H+](CC2CCOCC2)CC4)cc1
466.587
1.5302
75.09
5
33
1
8
0.482953
5up0
2.04
2,017
8HP
A
603
ic50
=
0.46
uM
-6.337242
MOAD
ic50=0.46uM
Q01064
Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B
O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCCC3
370.865
3.6862
52.19
2
25
0
6
0.540453
5up3
2.95
2,017
8GS
A
1000
ic50
=
13
nM
-7.886057
BindingDB
IC50=13nM
Q99683
Mitogen-activated protein kinase kinase kinase 5
CC(C)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
319.368
3.0814
63.91
3
24
0
5
0.743997
5up3
2.95
2,017
8GS
B
1000
ic50
=
13
nM
-7.886057
BindingDB
IC50=13nM
Q99683
Mitogen-activated protein kinase kinase kinase 5
CC(C)n1cnnc1-c1cccc(N2Cc3ccccc3C2=O)n1
319.368
3.0814
63.91
3
24
0
5
0.743997
5upe
1.93
2,017
8HY
A
901
ki
=
9
nM
-8.045757
MOAD
Ki=9.0nM
P43490,P43490
Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase
O=C(NCCCc1ccccc1)c1ccc(NC(=O)n2cc3ccccc3c2)cc1
397.478
5.0841
63.13
6
30
2
3
0.445559
5upe
1.93
2,017
8HY
B
501
ki
=
9
nM
-8.045757
MOAD
Ki=9.0nM
P43490,P43490
Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase
O=C(NCCCc1ccccc1)c1ccc(NC(=O)n2cc3ccccc3c2)cc1
397.478
5.0841
63.13
6
30
2
3
0.445559
5upf
1.69
2,017
8HV
A
901
ki
=
2.5
nM
-8.60206
MOAD
Ki=2.5nM
P43490,P43490
Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase
CC(C)(O)C(=O)N1CCC(c2ccc(NC(=O)n3cc4ccc(F)cc4c3)cc2)CC1
423.488
4.3375
74.57
3
31
2
4
0.658242
5upf
1.69
2,017
8HV
B
501
ki
=
2.5
nM
-8.60206
MOAD
Ki=2.5nM
P43490,P43490
Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase
CC(C)(O)C(=O)N1CCC(c2ccc(NC(=O)n3cc4ccc(F)cc4c3)cc2)CC1
423.488
4.3375
74.57
3
31
2
4
0.658242
5upg
1.7
2,017
8GJ
A
401
ic50
=
1.1
nM
-8.958607
BindingDB
IC50=1.1nM
P47205
UDP-3-O-acyl-N-acetylglucosamine deacetylase
COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c(F)c1
412.439
1.3618
114.7
7
28
2
7
0.524266
5upj
2.3
1,997
UIN
B
100
ki
=
75
nM
-7.124939
MOAD
Ki=75.0nM
P04584,P04584
HIV-2 PROTEASE,HIV-2 PROTEASE
CC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
312.409
4.5463
50.44
3
23
1
3
0.904479
5upz
1.27
2,017
8HD
A
201
ki
=
0.63
nM
-9.200659
MOAD
Ki=0.63nM
P03366,P03366
Protease,Protease
Cc1coc(CN(C)C(=O)c2cccc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(CO)cc3)c2)n1
662.809
3.79642
153.28
15
47
3
8
0.173879
5uq9
3.0
2,018
8HS
F
501
ki
=
35
nM
-7.455932
BindingDB
Ki=35nM
P52209,P52209
6-phosphogluconate dehydrogenase, decarboxylating,6-phosphogluconate dehydrogenase, decarboxylating
CC1(C)O[C@H](COP(=O)([O-])[O-])[C@H](C(=O)NO)O1
269.146
-2.1428
140.21
4
17
2
8
0.334339
5uqe
3.6
2,017
04A
A
701
kd
=
200
nM
-6.69897
BindingDB
IC50=100nM,Kd=200nM
O94925,O94925,O94925,O94925
Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial
O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
524.697
4.2704
109.76
12
35
2
9
0.266394
5uqe
3.6
2,017
04A
B
701
kd
=
200
nM
-6.69897
BindingDB
IC50=100nM,Kd=200nM
O94925,O94925,O94925,O94925
Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial,Glutaminase kidney isoform, mitochondrial
O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
524.697
4.2704
109.76
12
35
2
9
0.266394
5uqe
3.6
2,017
04A
F
701
kd
=
200
nM
-6.69897
BindingDB
IC50=100nM,Kd=200nM
O94925
Glutaminase kidney isoform, mitochondrial
O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
524.697
4.2704
109.76
12
35
2
9
0.266394
5uqv
2.84
2,017
8JM
A
601
ic50
=
750
nM
-6.124939
BindingDB
IC50=750nM,EC50=300nM
Q93009
Ubiquitin carboxyl-terminal hydrolase 7
CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1
330.391
4.1421
87.82
3
25
3
4
0.526561
5uqv
2.84
2,017
8JM
B
601
ic50
=
750
nM
-6.124939
BindingDB
IC50=750nM,EC50=300nM
Q93009
Ubiquitin carboxyl-terminal hydrolase 7
CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1
330.391
4.1421
87.82
3
25
3
4
0.526561
5uqx
2.23
2,017
8JP
A
601
kd
=
246
uM
-3.609065
MOAD
Kd=246.0uM
Q93009
Ubiquitin carboxyl-terminal hydrolase 7
CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(O)cc1
348.406
3.0204
101.13
4
26
3
5
0.672644
5uqx
2.23
2,017
8JP
B
601
kd
=
246
uM
-3.609065
MOAD
Kd=246.0uM
Q93009
Ubiquitin carboxyl-terminal hydrolase 7
CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(O)cc1
348.406
3.0204
101.13
4
26
3
5
0.672644
5ur6
1.631
2,017
8KM
A
207
ic50
=
87
nM
-7.060481
MOAD
ic50=87.0nM
O49686
Abscisic acid receptor PYR1
Cc1ccc(CS(=O)(=O)Nc2ccc(C#N)c(C3CC3)c2)cc1
326.421
3.686
69.96
5
23
1
3
0.910777
5ur9
2.19800343737
2,017
8KS
A
201
ki
=
0.9
uM
-6.045757
MOAD
Ki=0.9uM
Q01469
Fatty acid-binding protein, epidermal
O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
421.472
4.3087
66.43
5
32
0
4
0.355811
5ur9
2.19800343737
2,017
8KS
B
201
ki
=
0.9
uM
-6.045757
MOAD
Ki=0.9uM
Q01469,Q01469,Q01469
Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal
O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
421.472
4.3087
66.43
5
32
0
4
0.355811
5ur9
2.19800343737
2,017
8KS
C
201
ki
=
0.9
uM
-6.045757
MOAD
Ki=0.9uM
Q01469,Q01469
Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal
O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
421.472
4.3087
66.43
5
32
0
4
0.355811
5ur9
2.19800343737
2,017
8KS
D
201
ki
=
0.9
uM
-6.045757
MOAD
Ki=0.9uM
Q01469
Fatty acid-binding protein, epidermal
O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
421.472
4.3087
66.43
5
32
0
4
0.355811
5ur9
2.19800343737
2,017
8KS
E
201
ki
=
0.9
uM
-6.045757
MOAD
Ki=0.9uM
Q01469,Q01469
Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal
O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
421.472
4.3087
66.43
5
32
0
4
0.355811
5ur9
2.19800343737
2,017
8KS
F
201
ki
=
0.9
uM
-6.045757
MOAD
Ki=0.9uM
Q01469,Q01469
Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal
O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
421.472
4.3087
66.43
5
32
0
4
0.355811
5ur9
2.19800343737
2,017
8KS
G
201
ki
=
0.9
uM
-6.045757
MOAD
Ki=0.9uM
Q01469,Q01469,Q01469
Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal,Fatty acid-binding protein, epidermal
O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
421.472
4.3087
66.43
5
32
0
4
0.355811
5ur9
2.19800343737
2,017
8KS
H
201
ki
=
0.9
uM
-6.045757
MOAD
Ki=0.9uM
Q01469
Fatty acid-binding protein, epidermal
O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
421.472
4.3087
66.43
5
32
0
4
0.355811
5ura
1.85002167328
2,017
8KS
A
201
ki
=
0.4
uM
-6.39794
MOAD
Ki=0.4uM
O15540,O15540
Fatty acid-binding protein, brain,Fatty acid-binding protein, brain
O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
421.472
4.3087
66.43
5
32
0
4
0.355811
5ura
1.85002167328
2,017
8KS
B
201
ki
=
0.4
uM
-6.39794
MOAD
Ki=0.4uM
O15540
Fatty acid-binding protein, brain
O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
421.472
4.3087
66.43
5
32
0
4
0.355811
5ura
1.85002167328
2,017
8KS
C
201
ki
=
0.4
uM
-6.39794
MOAD
Ki=0.4uM
O15540
Fatty acid-binding protein, brain
O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
421.472
4.3087
66.43
5
32
0
4
0.355811
5ura
1.85002167328
2,017
8KS
D
201
ki
=
0.4
uM
-6.39794
MOAD
Ki=0.4uM
O15540
Fatty acid-binding protein, brain
O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
421.472
4.3087
66.43
5
32
0
4
0.355811
5urk
2.95
2,017
8LP
A
2202
ic50
=
790
nM
-6.102373
BindingDB
IC50=790nM
O75643
U5 small nuclear ribonucleoprotein 200 kDa helicase
O=C1Nc2cc(=O)n(Cc3ccccc3)cc2CN1c1cccc(OCc2ccccc2)c1
437.499
5.0277
63.57
6
33
1
4
0.460316
5usq
2.55
2,017
8LY
A
500
ic50
=
100
nM
-7
BindingDB
EC50=1000nM,IC50=100nM
P36897
TGF-beta receptor type-1
Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3cn(CC4CC[NH2+]CC4)nc23)ccn1
437.93
4.0028
72.24
5
31
2
5
0.494651
5usy
2.0
2,017
SKE
A
1201
kd
=
220
nM
-6.657577
BindingDB
Kd=220nM,IC50=2960nM,Ki=220000nM
O60674
Tyrosine-protein kinase JAK2
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
394.363
1.218
145.99
4
27
3
8
0.602789
5usy
2.0
2,017
SKE
B
1201
kd
=
220
nM
-6.657577
BindingDB
Kd=220nM,IC50=2960nM,Ki=220000nM
O60674
Tyrosine-protein kinase JAK2
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
394.363
1.218
145.99
4
27
3
8
0.602789
5usz
2.103
2,017
SKE
A
901
kd
=
106
nM
-6.974694
MOAD
Kd=106.0nM
O60674
Tyrosine-protein kinase JAK2
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
394.363
1.218
145.99
4
27
3
8
0.602789
5ut0
2.102
2,017
35R
A
903
kd
=
11
nM
-7.958607
BindingDB
Kd=11nM
O60674
Tyrosine-protein kinase JAK2
O=C(Nc1c[nH]nc1-c1nc2cc(C[NH+]3CCOCC3)ccc2[nH]1)NC1CC1
382.448
0.652
112.16
5
28
5
4
0.446029
5ut2
1.75
2,017
3YT
A
903
ic50
=
1,750
nM
-5.756962
BindingDB
IC50=1750nM
O60674
Tyrosine-protein kinase JAK2
NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2[NH3+])nc1Nc1cccc(-n2nccn2)c1
394.463
0.8648
151.28
6
29
4
8
0.483866
5ut3
1.501
2,017
IK1
A
901
ic50
=
61
nM
-7.21467
BindingDB
IC50=61nM
O60674
Tyrosine-protein kinase JAK2
NC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O
261.306
2.0046
98.21
3
18
3
3
0.787077
5ut4
2.0
2,017
DQX
A
901
kd
=
42
uM
-4.376751
MOAD
Kd=42.0uM
O60674
Tyrosine-protein kinase JAK2
Fc1cc(-c2cccc3ncc(-c4cnn(C5CC[NH2+]CC5)c4)nc23)cc(F)c1C[NH+]1CCOCC1
492.574
1.7519
73.88
5
36
2
5
0.445418
5ut5
1.9
2,017
2HB
A
905
ic50
>=
10,000
nM
-5
BindingDB
IC50=>10000nM
O60674
Tyrosine-protein kinase JAK2
O=C(Nc1nc2cccc(-c3ccc(C[NH+]4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
426.522
0.5581
97.87
5
30
2
6
0.62132
5ut6
1.645
2,017
8MY
A
901
kd
=
57.3
uM
-4.241845
MOAD
Kd=57.3uM
O60674
Tyrosine-protein kinase JAK2
N#Cc1ccc(Nc2nc(N)cc(-n3ccc(CO)n3)n2)cc1
307.317
1.35208
125.67
4
23
3
8
0.663812
5utp
2.2
2,017
8M7
A
900
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
B4EA43
Beta-hexosaminidase
CCC(CC)C(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
409.439
0.5825
149.71
7
29
5
8
0.326529
5utp
2.2
2,017
8M7
B
901
ki
=
3
uM
-5.522879
MOAD
Ki=3.0uM
B4EA43
Beta-hexosaminidase
CCC(CC)C(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
409.439
0.5825
149.71
7
29
5
8
0.326529
5utq
2.2
2,017
OAN
A
401
ki
=
0.05
uM
-7.30103
MOAD
Ki=0.05uM
B4EA43
Beta-hexosaminidase
CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
353.331
-0.8338
149.71
4
25
5
8
0.349983
5utq
2.2
2,017
OAN
B
401
ki
=
0.05
uM
-7.30103
MOAD
Ki=0.05uM
B4EA43
Beta-hexosaminidase
CC(=O)N[C@H]1/C(=N/OC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
353.331
-0.8338
149.71
4
25
5
8
0.349983
5utr
2.15
2,017
8MP
A
401
kd
=
7
uM
-5.154902
MOAD
Kd=7.0uM
B4EA43
Beta-hexosaminidase
CCCC(=O)N[C@H]1C[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O
233.288
-3.069
106.4
3
16
5
4
0.356468
5utr
2.15
2,017
8MP
B
401
kd
=
7
uM
-5.154902
MOAD
Kd=7.0uM
B4EA43
Beta-hexosaminidase
CCCC(=O)N[C@H]1C[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O
233.288
-3.069
106.4
3
16
5
4
0.356468
5uuu
2.7
2,017
QRW
A
601
ic50
=
18
nM
-7.744727
BindingDB
EC50=10000nM,IC50=18nM
P25098
Beta-adrenergic receptor kinase 1
Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1
466.467
4.438
84.73
7
34
2
6
0.420827
5uv1
2.4
2,017
0FV
A
704
ki
=
2.4
uM
-5.619789
MOAD
Ki=2.4uM
A0A1C9J6A7
(+)-limonene synthase
CC(C)=CCC/C(C)=C(\F)CO[P@](=O)([O-])OP(=O)([O-])[O-]
329.177
1.3066
121.78
8
20
0
7
0.485715