Datasets:
StructureCloud
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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
3gz9
2.0
2,009
D32
A
1
ki
=
0.004
uM
-8.39794
MOAD
Ki=0.004uM
Q03181
Peroxisome proliferator-activated receptor delta
C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)[O-])c(C)c1C
515.529
5.19314
67.82
10
36
0
6
0.346305
3h03
1.9
2,009
UBP
A
801
ic50
=
135
uM
-3.869666
MOAD
ic50=135.0uM
P19491
Glutamate receptor 2
[NH3+][C@@H](Cn1ccc(=O)n(CCC(=O)[O-])c1=O)C(=O)[O-]
270.221
-5.4896
151.9
6
19
1
8
0.54388
3h03
1.9
2,009
UBP
B
802
ic50
=
135
uM
-3.869666
MOAD
ic50=135.0uM
P19491
Glutamate receptor 2
[NH3+][C@@H](Cn1ccc(=O)n(CCC(=O)[O-])c1=O)C(=O)[O-]
270.221
-5.4896
151.9
6
19
1
8
0.54388
3h03
1.9
2,009
UBP
D
803
ic50
=
135
uM
-3.869666
MOAD
ic50=135.0uM
P19491
Glutamate receptor 2
[NH3+][C@@H](Cn1ccc(=O)n(CCC(=O)[O-])c1=O)C(=O)[O-]
270.221
-5.4896
151.9
6
19
1
8
0.54388
3h03
1.9
2,009
UBP
G
804
ic50
=
135
uM
-3.869666
MOAD
ic50=135.0uM
P19491
Glutamate receptor 2
[NH3+][C@@H](Cn1ccc(=O)n(CCC(=O)[O-])c1=O)C(=O)[O-]
270.221
-5.4896
151.9
6
19
1
8
0.54388
3h06
2.8
2,009
VBP
N
802
ic50
=
290,000
nM
-3.537602
BindingDB
IC50=290000nM
P19491
Glutamate receptor 2
[NH3+][C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)[O-])cc2)c1=O)C(=O)[O-]
332.292
-4.2178
151.9
6
24
1
8
0.565717
3h06
2.8
2,009
VBP
P
805
ic50
=
290,000
nM
-3.537602
BindingDB
IC50=290000nM
P19491
Glutamate receptor 2
[NH3+][C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)[O-])cc2)c1=O)C(=O)[O-]
332.292
-4.2178
151.9
6
24
1
8
0.565717
3h06
2.8
2,009
VBP
H
806
ic50
=
290,000
nM
-3.537602
BindingDB
IC50=290000nM
P19491
Glutamate receptor 2
[NH3+][C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)[O-])cc2)c1=O)C(=O)[O-]
332.292
-4.2178
151.9
6
24
1
8
0.565717
3h06
2.8
2,009
VBP
G
803
ic50
=
290,000
nM
-3.537602
BindingDB
IC50=290000nM
P19491,P19491
Glutamate receptor 2,Glutamate receptor 2
[NH3+][C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)[O-])cc2)c1=O)C(=O)[O-]
332.292
-4.2178
151.9
6
24
1
8
0.565717
3h06
2.8
2,009
VBP
E
808
ic50
=
290,000
nM
-3.537602
BindingDB
IC50=290000nM
P19491
Glutamate receptor 2
[NH3+][C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)[O-])cc2)c1=O)C(=O)[O-]
332.292
-4.2178
151.9
6
24
1
8
0.565717
3h06
2.8
2,009
VBP
B
807
ic50
=
290,000
nM
-3.537602
BindingDB
IC50=290000nM
P19491,P19491
Glutamate receptor 2,Glutamate receptor 2
[NH3+][C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)[O-])cc2)c1=O)C(=O)[O-]
332.292
-4.2178
151.9
6
24
1
8
0.565717
3h06
2.8
2,009
VBP
J
804
ic50
=
290,000
nM
-3.537602
BindingDB
IC50=290000nM
P19491
Glutamate receptor 2
[NH3+][C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)[O-])cc2)c1=O)C(=O)[O-]
332.292
-4.2178
151.9
6
24
1
8
0.565717
3h06
2.8
2,009
VBP
L
801
ic50
=
290,000
nM
-3.537602
BindingDB
IC50=290000nM
P19491,P19491
Glutamate receptor 2,Glutamate receptor 2
[NH3+][C@@H](Cn1ccc(=O)n(Cc2ccc(C(=O)[O-])cc2)c1=O)C(=O)[O-]
332.292
-4.2178
151.9
6
24
1
8
0.565717
3h0a
2.1
2,009
D30
D
500
ki
=
0.033
uM
-7.481486
MOAD
Ki=0.033uM
P37231
Peroxisome proliferator-activated receptor gamma
CCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)[O-])c2c1CCCC2
569.621
6.2353
67.82
10
40
0
6
0.269661
3h0c
2.66
2,009
PS4
A
1
ic50
=
0.38
nM
-9.420216
BindingDB
IC50=0.38nM
P27487
Dipeptidyl peptidase 4
CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H]([NH3+])Cc2cccc(Cl)c2)c1
479.022
1.7076
111.19
8
32
2
4
0.601082
3h0c
2.66
2,009
PS4
B
1
ic50
=
0.38
nM
-9.420216
BindingDB
IC50=0.38nM
P27487
Dipeptidyl peptidase 4
CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H]([NH3+])Cc2cccc(Cl)c2)c1
479.022
1.7076
111.19
8
32
2
4
0.601082
3h0v
2.24
2,009
M2T
A
368
ic50
=
15
uM
-4.823909
MOAD
ic50=15.0uM
P17707,P17707
S-adenosylmethionine decarboxylase proenzyme,S-adenosylmethionine decarboxylase proenzyme
C[SH](C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
313.383
-0.7115
119.31
3
21
4
8
0.552523
3h0w
1.81
2,009
N8M
A
368
ic50
=
600
nM
-6.221849
MOAD
ic50=600.0nM
P17707,P17707
S-adenosylmethionine decarboxylase proenzyme,S-adenosylmethionine decarboxylase proenzyme
Cc1nc2c(N)ncnc2n1[C@@H]1O[C@H](C[NH+](C)C)[C@@H](O)[C@H]1O
309.35
-2.51938
123.75
3
22
4
8
0.493156
3h0y
2.5
2,009
48B
A
1
ic50
=
0.006
uM
-8.221849
MOAD
ic50=0.006uM
O14965
Serine/threonine-protein kinase 6
O=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1Cl
449.873
5.7142
99.17
6
32
4
6
0.281118
3h0z
2.92
2,009
45B
A
1
ic50
=
4.3
nM
-8.366532
BindingDB
IC50=4.3nM
O14965
Serine/threonine-protein kinase 6
CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
602.07
5.2418
119.56
8
43
3
7
0.252567
3h0z
2.92
2,009
45B
B
1
ic50
=
4.3
nM
-8.366532
BindingDB
IC50=4.3nM
O14965
Serine/threonine-protein kinase 6
CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
602.07
5.2418
119.56
8
43
3
7
0.252567
3h0z
2.92
2,009
45B
C
1
ic50
=
4.3
nM
-8.366532
BindingDB
IC50=4.3nM
O14965,O14965
Serine/threonine-protein kinase 6,Serine/threonine-protein kinase 6
CC(=O)N1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1
602.07
5.2418
119.56
8
43
3
7
0.252567
3h1x
1.4
2,009
IMN
A
301
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P59071
Phospholipase A2 VRV-PL-VIIIa
COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1
356.785
2.59262
71.36
4
25
0
5
0.72001
3h21
2.32
2,009
B52
B
278
ic50
=
19.8
uM
-4.703335
MOAD
ic50=19.8uM
Q81VW8
Dihydropteroate synthase
C[C@@H](C(=O)[O-])c1nn(C)c2nc(N)[nH]c(=O)c2c1=O
264.221
-2.5476
146.79
2
19
2
8
0.606439
3h21
2.32
2,009
B52
A
278
ic50
=
19.8
uM
-4.703335
MOAD
ic50=19.8uM
Q81VW8
Dihydropteroate synthase
C[C@@H](C(=O)[O-])c1nn(C)c2nc(N)[nH]c(=O)c2c1=O
264.221
-2.5476
146.79
2
19
2
8
0.606439
3h22
2.4
2,009
B53
A
901
ic50
=
8
uM
-5.09691
MOAD
ic50=8.0uM
Q81VW8
Dihydropteroate synthase
Nc1nc(N)c(N=O)c(=O)[nH]1
155.117
-0.6678
127.22
1
11
3
6
0.463223
3h22
2.4
2,009
B53
B
902
ic50
=
8
uM
-5.09691
MOAD
ic50=8.0uM
Q81VW8
Dihydropteroate synthase
Nc1nc(N)c(N=O)c(=O)[nH]1
155.117
-0.6678
127.22
1
11
3
6
0.463223
3h23
2.2
2,009
B54
B
502
ic50
=
19.3
uM
-4.714443
MOAD
ic50=19.3uM
Q81VW8
Dihydropteroate synthase
Nc1nc(NCCCOc2ccc(C(=O)[O-])cc2)c(N=O)c(=O)[nH]1
332.296
-0.0055
162.59
8
24
3
9
0.448771
3h23
2.2
2,009
B54
A
511
ic50
=
19.3
uM
-4.714443
MOAD
ic50=19.3uM
Q81VW8
Dihydropteroate synthase
Nc1nc(NCCCOc2ccc(C(=O)[O-])cc2)c(N=O)c(=O)[nH]1
332.296
-0.0055
162.59
8
24
3
9
0.448771
3h26
2.5
2,009
B56
B
902
ic50
=
32.4
uM
-4.489455
MOAD
ic50=32.4uM
Q81VW8
Dihydropteroate synthase
CN1CC(C(=O)[O-])=Nc2c1nc(N)[nH]c2=O
222.184
-2.3757
127.5
1
16
2
7
0.545931
3h26
2.5
2,009
B56
A
901
ic50
=
32.4
uM
-4.489455
MOAD
ic50=32.4uM
Q81VW8
Dihydropteroate synthase
CN1CC(C(=O)[O-])=Nc2c1nc(N)[nH]c2=O
222.184
-2.3757
127.5
1
16
2
7
0.545931
3h2a
2.4
2,009
B57
A
901
ic50
=
108.9
uM
-3.962972
MOAD
ic50=108.9uM
Q81VW8
Dihydropteroate synthase
Nc1nc(N)c([N+](=O)[O-])c(=O)[nH]1
171.116
-1.1575
140.93
1
12
3
6
0.359176
3h2a
2.4
2,009
B57
B
902
ic50
=
108.9
uM
-3.962972
MOAD
ic50=108.9uM
Q81VW8
Dihydropteroate synthase
Nc1nc(N)c([N+](=O)[O-])c(=O)[nH]1
171.116
-1.1575
140.93
1
12
3
6
0.359176
3h2c
2.6
2,009
B58
A
901
ic50
>=
500,000
nM
-3.30103
BindingDB
IC50=>500000nM
Q81VW8
Dihydropteroate synthase
Nc1nnc(N)c2[nH]cnc12
150.145
-0.4827
106.5
0
11
3
5
0.469731
3h2c
2.6
2,009
B58
B
902
ic50
>=
500,000
nM
-3.30103
BindingDB
IC50=>500000nM
Q81VW8
Dihydropteroate synthase
Nc1nnc(N)c2[nH]cnc12
150.145
-0.4827
106.5
0
11
3
5
0.469731
3h2f
2.2
2,009
B60
A
901
ic50
=
86.7
uM
-4.061981
MOAD
ic50=86.7uM
Q81VW8
Dihydropteroate synthase
CN1CC=Nc2c1nc(N)[nH]c2=O
179.183
-0.4958
87.37
0
13
2
5
0.561879
3h2f
2.2
2,009
B60
B
902
ic50
=
86.7
uM
-4.061981
MOAD
ic50=86.7uM
Q81VW8
Dihydropteroate synthase
CN1CC=Nc2c1nc(N)[nH]c2=O
179.183
-0.4958
87.37
0
13
2
5
0.561879
3h2k
2.1
2,009
BOG
A
398
kd
=
76.7
uM
-4.115205
MOAD
Kd=76.7uM
Q5H5J0
esterase
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
292.372
0.1634
99.38
9
20
4
6
0.451952
3h2k
2.1
2,009
BOG
A
399
kd
=
76.7
uM
-4.115205
MOAD
Kd=76.7uM
Q5H5J0
esterase
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
292.372
0.1634
99.38
9
20
4
6
0.451952
3h2m
2.31
2,009
B61
A
901
ic50
=
215
uM
-3.667562
MOAD
ic50=215.0uM
Q81VW8
Dihydropteroate synthase
CN1CC(CC(C)(C)O)=Nc2c1nc(N)[nH]c2=O
251.29
0.0354
107.6
2
18
3
6
0.687255
3h2m
2.31
2,009
B61
B
902
ic50
=
215
uM
-3.667562
MOAD
ic50=215.0uM
Q81VW8
Dihydropteroate synthase
CN1CC(CC(C)(C)O)=Nc2c1nc(N)[nH]c2=O
251.29
0.0354
107.6
2
18
3
6
0.687255
3h2n
2.4
2,009
B62
B
902
ic50
=
212.6
uM
-3.672437
MOAD
ic50=212.6uM
Q81VW8
Dihydropteroate synthase
C[C@@H]1CNc2nc(N)[nH]c(=O)c2N1
181.199
-0.422
95.83
0
13
4
5
0.435632
3h2n
2.4
2,009
B62
A
901
ic50
=
212.6
uM
-3.672437
MOAD
ic50=212.6uM
Q81VW8
Dihydropteroate synthase
C[C@@H]1CNc2nc(N)[nH]c(=O)c2N1
181.199
-0.422
95.83
0
13
4
5
0.435632
3h2o
2.7
2,009
B63
A
501
ic50
=
25,900
nM
-4.5867
BindingDB
IC50=25900nM
Q81VW8
Dihydropteroate synthase
Nc1nc2c(c(=O)[nH]1)N=C(CCNc1ccc(C(=O)[O-])cc1)CN2
327.324
-0.2842
148.32
5
24
4
8
0.589617
3h2o
2.7
2,009
B63
B
502
ic50
=
25,900
nM
-4.5867
BindingDB
IC50=25900nM
Q81VW8
Dihydropteroate synthase
Nc1nc2c(c(=O)[nH]1)N=C(CCNc1ccc(C(=O)[O-])cc1)CN2
327.324
-0.2842
148.32
5
24
4
8
0.589617
3h30
1.56
2,009
RFZ
A
337
ki
=
29.2
uM
-4.534617
MOAD
Ki=29.2uM
P68400
Casein kinase II subunit alpha
OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
319.144
0.9546
87.74
2
20
3
6
0.767177
3h30
1.56
2,009
RFZ
A
336
ki
=
29.2
uM
-4.534617
MOAD
Ki=29.2uM
P68400
Casein kinase II subunit alpha
OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
319.144
0.9546
87.74
2
20
3
6
0.767177
3h30
1.56
2,009
RFZ
B
336
ki
=
29.2
uM
-4.534617
MOAD
Ki=29.2uM
P68400
Casein kinase II subunit alpha
OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
319.144
0.9546
87.74
2
20
3
6
0.767177
3h3c
2.0
2,009
P1E
A
999
ic50
=
140
nM
-6.853872
MOAD
ic50=140.0nM
Q14289
Protein tyrosine kinase 2 beta
CNS(=O)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3[NH+](C)C)n2)cc1
459.518
1.6246
100.45
7
31
4
6
0.502317
3h4g
1.85
2,009
FID
A
2401
ic50
=
2.5
uM
-5.60206
MOAD
ic50=2.5uM
P50578
Alcohol dehydrogenase [NADP+]
NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
279.227
-0.5032
110.52
1
20
3
4
0.601496
3h4v
2.4
2,009
DVP
F
301
ki
=
0.1
uM
-7
MOAD
Ki=0.1uM
Q01782,Q01782,Q01782,Q01782
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
436.476
1.2215
162.24
5
32
3
10
0.495625
3h4v
2.4
2,009
DVP
C
301
ki
=
0.1
uM
-7
MOAD
Ki=0.1uM
Q01782,Q01782,Q01782,Q01782
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
436.476
1.2215
162.24
5
32
3
10
0.495625
3h4v
2.4
2,009
DVP
B
301
ki
=
0.1
uM
-7
MOAD
Ki=0.1uM
Q01782,Q01782,Q01782,Q01782
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
436.476
1.2215
162.24
5
32
3
10
0.495625
3h4v
2.4
2,009
DVP
A
301
ki
=
0.1
uM
-7
MOAD
Ki=0.1uM
Q01782,Q01782,Q01782,Q01782
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
436.476
1.2215
162.24
5
32
3
10
0.495625
3h4v
2.4
2,009
DVP
D
301
ki
=
0.1
uM
-7
MOAD
Ki=0.1uM
Q01782,Q01782,Q01782,Q01782
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
436.476
1.2215
162.24
5
32
3
10
0.495625
3h4v
2.4
2,009
DVP
E
301
ki
=
0.1
uM
-7
MOAD
Ki=0.1uM
Q01782,Q01782,Q01782,Q01782
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
436.476
1.2215
162.24
5
32
3
10
0.495625
3h4v
2.4
2,009
DVP
G
301
ki
=
0.1
uM
-7
MOAD
Ki=0.1uM
Q01782,Q01782,Q01782
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
436.476
1.2215
162.24
5
32
3
10
0.495625
3h4v
2.4
2,009
DVP
H
301
ki
=
0.1
uM
-7
MOAD
Ki=0.1uM
Q01782,Q01782,Q01782
Pteridine reductase 1,Pteridine reductase 1,Pteridine reductase 1
COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
436.476
1.2215
162.24
5
32
3
10
0.495625
3h52
2.8
2,009
486
A
3
kd
=
15
nM
-7.823909
BindingDB
IC50=1.1nM,Ki=1.2nM,EC50=872nM,Kd=15nM
P04150,P04150,P04150,O75376
Glucocorticoid receptor,Glucocorticoid receptor,Glucocorticoid receptor,Nuclear receptor corepressor 1
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
429.604
5.4065
40.54
2
32
1
3
0.639526
3h52
2.8
2,009
486
B
1
kd
=
15
nM
-7.823909
BindingDB
IC50=1.1nM,Ki=1.2nM,EC50=872nM,Kd=15nM
P04150,O75376,P04150
Glucocorticoid receptor,Nuclear receptor corepressor 1,Glucocorticoid receptor
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
429.604
5.4065
40.54
2
32
1
3
0.639526
3h52
2.8
2,009
486
C
4
kd
=
15
nM
-7.823909
BindingDB
IC50=1.1nM,Ki=1.2nM,EC50=872nM,Kd=15nM
P04150,P04150
Glucocorticoid receptor,Glucocorticoid receptor
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
429.604
5.4065
40.54
2
32
1
3
0.639526
3h52
2.8
2,009
486
D
2
kd
=
15
nM
-7.823909
BindingDB
IC50=1.1nM,Ki=1.2nM,EC50=872nM,Kd=15nM
P04150,P04150,P04150
Glucocorticoid receptor,Glucocorticoid receptor,Glucocorticoid receptor
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
429.604
5.4065
40.54
2
32
1
3
0.639526
3h5b
1.29
2,009
031
B
404
ki
=
0.099
nM
-10.004365
MOAD
Ki=0.099nM
P03367,P03367
HIV-1 protease,HIV-1 protease
COc1ccc(S(=O)(=O)N(C[C@H]2CCC(=O)N2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3CCO[C@@H]3C2)cc1
601.722
2.2304
143.5
12
42
3
8
0.336221
3h5s
2.0
2,009
H5S
B
571
ic50
=
0.005
uM
-8.30103
MOAD
ic50=0.005uM
P26663
RNA-directed RNA polymerase
Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c3ccc3c4CN(S(C)(=O)=O)CC3)=C(O)[C@@H]2C(C)(C)C)ccc1F
575.684
3.21242
124.42
4
39
1
6
0.59719
3h5s
2.0
2,009
H5S
A
571
ic50
=
0.005
uM
-8.30103
MOAD
ic50=0.005uM
P26663
RNA-directed RNA polymerase
Cc1cc(CN2C(=O)C(C3=NS(=O)(=O)c4c3ccc3c4CN(S(C)(=O)=O)CC3)=C(O)[C@@H]2C(C)(C)C)ccc1F
575.684
3.21242
124.42
4
39
1
6
0.59719
3h5u
1.95
2,009
H5U
A
571
ic50
=
0.003
uM
-8.522879
MOAD
ic50=0.003uM
P26663
RNA-directed RNA polymerase
CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1
535.619
2.6355
133.21
6
36
2
6
0.584353
3h5u
1.95
2,009
H5U
B
571
ic50
=
0.003
uM
-8.522879
MOAD
ic50=0.003uM
P26663
RNA-directed RNA polymerase
CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(CNS(C)(=O)=O)cccc32)C(=O)N1Cc1ccc(F)cc1
535.619
2.6355
133.21
6
36
2
6
0.584353
3h6k
2.187
2,009
33T
A
293
ic50
=
26
nM
-7.585027
MOAD
ic50=26.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1Cl
479.883
3.4962
83.71
4
31
1
4
0.680319
3h6k
2.187
2,009
33T
B
293
ic50
=
26
nM
-7.585027
MOAD
ic50=26.0nM
P28845,P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1Cl
479.883
3.4962
83.71
4
31
1
4
0.680319
3h6k
2.187
2,009
33T
C
293
ic50
=
26
nM
-7.585027
MOAD
ic50=26.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1Cl
479.883
3.4962
83.71
4
31
1
4
0.680319
3h6k
2.187
2,009
33T
D
293
ic50
=
26
nM
-7.585027
MOAD
ic50=26.0nM
P28845,P28845
Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1
C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1Cl
479.883
3.4962
83.71
4
31
1
4
0.680319
3h6t
2.25
2,009
CYZ
C
265
ec50
=
7,600
nM
-5.119186
BindingDB
EC50=7600nM
P19491,P19491
Glutamate receptor 2,Glutamate receptor 2
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
389.886
1.2295
118.36
2
24
3
5
0.657169
3h6t
2.25
2,009
CYZ
A
265
ec50
=
7,600
nM
-5.119186
BindingDB
EC50=7600nM
P19491,P19491
Glutamate receptor 2,Glutamate receptor 2
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
389.886
1.2295
118.36
2
24
3
5
0.657169
3h6t
2.25
2,009
CYZ
B
265
ec50
=
7,600
nM
-5.119186
BindingDB
EC50=7600nM
P19491
Glutamate receptor 2
NS(=O)(=O)c1cc2c(cc1Cl)N[C@H]([C@H]1C[C@H]3C=C[C@@H]1C3)NS2(=O)=O
389.886
1.2295
118.36
2
24
3
5
0.657169
3h7b
1.88
2,010
MET-VAL
F
1-9
kd
=
41
uM
-4.387216
MOAD
Kd=41.0uM
P04439,P04439
HLA class I histocompatibility antigen, A-2 alpha chain,HLA class I histocompatibility antigen, A-2 alpha chain
CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C
1,172.417
-0.756
399.91
34
83
13
14
0.02738
3h7b
1.88
2,010
MET-VAL
C
1-9
kd
=
41
uM
-4.387216
MOAD
Kd=41.0uM
P04439
HLA class I histocompatibility antigen, A-2 alpha chain
CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C
1,172.417
-0.756
399.91
34
83
13
14
0.02738
3h7r
1.4
2,009
NAP
A
401
kd
=
584
nM
-6.233587
MOAD
Kd=584.0nM
O80944
Aldo-keto reductase
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
3h7u
1.25
2,009
NAP
A
401
kd
=
163
nM
-6.787812
MOAD
Kd=163.0nM
Q0PGJ6
Aldo-keto reductase
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
3h7w
1.65
2,010
018
A
1
kd
=
0.59
uM
-6.229148
MOAD
Kd=0.59uM
Q99814
Endothelial PAS domain-containing protein 1
O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccsc1
302.277
4.2872
55.17
4
20
1
4
0.676902
3h82
1.5
2,010
020
A
351
kd
=
1.5
uM
-5.823909
MOAD
Kd=1.5uM
Q99814
Endothelial PAS domain-containing protein 1
O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccco1
286.209
3.8187
68.31
4
20
1
4
0.684929
3h89
2.5
2,009
NSX
A
400
ki
=
0.023
uM
-7.638272
MOAD
Ki=0.023uM
P07711
Cathepsin L1
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
958.197
4.2975
229.37
26
71
9
6
0.021594
3h89
2.5
2,009
NSX
B
300
ki
=
0.023
uM
-7.638272
MOAD
Ki=0.023uM
P07711
Cathepsin L1
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
958.197
4.2975
229.37
26
71
9
6
0.021594
3h89
2.5
2,009
NSX
C
500
ki
=
0.023
uM
-7.638272
MOAD
Ki=0.023uM
P07711
Cathepsin L1
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
958.197
4.2975
229.37
26
71
9
6
0.021594
3h89
2.5
2,009
NSX
D
600
ki
=
0.023
uM
-7.638272
MOAD
Ki=0.023uM
P07711
Cathepsin L1
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
958.197
4.2975
229.37
26
71
9
6
0.021594
3h89
2.5
2,009
NSX
E
700
ki
=
0.023
uM
-7.638272
MOAD
Ki=0.023uM
P07711
Cathepsin L1
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
958.197
4.2975
229.37
26
71
9
6
0.021594
3h89
2.5
2,009
NSX
F
800
ki
=
0.023
uM
-7.638272
MOAD
Ki=0.023uM
P07711
Cathepsin L1
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
958.197
4.2975
229.37
26
71
9
6
0.021594
3h8b
1.8
2,009
NSY
F
800
ki
=
0.511
uM
-6.291579
MOAD
Ki=0.511uM
P07711,P07711,P07711
Cathepsin L1,Cathepsin L1,Cathepsin L1
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
942.198
4.5919
209.14
26
70
8
5
0.022031
3h8b
1.8
2,009
NSY
E
700
ki
=
0.511
uM
-6.291579
MOAD
Ki=0.511uM
P07711,P07711,P07711
Cathepsin L1,Cathepsin L1,Cathepsin L1
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
942.198
4.5919
209.14
26
70
8
5
0.022031
3h8b
1.8
2,009
NSY
D
600
ki
=
0.511
uM
-6.291579
MOAD
Ki=0.511uM
P07711,P07711,P07711
Cathepsin L1,Cathepsin L1,Cathepsin L1
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
942.198
4.5919
209.14
26
70
8
5
0.022031
3h8b
1.8
2,009
NSY
B
400
ki
=
0.511
uM
-6.291579
MOAD
Ki=0.511uM
P07711
Cathepsin L1
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
942.198
4.5919
209.14
26
70
8
5
0.022031
3h8b
1.8
2,009
NSY
A
300
ki
=
0.511
uM
-6.291579
MOAD
Ki=0.511uM
P07711
Cathepsin L1
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
942.198
4.5919
209.14
26
70
8
5
0.022031
3h8b
1.8
2,009
NSY
C
500
ki
=
0.511
uM
-6.291579
MOAD
Ki=0.511uM
P07711,P07711,P07711
Cathepsin L1,Cathepsin L1,Cathepsin L1
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(-c2ccccc2)cc1)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
942.198
4.5919
209.14
26
70
8
5
0.022031
3h8c
2.5
2,009
NSZ
A
300
ki
=
0.019
uM
-7.721246
MOAD
Ki=0.019uM
P07711,P07711
Cathepsin L1,Cathepsin L1
CSC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
736.963
1.7587
180.04
20
53
7
5
0.041054
3h8c
2.5
2,009
NSZ
B
400
ki
=
0.019
uM
-7.721246
MOAD
Ki=0.019uM
P07711,P07711
Cathepsin L1,Cathepsin L1
CSC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
736.963
1.7587
180.04
20
53
7
5
0.041054
3h98
1.9
2,009
B5P
A
571
ic50
<
0.005
uM
-8.30103
MOAD
ic50<0.005uM
P26663
RNA-directed RNA polymerase
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)n2ccnc12
494.555
1.1802
164.23
6
33
3
10
0.459611
3h98
1.9
2,009
B5P
B
571
ic50
<
0.005
uM
-8.30103
MOAD
ic50<0.005uM
P26663
RNA-directed RNA polymerase
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)c(O)n2ccnc12
494.555
1.1802
164.23
6
33
3
10
0.459611
3h9h
2.0
2,010
MET-VAL
C
1-9
kd
=
5.4
uM
-5.267606
MOAD
Kd=5.4uM
P04439
HLA class I histocompatibility antigen, A-2 alpha chain
CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C
1,172.417
-0.756
399.91
34
83
13
14
0.02738
3h9h
2.0
2,010
MET-VAL
F
1-9
kd
=
5.4
uM
-5.267606
MOAD
Kd=5.4uM
P04439
HLA class I histocompatibility antigen, A-2 alpha chain
CSCC[C@H]([NH3+])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])C(C)C
1,172.417
-0.756
399.91
34
83
13
14
0.02738
3h9k
2.65
2,010
UFP
D
565
ki
=
14
nM
-7.853872
BindingDB
Ki=14nM
P04818,P04818,P04818
Thymidylate synthase,Thymidylate synthase,Thymidylate synthase
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F
324.157
-2.8306
156.74
4
21
2
9
0.561025
3h9k
2.65
2,010
UFP
B
400
ki
=
14
nM
-7.853872
BindingDB
Ki=14nM
P04818,P04818
Thymidylate synthase,Thymidylate synthase
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F
324.157
-2.8306
156.74
4
21
2
9
0.561025