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HiQBind

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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
4qac
2.1
2,014
KK3
E
302
kd
=
0.0004
uM
-9.39794
MOAD
Kd=0.0004uM
P58154,P58154
Acetylcholine-binding protein,Acetylcholine-binding protein
CC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)n2)CC1
336.361
3.9809
55.04
2
24
1
4
0.901122
4qac
2.1
2,014
KK3
F
304
kd
=
0.0004
uM
-9.39794
MOAD
Kd=0.0004uM
P58154,P58154
Acetylcholine-binding protein,Acetylcholine-binding protein
CC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)n2)CC1
336.361
3.9809
55.04
2
24
1
4
0.901122
4qac
2.1
2,014
KK3
G
302
kd
=
0.0004
uM
-9.39794
MOAD
Kd=0.0004uM
P58154,P58154
Acetylcholine-binding protein,Acetylcholine-binding protein
CC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)n2)CC1
336.361
3.9809
55.04
2
24
1
4
0.901122
4qac
2.1
2,014
KK3
H
303
kd
=
0.0004
uM
-9.39794
MOAD
Kd=0.0004uM
P58154,P58154
Acetylcholine-binding protein,Acetylcholine-binding protein
CC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)n2)CC1
336.361
3.9809
55.04
2
24
1
4
0.901122
4qac
2.1
2,014
KK3
I
304
kd
=
0.0004
uM
-9.39794
MOAD
Kd=0.0004uM
P58154,P58154
Acetylcholine-binding protein,Acetylcholine-binding protein
CC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)n2)CC1
336.361
3.9809
55.04
2
24
1
4
0.901122
4qac
2.1
2,014
KK3
J
302
kd
=
0.0004
uM
-9.39794
MOAD
Kd=0.0004uM
P58154,P58154
Acetylcholine-binding protein,Acetylcholine-binding protein
CC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)n2)CC1
336.361
3.9809
55.04
2
24
1
4
0.901122
4qag
1.712
2,014
F95
A
603
ic50
=
4.8
uM
-5.318759
MOAD
ic50=4.8uM
P03366,P03366
Reverse transcriptase/ribonuclease H,Reverse transcriptase/ribonuclease H
O=C([O-])Cc1cc(=O)oc2c(O)c(O)ccc12
235.171
-0.5034
110.8
2
17
2
6
0.535672
4qag
1.712
2,014
F95
B
603
ic50
=
4.8
uM
-5.318759
MOAD
ic50=4.8uM
P03366,P03366
Reverse transcriptase/ribonuclease H,Reverse transcriptase/ribonuclease H
O=C([O-])Cc1cc(=O)oc2c(O)c(O)ccc12
235.171
-0.5034
110.8
2
17
2
6
0.535672
4qb3
0.94
2,015
30M
A
201
kd
=
3.4
uM
-5.468521
MOAD
Kd=3.4uM
O60885
Bromodomain-containing protein 4
CC(=O)NCCCCn1c2c(c3ccccc31)C(=O)NCC2
299.374
1.8435
63.13
5
22
2
3
0.827601
4qbk
1.77
2,014
3NZ
A
202
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
Q9HVC3
Peptidyl-tRNA hydrolase
COc1ccc(C[C@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CO)cc1
444.472
-1.9943
185.28
7
32
5
10
0.27489
4qd3
1.89
2,014
5AE
A
201
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
Q9HVC3
Peptidyl-tRNA hydrolase
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
244.207
-3.168
143.72
2
17
4
9
0.426247
4qd6
2.45
2,015
30T
A
701
ki
=
2.3
nM
-8.638272
MOAD
Ki=2.3nM
Q08881,Q08881
Tyrosine-protein kinase ITK/TSK,Tyrosine-protein kinase ITK/TSK
O=S(=O)(c1ccccc1)c1cc(Nc2cc(-c3ccccc3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1
489.601
4.7635
120
7
35
4
7
0.295283
4qd6
2.45
2,015
30T
B
701
ki
=
2.3
nM
-8.638272
MOAD
Ki=2.3nM
Q08881,Q08881
Tyrosine-protein kinase ITK/TSK,Tyrosine-protein kinase ITK/TSK
O=S(=O)(c1ccccc1)c1cc(Nc2cc(-c3ccccc3)[nH]n2)nc(N[C@H]2CC[C@H](O)CC2)c1
489.601
4.7635
120
7
35
4
7
0.295283
4qev
1.8
2,014
31O
A
501
kd
=
1,470
nM
-5.832683
BindingDB
Kd=1470nM
P25440
Bromodomain-containing protein 2
COC(=O)[C@H](C)[C@@H]1[NH+]=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
425.896
2.01952
80.21
4
30
1
6
0.646735
4qf9
2.28
2,015
35K
A
301
ki
=
37.1
uM
-4.430626
MOAD
Ki=37.1uM
P22756
Glutamate receptor ionotropic, kainate 1
[NH3+][C@@H](CCc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)[O-]
263.253
-2.4906
133.49
4
19
3
4
0.525927
4qf9
2.28
2,015
35K
B
301
ki
=
37.1
uM
-4.430626
MOAD
Ki=37.1uM
P22756
Glutamate receptor ionotropic, kainate 1
[NH3+][C@@H](CCc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)[O-]
263.253
-2.4906
133.49
4
19
3
4
0.525927
4qf9
2.28
2,015
35K
C
301
ki
=
37.1
uM
-4.430626
MOAD
Ki=37.1uM
P22756,P22756
Glutamate receptor ionotropic, kainate 1,Glutamate receptor ionotropic, kainate 1
[NH3+][C@@H](CCc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)[O-]
263.253
-2.4906
133.49
4
19
3
4
0.525927
4qfc
2.4
2,014
31T
A
402
ki
=
9.6
nM
-8.017729
MOAD
Ki=9.6nM
P14920
D-amino-acid oxidase
O=c1cc(-c2ccccc2)c2cc(CCc3cc(O)c(=O)[nH]n3)c(O)cc2o1
376.368
2.7397
116.42
4
28
3
6
0.47169
4qfc
2.4
2,014
31T
B
403
ki
=
9.6
nM
-8.017729
MOAD
Ki=9.6nM
P14920
D-amino-acid oxidase
O=c1cc(-c2ccccc2)c2cc(CCc3cc(O)c(=O)[nH]n3)c(O)cc2o1
376.368
2.7397
116.42
4
28
3
6
0.47169
4qg7
1.67
2,014
32K
A
301
ic50
=
10
nM
-8
MOAD
ic50=10.0nM
Q6GJI9,Q6GJI9
Thymidylate kinase,Thymidylate kinase
COc1c(C[N@@H+]2CCC[C@H](n3cc(C)c(=O)[nH]c3=O)C2)ccc(C(=O)[O-])c1Oc1cccc(Cl)c1
499.951
1.08282
117.89
7
35
2
7
0.502109
4qg7
1.67
2,014
32K
B
301
ic50
=
10
nM
-8
MOAD
ic50=10.0nM
Q6GJI9,Q6GJI9
Thymidylate kinase,Thymidylate kinase
COc1c(C[N@@H+]2CCC[C@H](n3cc(C)c(=O)[nH]c3=O)C2)ccc(C(=O)[O-])c1Oc1cccc(Cl)c1
499.951
1.08282
117.89
7
35
2
7
0.502109
4qga
1.94
2,014
31Z
A
301
ic50
=
12
nM
-7.920819
MOAD
ic50=12.0nM
Q6GJI9,Q6GJI9
Thymidylate kinase,Thymidylate kinase
Cc1cn([C@H]2CCC[N@@H+](Cc3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O
487.915
1.21332
108.66
6
34
2
6
0.543126
4qga
1.94
2,014
31Z
B
301
ic50
=
12
nM
-7.920819
MOAD
ic50=12.0nM
Q6GJI9,Q6GJI9
Thymidylate kinase,Thymidylate kinase
Cc1cn([C@H]2CCC[N@@H+](Cc3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O
487.915
1.21332
108.66
6
34
2
6
0.543126
4qge
2.0
2,014
35O
A
601
ki
=
0.5
nM
-9.30103
MOAD
Ki=0.5nM
H2QL32
Phosphodiesterase 9A
COc1ccc(NC(=O)[C@@H](C)Nc2nc(=O)c3cnn(C4CCCC4)c3[nH]2)cc1
396.451
2.6824
113.93
6
29
3
7
0.590254
4qge
2.0
2,014
35O
B
601
ki
=
0.5
nM
-9.30103
MOAD
Ki=0.5nM
H2QL32
Phosphodiesterase 9A
COc1ccc(NC(=O)[C@@H](C)Nc2nc(=O)c3cnn(C4CCCC4)c3[nH]2)cc1
396.451
2.6824
113.93
6
29
3
7
0.590254
4qgf
1.83
2,014
32B
A
301
ic50
=
69
nM
-7.161151
MOAD
ic50=69.0nM
Q6GJI9,Q6GJI9
Thymidylate kinase,Thymidylate kinase
CC[C@H](c1ccc(C(=O)[O-])c(Oc2cccc(Cl)c2)c1OC)[N@@H+]1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1
528.005
2.03392
117.89
8
37
2
7
0.462672
4qgf
1.83
2,014
32B
B
301
ic50
=
69
nM
-7.161151
MOAD
ic50=69.0nM
Q6GJI9,Q6GJI9
Thymidylate kinase,Thymidylate kinase
CC[C@H](c1ccc(C(=O)[O-])c(Oc2cccc(Cl)c2)c1OC)[N@@H+]1CCC[C@H](n2cc(C)c(=O)[nH]c2=O)C1
528.005
2.03392
117.89
8
37
2
7
0.462672
4qgg
1.62
2,014
32C
A
301
ic50
=
1
nM
-9
MOAD
ic50=1.0nM
Q6GJI9,Q6GJI9
Thymidylate kinase,Thymidylate kinase
Cc1cn([C@H]2CCC[N@@H+]([C@H](CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O
544.023
2.80052
108.66
8
38
2
6
0.454042
4qgg
1.62
2,014
32C
B
301
ic50
=
1
nM
-9
MOAD
ic50=1.0nM
Q6GJI9,Q6GJI9
Thymidylate kinase,Thymidylate kinase
Cc1cn([C@H]2CCC[N@@H+]([C@H](CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O
544.023
2.80052
108.66
8
38
2
6
0.454042
4qgh
1.78
2,014
32E
A
301
ic50
=
1
nM
-9
MOAD
ic50=1.0nM
Q6GJI9,Q6GJI9
Thymidylate kinase,Thymidylate kinase
Cc1cn([C@H]2CCC[N@@H+]([C@@H](CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O
544.023
2.80052
108.66
8
38
2
6
0.454042
4qgh
1.78
2,014
32E
B
301
ic50
=
1
nM
-9
MOAD
ic50=1.0nM
Q6GJI9
Thymidylate kinase
Cc1cn([C@H]2CCC[N@@H+]([C@@H](CC(C)C)c3ccc(C(=O)[O-])c(Oc4cccc(Cl)c4)c3F)C2)c(=O)[nH]c1=O
544.023
2.80052
108.66
8
38
2
6
0.454042
4qhv
1.61
2,015
IXF
A
202
ki
=
11
nM
-7.958607
BindingDB
Ki=11nM,IC50=52nM
P00374
Dihydrofolate reductase
CC(C)c1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1
308.389
3.0805
93.95
3
23
2
6
0.77192
4qij
2.2
2,014
1HA
A
401
kd
=
2.9
uM
-5.537602
MOAD
Kd=2.9uM
P9WNP5,P9WNP5,P9WNP5
1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase
CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O
933.676
-1.6907
395.18
20
61
6
24
0.042513
4qij
2.2
2,014
1HA
B
401
kd
=
2.9
uM
-5.537602
MOAD
Kd=2.9uM
P9WNP5,P9WNP5,P9WNP5
1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase
CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O
933.676
-1.6907
395.18
20
61
6
24
0.042513
4qij
2.2
2,014
1HA
C
401
kd
=
2.9
uM
-5.537602
MOAD
Kd=2.9uM
P9WNP5,P9WNP5,P9WNP5
1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase
CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O
933.676
-1.6907
395.18
20
61
6
24
0.042513
4qij
2.2
2,014
1HA
D
401
kd
=
2.9
uM
-5.537602
MOAD
Kd=2.9uM
P9WNP5,P9WNP5,P9WNP5
1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase
CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O
933.676
-1.6907
395.18
20
61
6
24
0.042513
4qij
2.2
2,014
1HA
E
401
kd
=
2.9
uM
-5.537602
MOAD
Kd=2.9uM
P9WNP5,P9WNP5,P9WNP5
1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase
CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O
933.676
-1.6907
395.18
20
61
6
24
0.042513
4qij
2.2
2,014
1HA
F
401
kd
=
2.9
uM
-5.537602
MOAD
Kd=2.9uM
P9WNP5,P9WNP5,P9WNP5
1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase
CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O
933.676
-1.6907
395.18
20
61
6
24
0.042513
4qij
2.2
2,014
1HA
G
401
kd
=
2.9
uM
-5.537602
MOAD
Kd=2.9uM
P9WNP5,P9WNP5,P9WNP5
1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase
CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O
933.676
-1.6907
395.18
20
61
6
24
0.042513
4qij
2.2
2,014
1HA
H
401
kd
=
2.9
uM
-5.537602
MOAD
Kd=2.9uM
P9WNP5,P9WNP5,P9WNP5
1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase
CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O
933.676
-1.6907
395.18
20
61
6
24
0.042513
4qij
2.2
2,014
1HA
I
401
kd
=
2.9
uM
-5.537602
MOAD
Kd=2.9uM
P9WNP5,P9WNP5,P9WNP5
1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase
CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O
933.676
-1.6907
395.18
20
61
6
24
0.042513
4qij
2.2
2,014
1HA
J
401
kd
=
2.9
uM
-5.537602
MOAD
Kd=2.9uM
P9WNP5,P9WNP5,P9WNP5
1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase
CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O
933.676
-1.6907
395.18
20
61
6
24
0.042513
4qij
2.2
2,014
1HA
K
401
kd
=
2.9
uM
-5.537602
MOAD
Kd=2.9uM
P9WNP5,P9WNP5,P9WNP5
1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase
CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O
933.676
-1.6907
395.18
20
61
6
24
0.042513
4qij
2.2
2,014
1HA
L
401
kd
=
2.9
uM
-5.537602
MOAD
Kd=2.9uM
P9WNP5,P9WNP5,P9WNP5
1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase,1,4-Dihydroxy-2-naphthoyl-CoA synthase
CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccc2ccccc2c1O
933.676
-1.6907
395.18
20
61
6
24
0.042513
4qir
1.701
2,014
379
A
901
ki
=
112
nM
-6.950782
MOAD
Ki=112.0nM
Q9JYV4
Aminopeptidase N
[NH3+][C@@H](CCc1cccnc1)[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)[O-]
361.358
-0.1706
120.79
9
25
1
5
0.621695
4qiy
1.3
2,015
WWX
A
302
kd
=
50
nM
-7.30103
MOAD
Kd=50.0nM
P00918,P00918
Carbonic anhydrase 2,Carbonic anhydrase 2
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1F
530.546
2.4041
146.79
9
35
4
7
0.310786
4qiy
1.3
2,015
WWX
B
302
kd
=
50
nM
-7.30103
MOAD
Kd=50.0nM
P00918,P00918
Carbonic anhydrase 2,Carbonic anhydrase 2
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1F
530.546
2.4041
146.79
9
35
4
7
0.310786
4qiy
1.3
2,015
WWX
C
302
kd
=
50
nM
-7.30103
MOAD
Kd=50.0nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1F
530.546
2.4041
146.79
9
35
4
7
0.310786
4qiy
1.3
2,015
WWX
D
302
kd
=
50
nM
-7.30103
MOAD
Kd=50.0nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1F
530.546
2.4041
146.79
9
35
4
7
0.310786
4qiz
1.55
2,015
WWX
A
304
kd
=
7.1
nM
-8.148742
MOAD
Kd=7.1nM
Q8N1Q1
Carbonic anhydrase 13
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1F
530.546
2.4041
146.79
9
35
4
7
0.310786
4qiz
1.55
2,015
WWX
B
303
kd
=
7.1
nM
-8.148742
MOAD
Kd=7.1nM
Q8N1Q1
Carbonic anhydrase 13
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1F
530.546
2.4041
146.79
9
35
4
7
0.310786
4qj0
1.55
2,015
WWX
A
303
kd
=
48
nM
-7.318759
MOAD
Kd=48.0nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1F
530.546
2.4041
146.79
9
35
4
7
0.310786
4qj0
1.55
2,015
WWX
B
303
kd
=
48
nM
-7.318759
MOAD
Kd=48.0nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1F
530.546
2.4041
146.79
9
35
4
7
0.310786
4qj0
1.55
2,015
WWX
C
303
kd
=
48
nM
-7.318759
MOAD
Kd=48.0nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1F
530.546
2.4041
146.79
9
35
4
7
0.310786
4qj0
1.55
2,015
WWX
D
305
kd
=
48
nM
-7.318759
MOAD
Kd=48.0nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1F
530.546
2.4041
146.79
9
35
4
7
0.310786
4qj1
2.415
2,014
N09
A
502
ic50
=
20
nM
-7.69897
BindingDB
IC50=20nM
Q8T6T2,Q8T6T2
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
COc1cc(NC(=O)Cn2ncc3c(=O)oc4ccccc4c32)ccc1Cl
383.791
3.4434
86.36
4
27
1
6
0.545361
4qj1
2.415
2,014
N09
B
502
ic50
=
20
nM
-7.69897
BindingDB
IC50=20nM
Q8T6T2,Q8T6T2
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
COc1cc(NC(=O)Cn2ncc3c(=O)oc4ccccc4c32)ccc1Cl
383.791
3.4434
86.36
4
27
1
6
0.545361
4qj1
2.415
2,014
N09
B
503
ic50
=
20
nM
-7.69897
BindingDB
IC50=20nM
Q8T6T2,Q8T6T2
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
COc1cc(NC(=O)Cn2ncc3c(=O)oc4ccccc4c32)ccc1Cl
383.791
3.4434
86.36
4
27
1
6
0.545361
4qj1
2.415
2,014
N09
D
502
ic50
=
20
nM
-7.69897
BindingDB
IC50=20nM
Q8T6T2,Q8T6T2
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
COc1cc(NC(=O)Cn2ncc3c(=O)oc4ccccc4c32)ccc1Cl
383.791
3.4434
86.36
4
27
1
6
0.545361
4qjc
1.62
2,015
IXE
A
202
ic50
=
0.15
uM
-6.823909
MOAD
ic50=0.15uM
P00374
Dihydrofolate reductase
CN(c1cc(F)c(F)c(F)c1)c1cnc2nc(N)nc(N)c2c1
320.278
2.3744
93.95
2
23
2
6
0.704117
4qjm
1.75
2,015
V1F
A
302
kd
=
6.7
nM
-8.173925
MOAD
Kd=6.7nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F
484.521
3.3798
106.33
8
32
2
5
0.477043
4qjo
1.8
2,015
V1F
A
303
kd
=
40
nM
-7.39794
MOAD
Kd=40.0nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F
484.521
3.3798
106.33
8
32
2
5
0.477043
4qjo
1.8
2,015
V1F
B
304
kd
=
40
nM
-7.39794
MOAD
Kd=40.0nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F
484.521
3.3798
106.33
8
32
2
5
0.477043
4qjo
1.8
2,015
V1F
C
302
kd
=
40
nM
-7.39794
MOAD
Kd=40.0nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F
484.521
3.3798
106.33
8
32
2
5
0.477043
4qjo
1.8
2,015
V1F
D
302
kd
=
40
nM
-7.39794
MOAD
Kd=40.0nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F
484.521
3.3798
106.33
8
32
2
5
0.477043
4qjp
1.62
2,015
V1F
A
303
kd
=
2.5
nM
-8.60206
MOAD
Kd=2.5nM
Q8N1Q1
Carbonic anhydrase 13
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F
484.521
3.3798
106.33
8
32
2
5
0.477043
4qjp
1.62
2,015
V1F
B
303
kd
=
2.5
nM
-8.60206
MOAD
Kd=2.5nM
Q8N1Q1
Carbonic anhydrase 13
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F
484.521
3.3798
106.33
8
32
2
5
0.477043
4qjr
2.4
2,014
PIZ
A
501
kd
=
80
nM
-7.09691
MOAD
Kd=80.0nM
Q13285
Steroidogenic factor 1
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
1,043.925
3.6513
368.91
42
67
2
22
0.050023
4qjw
1.55
2,015
WWO
A
302
kd
=
16
nM
-7.79588
MOAD
Kd=16.0nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F
424.422
1.1294
126.56
7
27
3
6
0.572199
4qjw
1.55
2,015
WWO
B
302
kd
=
16
nM
-7.79588
MOAD
Kd=16.0nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F
424.422
1.1294
126.56
7
27
3
6
0.572199
4qjw
1.55
2,015
WWO
C
302
kd
=
16
nM
-7.79588
MOAD
Kd=16.0nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F
424.422
1.1294
126.56
7
27
3
6
0.572199
4qjw
1.55
2,015
WWO
D
302
kd
=
16
nM
-7.79588
MOAD
Kd=16.0nM
O43570
Carbonic anhydrase 12
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F
424.422
1.1294
126.56
7
27
3
6
0.572199
4qjx
1.95
2,015
WWO
A
304
kd
=
52
nM
-7.283997
MOAD
Kd=52.0nM
Q8N1Q1
Carbonic anhydrase 13
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F
424.422
1.1294
126.56
7
27
3
6
0.572199
4ql8
2.1
2,015
JAD
A
1001
ic50
=
0.7
nM
-9.154902
MOAD
ic50=0.7nM
P10275
Androgen receptor
CO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12
305.765
1.688
68.85
2
21
1
5
0.902523
4qm0
2.195
2,014
39K
A
601
ic50
=
130
nM
-6.886057
BindingDB
IC50=130nM,EC50=460nM
P51449,P51449
Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma
CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
477.673
4.8066
71.52
9
31
0
5
0.44352
4qm0
2.195
2,014
39K
C
601
ic50
=
130
nM
-6.886057
BindingDB
IC50=130nM,EC50=460nM
P51449
Nuclear receptor ROR-gamma
CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
477.673
4.8066
71.52
9
31
0
5
0.44352
4qm1
2.7964
2,014
39H
A
501
ki
=
12
nM
-7.920819
BindingDB
Ki=12nM
A0A6L8P2U9,A0A6L8P2U9
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Cn1nc(CC(=O)Nc2ccc3oc4c(c3c2)CCCC4)c2ccccc2c1=O
387.439
3.7397
77.13
3
29
1
5
0.580934
4qm1
2.7964
2,014
39H
B
501
ki
=
12
nM
-7.920819
BindingDB
Ki=12nM
A0A6L8P2U9,A0A6L8P2U9
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Cn1nc(CC(=O)Nc2ccc3oc4c(c3c2)CCCC4)c2ccccc2c1=O
387.439
3.7397
77.13
3
29
1
5
0.580934
4qm1
2.7964
2,014
39H
C
503
ki
=
12
nM
-7.920819
BindingDB
Ki=12nM
A0A6L8P2U9,A0A6L8P2U9
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Cn1nc(CC(=O)Nc2ccc3oc4c(c3c2)CCCC4)c2ccccc2c1=O
387.439
3.7397
77.13
3
29
1
5
0.580934
4qm1
2.7964
2,014
39H
C
501
ki
=
12
nM
-7.920819
BindingDB
Ki=12nM
A0A6L8P2U9,A0A6L8P2U9
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
Cn1nc(CC(=O)Nc2ccc3oc4c(c3c2)CCCC4)c2ccccc2c1=O
387.439
3.7397
77.13
3
29
1
5
0.580934
4qmm
1.852
2,015
35R
A
401
ic50
=
0.46
uM
-6.337242
MOAD
ic50=0.46uM
Q9Y6E0
Serine/threonine-protein kinase 24
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
4qmn
2.091
2,015
DB8
A
401
ic50
=
0.003
uM
-8.522879
MOAD
ic50=0.003uM
Q9Y6E0
Serine/threonine-protein kinase 24
COc1cc(Nc2c(C#N)cnc3cc(OCCC[NH+]4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
531.464
3.77328
84.08
9
36
2
7
0.407013
4qmo
1.898
2,015
34L
A
402
ic50
=
0.019
uM
-7.721246
MOAD
ic50=0.019uM
Q9Y6E0
Serine/threonine-protein kinase 24
O=C1Nc2ccc3ncsc3c2/C1=C/c1cnc[nH]1
268.301
2.5121
70.67
1
19
2
4
0.666089
4qmp
2.0
2,015
DKI
A
402
ic50
=
0.014
uM
-7.853872
MOAD
ic50=0.014uM
Q9Y6E0
Serine/threonine-protein kinase 24
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
425.446
1.7746
140.95
4
28
4
8
0.463679
4qmq
1.769
2,015
34U
A
401
ic50
=
0.26
uM
-6.585027
MOAD
ic50=0.26uM
Q9Y6E0
Serine/threonine-protein kinase 24
COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC([NH3+])CC3)c2n1
418.521
2.8096
80.05
6
31
1
6
0.48724
4qms
1.883
2,015
1N1
A
401
ic50
=
7.4
uM
-5.130768
MOAD
ic50=7.4uM
Q9Y6E0
Serine/threonine-protein kinase 24
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1
489.025
1.89644
107.71
7
33
4
8
0.402025
4qmt
1.5
2,015
H1N
A
401
ic50
=
0.01
uM
-8
MOAD
ic50=0.01uM
Q9Y6E0
Serine/threonine-protein kinase 24
CCS(=O)(=O)Nc1ccc2c(c1)[C@H](/C(=N/c1ccc(C[NH+]3CCCCC3)cc1)c1ccccc1)C(=O)N2
517.675
3.8737
92.07
8
37
3
4
0.396261
4qmu
1.546
2,015
SKE
A
401
ic50
=
1.3
uM
-5.886057
MOAD
ic50=1.3uM
Q9Y6E0
SERINE/THREONINE-PROTEIN KINASE 24
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
394.363
1.218
145.99
4
27
3
8
0.602789
4qmv
2.4
2,015
34W
A
401
ic50
=
0.023
uM
-7.638272
MOAD
ic50=0.023uM
Q9Y6E0
SERINE/THREONINE-PROTEIN KINASE 24
CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12
474.487
4.0577
99.25
6
34
3
6
0.584198
4qmw
1.6
2,015
KS1
A
401
ic50
=
0.086
uM
-7.065502
MOAD
ic50=0.086uM
Q9Y6E0
SERINE/THREONINE-PROTEIN KINASE 24
Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1
319.372
3.0669
98.3
2
24
2
6
0.591417
4qmx
1.882
2,015
H8H
A
401
ic50
=
11
uM
-4.958607
MOAD
ic50=11.0uM
Q9Y6E0
SERINE/THREONINE-PROTEIN KINASE 24
C[NH+]1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
543.044
2.5224
91.64
8
38
2
9
0.445312
4qmy
1.883
2,015
STU
A
401
ic50
=
0.004
uM
-8.39794
MOAD
ic50=0.004uM
Q9Y6E0
SERINE/THREONINE-PROTEIN KINASE 24
C[NH2+][C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
467.549
3.3278
74.03
2
35
2
5
0.418357
4qmz
1.88
2,015
B49
A
401
ic50
=
0.21
uM
-6.677781
MOAD
ic50=0.21uM
Q9Y6E0
SERINE/THREONINE-PROTEIN KINASE 24
CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
399.49
1.91784
78.43
7
29
4
2
0.537026
4qn7
2.302
2,014
G39
A
508
ic50
=
0.84
nM
-9.075721
MOAD
ic50=0.84nM
Q20R18
Neuraminidase
CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O
284.356
-1.2446
106.1
6
20
2
4
0.635667
4qn7
2.302
2,014
G39
B
508
ic50
=
0.84
nM
-9.075721
MOAD
ic50=0.84nM
Q20R18,Q20R18
Neuraminidase,Neuraminidase
CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O
284.356
-1.2446
106.1
6
20
2
4
0.635667
4qna
1.849
2,015
X11
A
401
ic50
=
0.023
uM
-7.638272
MOAD
ic50=0.023uM
Q9Y6E0
SERINE/THREONINE-PROTEIN KINASE 24
Nc1nc(N)nc(-c2ccccc2O)n1
203.205
0.4086
110.94
1
15
3
6
0.618517
4qnb
1.996
2,014
1B0
A
301
kd
=
0.26
uM
-6.585027
MOAD
Kd=0.26uM
P12497
CAPSID PROTEIN P24
Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1
425.532
4.40932
65.2
7
32
2
2
0.460668
4qo4
1.7
2,014
35S
A
201
ic50
=
0.005
uM
-8.30103
MOAD
ic50=0.005uM
Q00987
E3 ubiquitin-protein ligase Mdm2
CC[C@@H](c1cccc(C2CC2)n1)N1C(=O)[C@@](C)(CC(=O)[O-])C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
550.506
6.6206
73.33
8
38
0
4
0.316073
4qo7
2.14
2,014
36V
A
803
kd
=
3.5
uM
-5.455932
MOAD
Kd=3.5uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
O=C1C[C@H](c2ccccc2)CC(=O)[C@H]1Sc1ccccc1[N+](=O)[O-]
341.388
3.7713
77.28
4
24
0
5
0.480451
4qo7
2.14
2,014
36V
C
803
kd
=
3.5
uM
-5.455932
MOAD
Kd=3.5uM
P00338,P00338
L-lactate dehydrogenase A chain,L-lactate dehydrogenase A chain
O=C1C[C@H](c2ccccc2)CC(=O)[C@@H]1Sc1ccccc1[N+](=O)[O-]
341.388
3.7713
77.28
4
24
0
5
0.480451