Datasets:
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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
5j5o
1.867
2,017
6G0
C
300
kd
=
0.009728
M
-2.011993
MOAD
Ka=102.8M^-1
P63073
Eukaryotic translation initiation factor 4E
C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
613.155
-5.9492
350.77
10
37
4
20
0.143017
5j5o
1.867
2,017
6G0
D
300
kd
=
0.009728
M
-2.011993
MOAD
Ka=102.8M^-1
P63073
Eukaryotic translation initiation factor 4E
C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
613.155
-5.9492
350.77
10
37
4
20
0.143017
5j5r
1.6
2,016
6G1
A
401
ki
=
130
nM
-6.886057
MOAD
Ki=130.0nM
G7CNL4
Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase
O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
387.505
2.648
70.58
3
27
0
4
0.811786
5j64
1.38
2,017
6G7
A
301
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P07900
Heat shock protein HSP 90-alpha
O=c1[nH]nc(-c2ccc(O)cc2O)n1-c1ccccc1F
287.25
1.7779
91.14
2
21
3
5
0.669688
5j6a
2.045
2,017
P46
A
501
kd
=
22
nM
-7.657577
MOAD
Kd=22.0nM
Q15119
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
NC(=O)C[C@H]([NH3+])C(=O)N1CCC(Nc2ccc3cn(S(=O)(=O)c4ccc(O)cc4O)cc3c2)CC1
502.573
0.1783
182.6
7
35
5
8
0.305101
5j6d
1.9
2,016
6H5
A
504
ic50
=
6
nM
-8.221849
MOAD
ic50=6.0nM
P17752,P17752
Tryptophan 5-hydroxylase 1,Tryptophan 5-hydroxylase 1
COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=[NH2+])NC(=O)c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)c1
546.648
0.0154
156.19
10
40
4
6
0.206244
5j6d
1.9
2,016
6H5
B
504
ic50
=
6
nM
-8.221849
MOAD
ic50=6.0nM
P17752,P17752
Tryptophan 5-hydroxylase 1,Tryptophan 5-hydroxylase 1
COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=[NH2+])NC(=O)c2ccc(C[C@H]([NH3+])C(=O)[O-])cc2)c1
546.648
0.0154
156.19
10
40
4
6
0.206244
5j6l
1.75
2,017
6GC
A
301
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P07900
Heat shock protein HSP 90-alpha
CCCCN(C)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O
400.41
2.65
111.45
6
29
3
6
0.58903
5j6m
1.64
2,017
6FJ
A
301
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P07900
Heat shock protein HSP 90-alpha
CN(Cc1ccco1)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O
424.388
2.6431
124.59
5
31
3
7
0.452426
5j6s
2.8
2,017
6GA
A
1015
ic50
>=
100,000
nM
-4
BindingDB
IC50=>100000nM
Q6P179
Endoplasmic reticulum aminopeptidase 2
O=C(NO)[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccccc1
316.332
1.8062
78.43
6
23
3
3
0.431924
5j6s
2.8
2,017
6GA
B
1015
ic50
>=
100,000
nM
-4
BindingDB
IC50=>100000nM
Q6P179
Endoplasmic reticulum aminopeptidase 2
O=C(NO)[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccccc1
316.332
1.8062
78.43
6
23
3
3
0.431924
5j71
1.65
2,017
P35
A
502
kd
=
110
nM
-6.958607
BindingDB
Kd=110nM,IC50=195nM
Q15119
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial
O=S(=O)(c1ccc(O)cc1O)N1Cc2ccc(NC3CC[NH2+]CC3)cc2C1
390.485
0.94
106.48
4
27
4
5
0.62171
5j75
2.0
2,016
6GQ
A
303
ki
=
0.63
nM
-9.200659
MOAD
Ki=0.63nM
null
null
Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccn3)CC2)cc1
388.493
1.35932
73.82
5
27
0
5
0.773269
5j75
2.0
2,016
6GQ
B
303
ki
=
0.63
nM
-9.200659
MOAD
Ki=0.63nM
null
null
Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(c3ccccn3)CC2)cc1
388.493
1.35932
73.82
5
27
0
5
0.773269
5j79
2.69
2,016
6GE
A
401
ic50
=
20
nM
-7.69897
BindingDB
IC50=20nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
Cc1ccc(O)cc1Nc1ccnc2ccc(S(C)(=O)=O)cc12
328.393
3.39592
79.29
3
23
2
5
0.770181
5j79
2.69
2,016
6GE
B
401
ic50
=
20
nM
-7.69897
BindingDB
IC50=20nM
O43353
Receptor-interacting serine/threonine-protein kinase 2
Cc1ccc(O)cc1Nc1ccnc2ccc(S(C)(=O)=O)cc12
328.393
3.39592
79.29
3
23
2
5
0.770181
5j7f
2.0
2,017
6GG
A
201
ki
=
58
nM
-7.236572
BindingDB
Ki=58nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
O=C([O-])CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
678.568
6.5561
129.14
15
47
2
7
0.09543
5j7f
2.0
2,017
6GG
B
201
ki
=
58
nM
-7.236572
BindingDB
Ki=58nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
O=C([O-])CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
678.568
6.5561
129.14
15
47
2
7
0.09543
5j7f
2.0
2,017
6GG
C
201
ki
=
58
nM
-7.236572
BindingDB
Ki=58nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
O=C([O-])CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
678.568
6.5561
129.14
15
47
2
7
0.09543
5j7f
2.0
2,017
6GG
D
201
ki
=
58
nM
-7.236572
BindingDB
Ki=58nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
O=C([O-])CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
678.568
6.5561
129.14
15
47
2
7
0.09543
5j7g
1.85
2,017
6GG
A
201
ki
=
58
nM
-7.236572
BindingDB
Ki=58nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
O=C([O-])CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
678.568
6.5561
129.14
15
47
2
7
0.09543
5j7g
1.85
2,017
6GG
B
201
ki
=
58
nM
-7.236572
BindingDB
Ki=58nM
Q00987,Q00987
E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2
O=C([O-])CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
678.568
6.5561
129.14
15
47
2
7
0.09543
5j7g
1.85
2,017
6GG
C
201
ki
=
58
nM
-7.236572
BindingDB
Ki=58nM
Q00987
E3 ubiquitin-protein ligase Mdm2
O=C([O-])CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
678.568
6.5561
129.14
15
47
2
7
0.09543
5j7g
1.85
2,017
6GG
D
201
ki
=
58
nM
-7.236572
BindingDB
Ki=58nM
Q00987
E3 ubiquitin-protein ligase Mdm2
O=C([O-])CCC(=O)NCCCCCCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
678.568
6.5561
129.14
15
47
2
7
0.09543
5j7q
2.05
2,016
6H2
A
201
ki
=
26.6
uM
-4.575118
MOAD
Ki=26.6uM
P14174,P14174
Macrophage migration inhibitory factor,Macrophage migration inhibitory factor
Oc1ccc(-c2cn3ccccc3n2)cc1O
226.235
2.4125
57.76
1
17
2
4
0.626311
5j7w
2.5
2,016
MTX
C
402
ki
=
13
uM
-4.886057
MOAD
Ki=13.0uM
Q834R3,Q834R3
Thymidylate synthase,Thymidylate synthase
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1
452.431
-2.401
216.2
9
33
3
12
0.30942
5j7w
2.5
2,016
MTX
D
402
ki
=
13
uM
-4.886057
MOAD
Ki=13.0uM
Q834R3,Q834R3
Thymidylate synthase,Thymidylate synthase
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1
452.431
-2.401
216.2
9
33
3
12
0.30942
5j82
2.17
2,017
6GV
A
301
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P07900
Heat shock protein HSP 90-alpha
CC(C)N(C)S(=O)(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O
422.438
1.8068
128.52
5
29
3
7
0.575214
5j86
1.87
2,017
6GW
A
301
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P07900
Heat shock protein HSP 90-alpha
Cc1ccccc1-n1c(-c2cc(C(=O)N(C)Cc3cccs3)c(O)cc2O)n[nH]c1=O
436.493
3.28092
111.45
5
31
3
7
0.444577
5j89
2.2
2,016
6GX
B
201
ic50
=
18
nM
-7.744727
BindingDB
IC50=18nM,EC50=>10000nM
Q9NZQ7,Q9NZQ7
Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1
COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1C[NH2+]CCNC(C)=O
420.533
2.84412
77.06
10
31
2
4
0.494683
5j89
2.2
2,016
6GX
C
201
ic50
=
18
nM
-7.744727
BindingDB
IC50=18nM,EC50=>10000nM
Q9NZQ7,Q9NZQ7
Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1
COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1C[NH2+]CCNC(C)=O
420.533
2.84412
77.06
10
31
2
4
0.494683
5j8m
1.9
2,017
6DL
A
301
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P07900,P07900
Heat shock protein HSP 90-alpha,Heat shock protein HSP 90-alpha
O=c1[nH]nc(-c2cc(Br)c(O)cc2O)n1-c1ccccc1F
366.146
2.5404
91.14
2
22
3
5
0.650212
5j8m
1.9
2,017
6DL
B
301
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P07900,P07900
Heat shock protein HSP 90-alpha,Heat shock protein HSP 90-alpha
O=c1[nH]nc(-c2cc(Br)c(O)cc2O)n1-c1ccccc1F
366.146
2.5404
91.14
2
22
3
5
0.650212
5j8o
2.3
2,016
6GZ
A
201
ic50
=
146
nM
-6.835647
BindingDB
IC50=146nM
Q9NZQ7,Q9NZQ7
Programmed cell death 1 ligand 1,Programmed cell death 1 ligand 1
Cc1c(COc2ccc(C[N@@H+]3CCCC[C@@H]3C(=O)[O-])cc2Br)cccc1-c1ccccc1
494.429
3.69082
53.8
7
32
1
3
0.545446
5j8z
1.7
2,016
6KE
A
304
ki
=
5
nM
-8.30103
MOAD
Ki=5.0nM
P00918
Carbonic anhydrase 2
C[C@H](Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
489.966
2.72868
158.8
6
32
3
7
0.354188
5j8z
1.7
2,016
FC4
A
303
ki
=
5
nM
-8.30103
MOAD
Ki=5.0nM
P00918
Carbonic anhydrase 2
C[C@@H](Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
489.966
2.72868
158.8
6
32
3
7
0.354188
5j94
2.22002456664
2,016
1XF
A
301
ic50
=
80,000
nM
-4.09691
BindingDB
IC50=80000nM
P43235
Cathepsin K
NC(=O)SCC(=O)Nc1ccccc1C(=O)[O-]
253.259
-0.1995
112.32
4
17
2
5
0.771221
5j9f
2.1
2,016
83A
A
1102
ki
=
59
nM
-7.229148
MOAD
Ki=59.0nM
P22102
Trifunctional purine biosynthetic protein adenosine-3
Nc1nc2[nH]c(CCNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1
440.416
-2.1336
208.95
10
32
5
9
0.232608
5j9x
1.8
2,017
6GC
A
301
kd
=
0
M
-7.19382
MOAD
Kd=6.4e-08M
P07900
Heat shock protein HSP 90-alpha
CCCCN(C)C(=O)c1cc(-c2n[nH]c(=O)n2-c2ccccc2F)c(O)cc1O
400.41
2.65
111.45
6
29
3
6
0.58903
5ja0
1.9
2,017
FPP
F
402
kd
=
5.3
uM
-5.275724
MOAD
Kd=5.3uM
P14324
Farnesyl pyrophosphate synthase
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-]
379.306
2.7359
121.78
11
24
0
7
0.399452
5ja3
1.814
2,016
U06
A
202
ic50
=
173
nM
-6.761954
MOAD
ic50=173.0nM
P9WNX1,P9WNX1
Dihydrofolate reductase,Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)[O-])cc2)ccc1OC
401.446
1.8367
127.18
5
30
2
7
0.624462
5ja3
1.814
2,016
U06
B
202
ic50
=
173
nM
-6.761954
MOAD
ic50=173.0nM
P9WNX1
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)[O-])cc2)ccc1OC
401.446
1.8367
127.18
5
30
2
7
0.624462
5ja3
1.814
2,016
U06
C
202
ic50
=
173
nM
-6.761954
MOAD
ic50=173.0nM
P9WNX1
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)[O-])cc2)ccc1OC
401.446
1.8367
127.18
5
30
2
7
0.624462
5ja3
1.814
2,016
U06
D
202
ic50
=
173
nM
-6.761954
MOAD
ic50=173.0nM
P9WNX1
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)[O-])cc2)ccc1OC
401.446
1.8367
127.18
5
30
2
7
0.624462
5jad
2.05
2,016
FB2
A
504
kd
=
3.4
mM
-2.468521
MOAD
Kd=3.4mM
Q13093
Platelet-activating factor acetylhydrolase
NS(=O)(=O)c1ccccc1
157.194
0.334
60.16
1
10
1
2
0.638364
5jai
1.9
2,016
NAI
A
401
kd
=
2
uM
-5.69897
MOAD
Kd=2.0uM
Q8Z9U1
Enoyl-[acyl-carrier-protein] reductase [NADH]
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
663.43
-3.9504
323.28
11
44
6
20
0.124904
5jal
2.06
2,016
6HO
A
505
kd
=
980
uM
-3.008774
MOAD
Kd=980.0uM
Q13093
Platelet-activating factor acetylhydrolase
O=C(c1cccc(F)c1)N1CC=CC1
191.205
1.8377
20.31
1
14
0
1
0.620069
5jam
2.0
2,016
NAI
A
401
kd
=
112
uM
-3.950782
MOAD
Kd=112.0uM
Q8Z9U1
Enoyl-[acyl-carrier-protein] reductase [NADH]
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
663.43
-3.9504
323.28
11
44
6
20
0.124904
5jan
2.12
2,016
6HP
A
504
ic50
=
1,000,000
nM
-3
BindingDB
IC50=1000000nM
Q13093
Platelet-activating factor acetylhydrolase
CC(C)COc1cc(=O)n(C)c(=O)n1C
212.249
0.1188
53.23
3
15
0
5
0.714705
5jao
2.06
2,016
6HX
A
504
ic50
=
100,000
nM
-4
BindingDB
IC50=100000nM
Q13093
Platelet-activating factor acetylhydrolase
Cc1ccc(N)cc1-c1ccccc1Cl
217.699
3.89762
26.02
1
15
1
1
0.720833
5jap
2.46
2,016
6HZ
A
504
ic50
=
0.23
uM
-6.638272
MOAD
ic50=0.23uM
Q13093
Platelet-activating factor acetylhydrolase
Cc1ccccc1-c1cc(C(=O)N2CC=CC2)ccc1C
277.367
3.98244
20.31
2
21
0
1
0.760243
5jaq
1.9
2,016
NAI
A
401
kd
=
1
uM
-6
MOAD
Kd=1.0uM
Q8Z9U1
Enoyl-[acyl-carrier-protein] reductase [NADH]
NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
663.43
-3.9504
323.28
11
44
6
20
0.124904
5jar
2.11
2,016
6HV
A
504
ic50
=
2
uM
-5.69897
MOAD
ic50=2.0uM
Q13093
Platelet-activating factor acetylhydrolase
Cc1ccccc1-c1cc(C(=O)c2nccs2)ccc1C
293.391
4.65794
29.96
3
21
0
3
0.65745
5jas
2.06
2,016
6HW
A
504
ic50
=
1.7
uM
-5.769551
MOAD
ic50=1.7uM
Q13093
Platelet-activating factor acetylhydrolase
Cc1ccccc1-c1cc(Nc2nccs2)ccc1C
280.396
5.17054
24.92
3
20
1
3
0.715529
5jat
2.04
2,016
6HR
A
503
ic50
=
0.23
uM
-6.638272
MOAD
ic50=0.23uM
Q13093
Platelet-activating factor acetylhydrolase
Cc1ccccc1-c1cc(Nc2nc(CCCO)cs2)ccc1C
338.476
5.09544
45.15
6
24
2
4
0.657411
5jau
1.95
2,016
6HU
A
504
ic50
=
0.0014
uM
-8.853872
MOAD
ic50=0.0014uM
Q13093
Platelet-activating factor acetylhydrolase
CO[C@H](CO)Cn1ccc(Nc2cc(-c3ccccc3C)c(C)cc2OCC[NH3+])n1
411.526
2.53854
96.18
10
30
3
6
0.476448
5jaz
1.4
2,016
LC5
A
501
ic50
=
0.28
uM
-6.552842
MOAD
ic50=0.28uM
Q8IKG4
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic
CN(O)C(=O)C[C@@H](CCCc1cccc2ccccc12)CP(=O)([O-])[O-]
363.35
1.9301
103.73
8
25
1
5
0.438402
5jaz
1.4
2,016
LC5
B
501
ic50
=
0.28
uM
-6.552842
MOAD
ic50=0.28uM
Q8IKG4
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic
CN(O)C(=O)C[C@@H](CCCc1cccc2ccccc12)CP(=O)([O-])[O-]
363.35
1.9301
103.73
8
25
1
5
0.438402
5jbi
1.7
2,016
6J8
A
501
ic50
=
0.12
uM
-6.920819
MOAD
ic50=0.12uM
Q8IKG4,Q8IKG4
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic,1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic
COc1ccc(CCC[C@H](CC(=O)N(C)O)CP(=O)([O-])[O-])cc1
343.316
0.7855
112.96
9
23
1
6
0.402755
5jbi
1.7
2,016
6J8
B
501
ic50
=
0.12
uM
-6.920819
MOAD
ic50=0.12uM
Q8IKG4,Q8IKG4
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic,1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic
COc1ccc(CCC[C@H](CC(=O)N(C)O)CP(=O)([O-])[O-])cc1
343.316
0.7855
112.96
9
23
1
6
0.402755
5jc1
1.65
2,016
6JB
A
501
ic50
=
0.15
uM
-6.823909
MOAD
ic50=0.15uM
Q8IKG4
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic
COc1cccc(CCC[C@H](CC(=O)N(C)O)CP(=O)([O-])[O-])c1
343.316
0.7855
112.96
9
23
1
6
0.402755
5jc1
1.65
2,016
6JB
B
502
ic50
=
0.15
uM
-6.823909
MOAD
ic50=0.15uM
Q8IKG4
1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic
COc1cccc(CCC[C@H](CC(=O)N(C)O)CP(=O)([O-])[O-])c1
343.316
0.7855
112.96
9
23
1
6
0.402755
5jcx
1.43
2,016
CC6
A
302
ic50
~
60
uM
-4.221849
MOAD
ic50~60.0uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12
286.239
2.2824
111.13
1
21
4
6
0.545851
5jcx
1.43
2,016
CC6
B
302
ic50
~
60
uM
-4.221849
MOAD
ic50~60.0uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12
286.239
2.2824
111.13
1
21
4
6
0.545851
5jcx
1.43
2,016
CC6
D
302
ic50
~
60
uM
-4.221849
MOAD
ic50~60.0uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12
286.239
2.2824
111.13
1
21
4
6
0.545851
5jdc
1.78
2,016
6JP
A
302
ic50
=
104.2
uM
-3.982132
MOAD
ic50=104.2uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
302.282
2.5185
96.22
2
22
3
6
0.78854
5jdc
1.78
2,016
6JP
B
302
ic50
=
104.2
uM
-3.982132
MOAD
ic50=104.2uM
O76290,O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase,Pteridine reductase
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
302.282
2.5185
96.22
2
22
3
6
0.78854
5jdc
1.78
2,016
6JP
C
302
ic50
=
104.2
uM
-3.982132
MOAD
ic50=104.2uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
302.282
2.5185
96.22
2
22
3
6
0.78854
5jdc
1.78
2,016
6JP
D
302
ic50
=
104.2
uM
-3.982132
MOAD
ic50=104.2uM
O76290,O76290,O76290
Pteridine reductase,Pteridine reductase,Pteridine reductase
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
302.282
2.5185
96.22
2
22
3
6
0.78854
5jdv
1.34
2,017
EVF
B
302
ki
=
30
nM
-7.522879
BindingDB
Ki=30nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1nc2ccccc2s1
214.271
0.9437
73.05
1
13
1
4
0.767498
5je7
1.15
2,017
EVF
B
302
ki
=
30
nM
-7.522879
BindingDB
Ki=30nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1nc2ccccc2s1
214.271
0.9437
73.05
1
13
1
4
0.767498
5jeg
1.19
2,017
EVF
B
302
ki
=
30
nM
-7.522879
BindingDB
Ki=30nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1nc2ccccc2s1
214.271
0.9437
73.05
1
13
1
4
0.767498
5jeh
1.13
2,017
EVF
B
302
ki
=
30
nM
-7.522879
BindingDB
Ki=30nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1nc2ccccc2s1
214.271
0.9437
73.05
1
13
1
4
0.767498
5jei
1.229
2,017
FWD
A
301
ki
=
4
nM
-8.39794
BindingDB
Ki=4nM,EC50=460nM
P19491
Glutamate receptor 2,Glutamate receptor 2
[NH3+][C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)[O-]
217.156
-3.9639
122.63
3
15
2
5
0.53569
5jep
1.19
2,017
EVF
B
302
ki
=
30
nM
-7.522879
BindingDB
Ki=30nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1nc2ccccc2s1
214.271
0.9437
73.05
1
13
1
4
0.767498
5jes
1.205
2,017
EVF
B
302
ki
=
30
nM
-7.522879
BindingDB
Ki=30nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1nc2ccccc2s1
214.271
0.9437
73.05
1
13
1
4
0.767498
5jf1
2.0
2,016
BB2
A
301
ki
=
64
nM
-7.19382
MOAD
Ki=64.0nM
Q8E378
Peptide deformylase
CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C
385.505
1.2025
118.97
11
27
4
5
0.242064
5jf6
1.7
2,016
BB4
A
301
ki
=
62
nM
-7.207608
MOAD
Ki=62.0nM
Q8E378
Peptide deformylase
O=C(Cc1c[nH]c2ccc(Br)cc12)NO
269.098
1.9783
65.12
2
15
3
2
0.576175
5jfd
1.46
2,017
2TS
H
301
ki
=
0.29
nM
-9.537602
BindingDB
Ki=0.290000nM
P00734,P00734
Prothrombin,Prothrombin
NC(=[NH2+])NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1C[NH3+]
580.155
-1.3791
186.86
13
39
6
4
0.096344
5jfo
2.907
2,016
6KA
A
302
ki
=
2
nM
-8.69897
BindingDB
Ki=2.0nM
P9WGR1
Enoyl-[acyl-carrier-protein] reductase [NADH]
Cc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1
417.901
4.43322
73.45
6
28
1
8
0.501917
5jfo
2.907
2,016
6KA
B
302
ki
=
2
nM
-8.69897
BindingDB
Ki=2.0nM
P9WGR1
Enoyl-[acyl-carrier-protein] reductase [NADH]
Cc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1
417.901
4.43322
73.45
6
28
1
8
0.501917
5jfo
2.907
2,016
6KA
C
302
ki
=
2
nM
-8.69897
BindingDB
Ki=2.0nM
P9WGR1
Enoyl-[acyl-carrier-protein] reductase [NADH]
Cc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1
417.901
4.43322
73.45
6
28
1
8
0.501917
5jfo
2.907
2,016
6KA
D
302
ki
=
2
nM
-8.69897
BindingDB
Ki=2.0nM
P9WGR1
Enoyl-[acyl-carrier-protein] reductase [NADH]
Cc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1
417.901
4.43322
73.45
6
28
1
8
0.501917
5jfp
1.49
2,016
6KK
B
201
ki
=
0.48
nM
-9.318759
MOAD
Ki=0.48nM
P03366,P03366
Protease,Protease
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
620.809
4.1655
123.63
12
43
2
8
0.357173
5jfr
1.6
2,016
6KP
A
505
ic50
=
5
nM
-8.30103
MOAD
ic50=5.0nM
P50579
Methionine aminopeptidase 2
Cc1nc2[nH]cnc2cc1-n1c2ccc(F)cc2c2n[nH]cc21
306.304
3.22562
75.18
1
23
2
4
0.499073
5jfs
2.07
2,017
6K0
A
4000
ic50
=
2
nM
-8.69897
MOAD
ic50=2.0nM
P04629
High affinity nerve growth factor receptor
CC(C)n1cc(C(=O)c2ccnc(NC(=O)Nc3ccc(F)cc3F)c2)c2c(N)ncnc21
451.437
4.1426
127.82
5
33
3
7
0.391379
5jfu
1.7
2,016
6KQ
B
201
ki
=
8.5
nM
-8.070581
MOAD
Ki=8.5nM
P03366,P03366
Protease,Protease
COc1ccc(S(=O)(=O)N(Cc2ccccc2)C[C@@H](O)[C@H](C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
654.826
4.7097
123.63
12
46
2
8
0.337574
5jfv
1.59
2,017
6K1
A
4000
ic50
=
6
nM
-8.221849
MOAD
ic50=6.0nM
P04629
High affinity nerve growth factor receptor
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2c(N)ncnc21
448.914
4.055
115.79
6
32
2
7
0.429605
5jfw
1.52
2,017
6K2
A
4000
ic50
=
62
nM
-7.207608
MOAD
ic50=62.0nM
P04629
High affinity nerve growth factor receptor
CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cncnc21
424.464
3.69108
113.56
6
32
1
7
0.472333
5jfx
1.63
2,017
6K4
A
4000
ic50
=
6
nM
-8.221849
MOAD
ic50=6.0nM
P04629
High affinity nerve growth factor receptor
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cn3)c2)c2cnc(N)nc21
479.928
2.5965
148.91
7
34
3
9
0.342247
5jg0
1.879
2,017
UC9
X
201
ic50
=
0.01
uM
-8
MOAD
ic50=0.01uM
P0A017
Dihydrofolate reductase
CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc2c(c(-c3ccc(C(=O)[O-])cc3)c1)OCO2
429.456
2.1178
136.41
4
32
2
8
0.601942
5jg1
1.16
2,016
6KR
B
201
ki
=
1.9
nM
-8.721246
MOAD
Ki=1.9nM
P03366,P03366
Protease,Protease
COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](C[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)NC(=O)O[C@H]2CO[C@H]3OCCC[C@H]32)cc1
634.836
4.5556
123.63
12
44
2
8
0.343328
5jg3
1.21
2,017
EVF
B
301
ki
=
30
nM
-7.522879
BindingDB
Ki=30nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1nc2ccccc2s1
214.271
0.9437
73.05
1
13
1
4
0.767498
5jg5
1.19
2,017
EVF
B
301
ki
=
30
nM
-7.522879
BindingDB
Ki=30nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1nc2ccccc2s1
214.271
0.9437
73.05
1
13
1
4
0.767498
5jga
2.0
2,016
6KC
A
601
ic50
=
2.3
nM
-8.638272
MOAD
ic50=2.3nM
null
null
C[NH+]1CCN(C(=O)c2ccc(NC(=O)c3csc4c(=O)[nH]cnc34)c(-c3ccccc3)c2)CC1
474.566
1.8744
99.6
4
34
3
5
0.420564
5jgk
1.33
2,017
SAH
A
301
kd
=
12.6
uM
-4.899629
MOAD
Kd=12.6uM
Q4X158,Q4X158
UbiE/COQ5 family methyltransferase, putative,UbiE/COQ5 family methyltransferase, putative
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
5jgk
1.33
2,017
SAH
B
301
kd
=
12.6
uM
-4.899629
MOAD
Kd=12.6uM
Q4X158,Q4X158
UbiE/COQ5 family methyltransferase, putative,UbiE/COQ5 family methyltransferase, putative
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O
384.418
-3.4886
187.08
7
26
4
11
0.348875
5jgl
2.28
2,017
SAM
A
301
kd
=
12.48
uM
-4.903785
MOAD
Kd=12.48uM
Q4X158
UbiE/COQ5 family methyltransferase, putative
C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
399.453
-3.9737
187.08
7
27
4
10
0.336655
5jgl
2.28
2,017
SAM
B
301
kd
=
12.48
uM
-4.903785
MOAD
Kd=12.48uM
Q4X158
UbiE/COQ5 family methyltransferase, putative
C[S@@+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
399.453
-3.9737
187.08
7
27
4
10
0.336655
5jgs
1.11
2,017
EVF
B
301
ki
=
30
nM
-7.522879
BindingDB
Ki=30nM
P00918
Carbonic anhydrase 2
NS(=O)(=O)c1nc2ccccc2s1
214.271
0.9437
73.05
1
13
1
4
0.767498