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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
3anm
2.0
2,011
SYD
A
800
ic50
=
0.84
uM
-6.075721
MOAD
ic50=0.84uM
P45568
1-deoxy-D-xylulose 5-phosphate reductoisomerase
O=P([O-])([O-])Cc1ccc(-c2ccccc2)cn1
247.19
1.1623
76.08
3
17
0
4
0.76247
3ann
2.0
2,011
SYE
A
800
ic50
=
15.9
uM
-4.798603
MOAD
ic50=15.9uM
P45568
1-deoxy-D-xylulose 5-phosphate reductoisomerase
O=P([O-])([O-])Cc1ccc2ccccc2n1
221.152
0.6485
76.08
2
15
0
4
0.697346
3ann
2.0
2,011
SYE
B
801
ic50
=
15.9
uM
-4.798603
MOAD
ic50=15.9uM
P45568
1-deoxy-D-xylulose 5-phosphate reductoisomerase
O=P([O-])([O-])Cc1ccc2ccccc2n1
221.152
0.6485
76.08
2
15
0
4
0.697346
3anq
2.6
2,010
EHB
A
1
ic50
=
240
nM
-6.619789
BindingDB
IC50=240nM
Q13627,Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CCN1/C(=C/C(C)=O)Sc2ccc(O)cc21
235.308
2.7546
40.54
2
16
1
4
0.800147
3anq
2.6
2,010
EHB
C
1
ic50
=
240
nM
-6.619789
BindingDB
IC50=240nM
Q13627,Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CCN1/C(=C/C(C)=O)Sc2ccc(O)cc21
235.308
2.7546
40.54
2
16
1
4
0.800147
3anq
2.6
2,010
EHB
D
1
ic50
=
240
nM
-6.619789
BindingDB
IC50=240nM
Q13627,Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A,Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CCN1/C(=C/C(C)=O)Sc2ccc(O)cc21
235.308
2.7546
40.54
2
16
1
4
0.800147
3anq
2.6
2,010
EHB
B
1
ic50
=
240
nM
-6.619789
BindingDB
IC50=240nM
Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CCN1/C(=C/C(C)=O)Sc2ccc(O)cc21
235.308
2.7546
40.54
2
16
1
4
0.800147
3anr
2.6
2,010
HRM
A
1
ki
=
33
nM
-7.481486
BindingDB
IC50=80nM,Ki=33nM
Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
COc1ccc2c(c1)[nH]c1c(C)nccc12
212.252
3.03312
37.91
1
16
1
2
0.672864
3anr
2.6
2,010
HRM
B
1
ki
=
33
nM
-7.481486
BindingDB
IC50=80nM,Ki=33nM
Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
COc1ccc2c(c1)[nH]c1c(C)nccc12
212.252
3.03312
37.91
1
16
1
2
0.672864
3anr
2.6
2,010
HRM
C
1
ki
=
33
nM
-7.481486
BindingDB
IC50=80nM,Ki=33nM
Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
COc1ccc2c(c1)[nH]c1c(C)nccc12
212.252
3.03312
37.91
1
16
1
2
0.672864
3anr
2.6
2,010
HRM
D
1
ki
=
33
nM
-7.481486
BindingDB
IC50=80nM,Ki=33nM
Q13627
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
COc1ccc2c(c1)[nH]c1c(C)nccc12
212.252
3.03312
37.91
1
16
1
2
0.672864
3ans
1.98
2,011
S38
B
602
ic50
=
565
nM
-6.247952
MOAD
ic50=565.0nM
P34913
Epoxide hydrolase 2
N#Cc1ccc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
262.312
2.84418
52.89
3
20
1
2
0.92431
3ans
1.98
2,011
S38
A
601
ic50
=
565
nM
-6.247952
MOAD
ic50=565.0nM
P34913
Epoxide hydrolase 2
N#Cc1ccc(C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
262.312
2.84418
52.89
3
20
1
2
0.92431
3ant
2.4
2,011
S82
B
602
ic50
=
8.5
nM
-8.070581
MOAD
ic50=8.5nM
P34913
Epoxide hydrolase 2
CC(C)c1noc(C2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)n1
354.454
3.6381
71.26
4
26
1
4
0.909838
3ant
2.4
2,011
S82
A
601
ic50
=
8.5
nM
-8.070581
MOAD
ic50=8.5nM
P34913
Epoxide hydrolase 2
CC(C)c1noc(C2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)n1
354.454
3.6381
71.26
4
26
1
4
0.909838
3ao1
1.9
2,011
BZX
B
1
kd
=
5.5
mM
-2.259637
MOAD
Kd=5.5mM
Q72498,Q72498
POL polyprotein,POL polyprotein
Oc1ccc2c(c1)OCO2
138.122
1.1209
38.69
0
10
1
3
0.583433
3ao1
1.9
2,011
BZX
A
213
kd
=
5.5
mM
-2.259637
MOAD
Kd=5.5mM
Q72498,Q72498
POL polyprotein,POL polyprotein
Oc1ccc2c(c1)OCO2
138.122
1.1209
38.69
0
10
1
3
0.583433
3ao2
1.8
2,011
AVX
A
1
kd
=
0.17
mM
-3.769551
MOAD
Kd=0.17mM
P04585,P04585
POL polyprotein,POL polyprotein
Cn1nc(-c2cc(Br)c3c(c2)OCO3)cc1N
296.124
2.1605
62.3
1
17
1
5
0.875669
3ao2
1.8
2,011
AVX
B
1
kd
=
0.17
mM
-3.769551
MOAD
Kd=0.17mM
P04585,P04585
POL polyprotein,POL polyprotein
Cn1nc(-c2cc(Br)c3c(c2)OCO3)cc1N
296.124
2.1605
62.3
1
17
1
5
0.875669
3ao4
1.95
2,011
833
A
1
kd
=
8.5
mM
-2.070581
MOAD
Kd=8.5mM
Q72498,Q72498
POL polyprotein,POL polyprotein
Cn1nc(-c2ccc3c(c2)OCO3)cc1N
217.228
1.398
62.3
1
16
1
5
0.783798
3ao4
1.95
2,011
833
B
1
kd
=
8.5
mM
-2.070581
MOAD
Kd=8.5mM
Q72498,Q72498
POL polyprotein,POL polyprotein
Cn1nc(-c2ccc3c(c2)OCO3)cc1N
217.228
1.398
62.3
1
16
1
5
0.783798
3ao5
1.8
2,011
BBY
A
213
kd
=
5.9
mM
-2.229148
MOAD
Kd=5.9mM
Q72498,Q72498
POL polyprotein,POL polyprotein
Cn1nc(N)cc1-c1cc(Br)c2c(c1)OCO2
296.124
2.1605
62.3
1
17
1
5
0.875669
3ao5
1.8
2,011
BBY
B
1
kd
=
5.9
mM
-2.229148
MOAD
Kd=5.9mM
Q72498,Q72498
POL polyprotein,POL polyprotein
Cn1nc(N)cc1-c1cc(Br)c2c(c1)OCO2
296.124
2.1605
62.3
1
17
1
5
0.875669
3aox
1.75
2,011
EMH
A
901
kd
=
2.4
nM
-8.619789
MOAD
Kd=2.4nM
Q9UM73
ALK tyrosine kinase receptor
CCc1cc2c(cc1N1CCC([NH+]3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
483.636
3.35618
73.56
3
36
2
4
0.599322
3apc
2.544
2,011
MMD
A
1
ic50
=
36
nM
-7.443697
BindingDB
IC50=36nM
P48736
Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
377.43
-0.3255
127.43
3
26
1
9
0.764702
3aqa
2.3
2,011
BYH
A
201
kd
=
28,000
nM
-4.552842
BindingDB
Kd=28000nM,IC50=28000nM
P25440
Bromodomain-containing protein 2
Cn1c(=S)n(CCSc2nc3ccccc3[nH]2)c2ccccc21
340.477
4.37789
38.54
4
23
1
5
0.442541
3aqt
2.5
2,011
RCO
B
230
kd
=
0.19
uM
-6.721246
MOAD
Kd=0.19uM
Q8NR95
Bacterial regulatory proteins, tetR family
Oc1cccc(O)c1
110.112
1.0978
40.46
0
8
2
2
0.524584
3aqt
2.5
2,011
RCO
A
230
kd
=
0.19
uM
-6.721246
MOAD
Kd=0.19uM
Q8NR95
Bacterial regulatory proteins, tetR family
Oc1cccc(O)c1
110.112
1.0978
40.46
0
8
2
2
0.524584
3ar3
2.3
2,011
TG1
A
1003
kd
=
0.2
nM
-9.69897
BindingDB
Kd=0.200000nM,IC50=0.2nM
P04191
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
650.762
3.9279
171.96
13
46
2
12
0.096888
3ar4
2.15
2,011
ATP
A
1002
kd
=
156
nM
-6.806875
MOAD
Kd=156.0nM
P04191
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
503.15
-4.157
290.45
8
31
3
18
0.28788
3ar5
2.2
2,011
TM1
A
1002
kd
=
7.62
nM
-8.118045
MOAD
Kd=7.62nM
P04191
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H]2O[C@]3(O[C@H]21)C([N+](=O)[O-])=C[C@H]([N+](=O)[O-])C=C3[N+](=O)[O-]
556.297
-2.3884
299.15
7
38
1
18
0.211111
3ar6
2.2
2,011
TG1
A
1003
kd
=
0.2
nM
-9.69897
BindingDB
Kd=0.200000nM,IC50=0.2nM
P04191
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
650.762
3.9279
171.96
13
46
2
12
0.096888
3ar7
2.15
2,011
TG1
A
1003
kd
=
0.2
nM
-9.69897
BindingDB
Kd=0.200000nM,IC50=0.2nM
P04191
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
650.762
3.9279
171.96
13
46
2
12
0.096888
3ar8
2.6
2,011
TG1
A
1003
kd
=
0.2
nM
-9.69897
BindingDB
Kd=0.200000nM,IC50=0.2nM
P04191
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
650.762
3.9279
171.96
13
46
2
12
0.096888
3ar9
2.6
2,011
TG1
A
1003
kd
=
0.2
nM
-9.69897
BindingDB
Kd=0.200000nM,IC50=0.2nM
P04191
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
650.762
3.9279
171.96
13
46
2
12
0.096888
3ara
1.7
2,010
MKH
C
165
ic50
=
0.32
uM
-6.49485
MOAD
ic50=0.32uM
P33316,P33316
Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase
O=c1ccn(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)[nH]1
469.563
1.657
112.47
8
33
2
6
0.52108
3ara
1.7
2,010
MKH
B
165
ic50
=
0.32
uM
-6.49485
MOAD
ic50=0.32uM
P33316,P33316
Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase
O=c1ccn(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)[nH]1
469.563
1.657
112.47
8
33
2
6
0.52108
3ara
1.7
2,010
MKH
A
165
ic50
=
0.32
uM
-6.49485
MOAD
ic50=0.32uM
P33316,P33316
Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase
O=c1ccn(CCCS(=O)(=O)N2CCC[C@@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)[nH]1
469.563
1.657
112.47
8
33
2
6
0.52108
3arn
1.8
2,010
MSJ
A
165
ic50
=
3.9
uM
-5.408935
MOAD
ic50=3.9uM
P33316,P33316
Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase
CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1
381.454
1.048
110.26
9
26
2
6
0.630969
3arn
1.8
2,010
MSJ
C
165
ic50
=
3.9
uM
-5.408935
MOAD
ic50=3.9uM
P33316,P33316
Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase
CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1
381.454
1.048
110.26
9
26
2
6
0.630969
3arn
1.8
2,010
MSJ
B
165
ic50
=
3.9
uM
-5.408935
MOAD
ic50=3.9uM
P33316,P33316
Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase
CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1ccccc1
381.454
1.048
110.26
9
26
2
6
0.630969
3asx
2.0
2,011
D99
A
1
ic50
=
20
nM
-7.69897
MOAD
ic50=20.0nM
P37268
Squalene synthase
CC(C)(C)CN(C(=O)CCC(=O)N1CCC[C@@H](C(=O)[O-])C1)c1ccc(Cl)cc1[C@H](O)c1ccccc1Cl
548.487
4.2229
100.98
8
37
1
5
0.532579
3at3
2.6
2,011
ATK
A
336
ic50
=
110
nM
-6.958607
BindingDB
IC50=110nM
P68400
Casein kinase II subunit alpha
O=C([O-])Cc1ccn(-c2cncc(-n3ncc4ccc(NC5CCCC5)cc43)n2)c1
401.45
2.2531
100.69
6
30
1
8
0.531841
3at4
2.2
2,011
CCK
A
336
kd
=
2.26
nM
-8.645892
MOAD
Kd=2.26nM
P68400
Casein kinase II subunit alpha
CC(C)Nc1ccc2cnn(-c3cncc(-n4ccc(CC(=O)[O-])c4)n3)c2c1
375.412
1.7189
100.69
6
28
1
8
0.550665
3atw
2.36
2,011
ACE-HSV
C
1-5
ic50
=
98
nM
-7.008774
MOAD
ic50=98.0nM
P0C6U8,P0C6U8
3C-Like Proteinase,3C-Like Proteinase
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C)[C@@H](C)O
534.658
0.1174
182.38
14
38
6
7
0.183163
3atw
2.36
2,011
ACE-HSV
D
1-5
ic50
=
98
nM
-7.008774
MOAD
ic50=98.0nM
P0C6U8,P0C6U8
3C-Like Proteinase,3C-Like Proteinase
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C)[C@@H](C)O
534.658
0.1174
182.38
14
38
6
7
0.183163
3av9
1.7
2,012
SER-ASP
Y
1-8
ic50
=
435
uM
-3.361511
MOAD
ic50=435.0uM
P12497,P12497
Integrase,Integrase
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)[O-])NC1=O
855.924
-8.4496
404.02
15
60
11
14
0.068214
3av9
1.7
2,012
SER-ASP
X
1-8
ic50
=
435
uM
-3.361511
MOAD
ic50=435.0uM
P12497,P12497
Integrase,Integrase
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)[O-])NC1=O
855.924
-8.4496
404.02
15
60
11
14
0.068214
3ava
1.7
2,012
ALA-ASP
Y
1-8
ic50
=
39.7
uM
-4.401209
MOAD
ic50=39.7uM
P12497,P12497
Integrase,Integrase
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)[O-])NC1=O
882.006
-6.3958
383.79
16
62
10
13
0.064611
3ava
1.7
2,012
ALA-ASP
X
1-8
ic50
=
39.7
uM
-4.401209
MOAD
ic50=39.7uM
P12497,P12497
Integrase,Integrase
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)[O-])NC1=O
882.006
-6.3958
383.79
16
62
10
13
0.064611
3avb
1.85
2,012
SER-ASP
X
1-8
ic50
=
85.2
uM
-4.06956
MOAD
ic50=85.2uM
P12497,P12497
Integrase,Integrase
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)[O-])NC1=O
898.005
-7.4234
404.02
17
63
11
14
0.060489
3avb
1.85
2,012
SER-ASP
Y
1-8
ic50
=
85.2
uM
-4.06956
MOAD
ic50=85.2uM
P12497,P12497
Integrase,Integrase
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)[O-])NC1=O
898.005
-7.4234
404.02
17
63
11
14
0.060489
3avl
1.88
2,012
ALA-ASP
E
1-8
ic50
=
65.8
uM
-4.181774
MOAD
ic50=65.8uM
P12497,P12497
Integrase,Integrase
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)[O-])NC1=O
869.951
-8.0611
404.02
15
61
11
14
0.068166
3avl
1.88
2,012
ALA-ASP
F
1-8
ic50
=
65.8
uM
-4.181774
MOAD
ic50=65.8uM
P12497,P12497
Integrase,Integrase
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)[O-])NC1=O
869.951
-8.0611
404.02
15
61
11
14
0.068166
3avz
2.46
2,011
ACE-HSV
B
1-6
ic50
=
65
nM
-7.187087
MOAD
ic50=65.0nM
P0C6U8
3C-Like Proteinase
CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C
591.71
-0.7664
211.48
16
42
7
8
0.121074
3aw0
2.3
2,011
ACE-HSV
B
1-6
ic50
=
5.7
uM
-5.244125
MOAD
ic50=5.7uM
P0C6U8
3C-Like Proteinase
CC(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc1c[nH]cn1)C(C)C
551.645
-1.6907
211.48
16
39
7
8
0.117504
3axk
1.9
2,012
NDP
A
480
ki
=
70
uM
-4.154902
MOAD
Ki=70.0uM
P0C512,P0C512
Ribulose bisphosphate carboxylase large chain,Ribulose bisphosphate carboxylase large chain
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
741.393
-5.0974
375.47
13
48
5
23
0.119838
3axk
1.9
2,012
NDP
A
479
ki
=
70
uM
-4.154902
MOAD
Ki=70.0uM
P0C512,P0C512
Ribulose bisphosphate carboxylase large chain,Ribulose bisphosphate carboxylase large chain
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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
741.393
-5.0974
375.47
13
48
5
23
0.119838
3axm
1.65
2,012
6PG
G
479
ki
=
8.5
uM
-5.070581
MOAD
Ki=8.5uM
P0C512,P0C512
Ribulose bisphosphate carboxylase large chain,Ribulose bisphosphate carboxylase large chain
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
273.11
-5.9748
193.47
7
17
4
10
0.324035
3axm
1.65
2,012
6PG
H
479
ki
=
8.5
uM
-5.070581
MOAD
Ki=8.5uM
P0C512,P0C512
Ribulose bisphosphate carboxylase large chain,Ribulose bisphosphate carboxylase large chain
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
273.11
-5.9748
193.47
7
17
4
10
0.324035
3axm
1.65
2,012
6PG
F
479
ki
=
8.5
uM
-5.070581
MOAD
Ki=8.5uM
P0C512,P0C512
Ribulose bisphosphate carboxylase large chain,Ribulose bisphosphate carboxylase large chain
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
273.11
-5.9748
193.47
7
17
4
10
0.324035
3axm
1.65
2,012
6PG
E
479
ki
=
8.5
uM
-5.070581
MOAD
Ki=8.5uM
P0C512,P0C512
Ribulose bisphosphate carboxylase large chain,Ribulose bisphosphate carboxylase large chain
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
273.11
-5.9748
193.47
7
17
4
10
0.324035
3axm
1.65
2,012
6PG
A
479
ki
=
8.5
uM
-5.070581
MOAD
Ki=8.5uM
P0C512,P0C512
Ribulose bisphosphate carboxylase large chain,Ribulose bisphosphate carboxylase large chain
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
273.11
-5.9748
193.47
7
17
4
10
0.324035
3axm
1.65
2,012
6PG
C
479
ki
=
8.5
uM
-5.070581
MOAD
Ki=8.5uM
P0C512,P0C512
Ribulose bisphosphate carboxylase large chain,Ribulose bisphosphate carboxylase large chain
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
273.11
-5.9748
193.47
7
17
4
10
0.324035
3axm
1.65
2,012
6PG
B
479
ki
=
8.5
uM
-5.070581
MOAD
Ki=8.5uM
P0C512,P0C512
Ribulose bisphosphate carboxylase large chain,Ribulose bisphosphate carboxylase large chain
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
273.11
-5.9748
193.47
7
17
4
10
0.324035
3axm
1.65
2,012
6PG
D
479
ki
=
8.5
uM
-5.070581
MOAD
Ki=8.5uM
P0C512,P0C512
Ribulose bisphosphate carboxylase large chain,Ribulose bisphosphate carboxylase large chain
O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]
273.11
-5.9748
193.47
7
17
4
10
0.324035
3axz
2.25
2,011
ADN
A
401
kd
=
372
uM
-3.429457
MOAD
Kd=372.0uM
P43912
tRNA (guanine-N(1)-)-methyltransferase
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
267.245
-1.98
139.54
2
19
4
9
0.49052
3ayi
1.25
2,011
HCI
B
1907
ki
=
13.9
uM
-4.856985
MOAD
Ki=13.9uM
Q5W9R9
Pro-enzyme of L-phenylalanine oxidase
O=C([O-])CCc1ccccc1
149.169
0.3691
40.13
3
11
0
2
0.622505
3ayi
1.25
2,011
HCI
A
907
ki
=
13.9
uM
-4.856985
MOAD
Ki=13.9uM
Q5W9R9
Pro-enzyme of L-phenylalanine oxidase
O=C([O-])CCc1ccccc1
149.169
0.3691
40.13
3
11
0
2
0.622505
3ayk
NMR
1,999
CGS
A
173
ki
=
33
nM
-7.481486
BindingDB
Ki=33nM,IC50=15nM
P03956
PROTEIN (COLLAGENASE)
COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1
393.465
1.8111
108.83
8
27
2
6
0.522972
3b0t
1.3
2,011
MCZ
A
1
ec50
=
0.855
nM
-9.068034
BindingDB
EC50=0.855000nM
P11473
Vitamin D3 receptor
C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)OCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
418.618
4.6935
69.92
6
30
3
4
0.585027
3b0w
2.2
2,011
DGX
A
1
kd
=
109
nM
-6.962574
BindingDB
IC50=2000nM,Kd=109nM
P51449
Nuclear receptor ROR-gamma
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
780.949
2.2181
203.06
7
55
6
14
0.162215
3b0w
2.2
2,011
DGX
B
1
kd
=
109
nM
-6.962574
BindingDB
IC50=2000nM,Kd=109nM
P51449
Nuclear receptor ROR-gamma
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
780.949
2.2181
203.06
7
55
6
14
0.162215
3b1m
1.6
2,011
KRC
A
1
ki
=
3.3
nM
-8.481486
MOAD
Ki=3.3nM
P37231
Peroxisome proliferator-activated receptor gamma
CCc1ccc2ccccc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC([O-])=C(C(C)=O)C(=O)[C@]12C
512.538
3.3665
124.99
6
38
2
7
0.485343
3b24
1.7
2,011
B2J
B
2
kd
=
0.042
mM
-4.376751
MOAD
Kd=0.042mM
P07900
Heat shock protein HSP 90-alpha
CCSc1nc(C)nc(N)n1
170.241
0.87422
64.69
2
11
1
5
0.667176
3b24
1.7
2,011
B2J
A
237
kd
=
0.042
mM
-4.376751
MOAD
Kd=0.042mM
P07900
Heat shock protein HSP 90-alpha
CCSc1nc(C)nc(N)n1
170.241
0.87422
64.69
2
11
1
5
0.667176
3b25
1.75
2,011
B2K
A
1
kd
=
0.86
uM
-6.065502
MOAD
Kd=0.86uM
P07900
Heat shock protein HSP 90-alpha
Cc1ccc(S(=O)(=O)c2cc(C)nc(N)n2)cc1
263.322
1.50844
85.94
2
18
1
5
0.829861
3b26
2.1
2,011
B2L
A
1
kd
=
0.23
uM
-6.638272
MOAD
Kd=0.23uM
P07900
Heat shock protein HSP 90-alpha
Cc1cc(-c2ccc3c4c(cccc24)COC3)nc(N)n1
277.327
3.21762
61.03
1
21
1
4
0.741569
3b27
1.5
2,011
B2T
A
1
kd
=
6.9
uM
-5.161151
MOAD
Kd=6.9uM
P07900
Heat shock protein HSP 90-alpha
CSc1nc(N)nc(-c2ccccc2Cl)n1
252.73
2.4961
64.69
2
16
1
5
0.832269
3b28
1.35
2,011
B2X
B
2
kd
=
0.0034
uM
-8.468521
MOAD
Kd=0.0034uM
P07900
Heat shock protein HSP 90-alpha
CSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
344.827
3.6795
73.92
2
23
1
6
0.714712
3b28
1.35
2,011
B2X
A
237
kd
=
0.0034
uM
-8.468521
MOAD
Kd=0.0034uM
P07900
Heat shock protein HSP 90-alpha
CSc1nc(N)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1
344.827
3.6795
73.92
2
23
1
6
0.714712
3b2r
2.07
2,008
VDN
A
1
ki
=
1
nM
-9
BindingDB
IC50=0.890000nM,Ki=1nM
O76074
cGMP-specific 3',5'-cyclic phosphodiesterase
CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)[nH]n12
489.622
0.65332
114.1
8
34
2
7
0.48043
3b2r
2.07
2,008
VDN
B
1
ki
=
1
nM
-9
BindingDB
IC50=0.890000nM,Ki=1nM
O76074
cGMP-specific 3',5'-cyclic phosphodiesterase
CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)ccc3OCC)[nH]n12
489.622
0.65332
114.1
8
34
2
7
0.48043
3b2w
2.3
2,007
9NH
A
601
ic50
=
0.6
nM
-9.221849
MOAD
ic50=0.6nM
P06239
Proto-oncogene tyrosine-protein kinase LCK
COc1nc(Nc2ccc(N3CC[NH2+]CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C
624.619
4.58312
125.09
8
45
4
7
0.211655
3b3c
1.46
2,007
PLU
A
500
ki
=
105
uM
-3.978811
MOAD
Ki=105.0uM
Q01693
Bacterial leucyl aminopeptidase
CC(C)C[C@H]([NH3+])P(=O)([O-])[O-]
166.137
-1.4858
90.83
3
10
1
3
0.517788
3b3k
2.6
2,008
LRG
A
1
ec50
=
550
nM
-6.259637
BindingDB
EC50=550nM
P37231
Peroxisome proliferator-activated receptor gamma
O=C([O-])[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
317.364
3.0936
49.36
6
24
0
3
0.701768
3b3m
1.95
2,008
JI1
A
800
ki
=
47.94
uM
-4.319302
MOAD
Ki=47.94uM
P29476,P29476
Nitric-oxide synthase,Nitric-oxide synthase
Nc1cccc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CCCO)n1
252.362
-2.2861
92.36
6
18
4
3
0.429619
3b3m
1.95
2,008
JI1
B
800
ki
=
47.94
uM
-4.319302
MOAD
Ki=47.94uM
P29476,P29476
Nitric-oxide synthase,Nitric-oxide synthase
Nc1cccc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CCCO)n1
252.362
-2.2861
92.36
6
18
4
3
0.429619
3b3n
1.98
2,008
JI2
A
800
ki
=
388
nM
-6.411168
MOAD
Ki=388.0nM
P29476,P29476
Nitric-oxide synthase,Nitric-oxide synthase
Nc1cccc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH3+])n1
238.359
-3.4266
99.77
5
17
4
2
0.429253
3b3n
1.98
2,008
JI2
B
800
ki
=
388
nM
-6.411168
MOAD
Ki=388.0nM
P29476,P29476
Nitric-oxide synthase,Nitric-oxide synthase
Nc1cccc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH3+])n1
238.359
-3.4266
99.77
5
17
4
2
0.429253
3b3o
2.05
2,008
JI3
B
800
ki
=
0.085
uM
-7.070581
MOAD
Ki=0.085uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]Cc2ccc(Cl)cc2)c1
376.956
-0.94308
88.74
8
26
4
2
0.44781
3b3o
2.05
2,008
JI3
A
800
ki
=
0.085
uM
-7.070581
MOAD
Ki=0.085uM
P29476,P29476
Nitric oxide synthase, brain,Nitric oxide synthase, brain
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]Cc2ccc(Cl)cc2)c1
376.956
-0.94308
88.74
8
26
4
2
0.44781
3b3p
2.45
2,008
JI7
A
800
ki
=
0.25
uM
-6.60206
MOAD
Ki=0.25uM
P29476,P29476
Nitric-oxide synthase,Nitric-oxide synthase
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]Cc2cccc(Cl)c2)c1
376.956
-0.94308
88.74
8
26
4
2
0.44781
3b3p
2.45
2,008
JI7
B
800
ki
=
0.25
uM
-6.60206
MOAD
Ki=0.25uM
P29476,P29476
Nitric-oxide synthase,Nitric-oxide synthase
Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]Cc2cccc(Cl)c2)c1
376.956
-0.94308
88.74
8
26
4
2
0.44781
3b4f
1.89
2,008
TUO
A
300
ki
=
7.2
nM
-8.142668
MOAD
Ki=7.2nM
P00918
Carbonic anhydrase 2
NNC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1
330.369
1.0858
131.07
3
23
4
4
0.324986
3b4p
1.7
2,008
3B4
A
500
kd
=
4
uM
-5.39794
MOAD
Kd=4.0uM
Q396C9,Q396C9
Phenazine biosynthesis protein A/B,Phenazine biosynthesis protein A/B
O=C([O-])c1ccccc1NC1CCCCC1
218.276
1.7947
52.16
3
16
1
3
0.841171
3b4p
1.7
2,008
3B4
B
500
kd
=
4
uM
-5.39794
MOAD
Kd=4.0uM
Q396C9,Q396C9
Phenazine biosynthesis protein A/B,Phenazine biosynthesis protein A/B
O=C([O-])c1ccccc1NC1CCCCC1
218.276
1.7947
52.16
3
16
1
3
0.841171
3b50
1.4
2,007
SLB
A
311
kd
=
28
nM
-7.552842
MOAD
Kd=28.0nM
P44542
Sialic acid-binding periplasmic protein siaP
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O
308.263
-5.2065
179.61
5
21
6
9
0.289142
3b5j
2.0
2,008
12D
A
708
kd
=
2.1
uM
-5.677781
MOAD
Kd=2.1uM
P08716
Alpha-hemolysin translocation ATP-binding protein hlyB
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@H]2O[C@]3(O[C@H]21)C([N+](=O)[O-])=CC([N+](=O)[O-])=C[C@H]3[N+](=O)[O-]
635.268
-2.9034
348.51
9
42
1
21
0.163831
3b5r
1.8
2,008
B5R
A
1
ki
=
1.7
nM
-8.769551
BindingDB
Ki=1.7nM
P10275
Androgen receptor
C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
416.758
4.13808
82.35
5
28
2
4
0.717672