StructureCloud/HiQBind · Data Studio · Datasets at Hugging Face

2xys

1.909

2,011

SY9

D

1206

ki

=

38

nM

-7.420216

MOAD

Ki=38.0nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C1C[C@@H]2OCC=C3C[N@@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46

335.427

0.6754

33.98

0

25

1

2

0.707575

2xyt

2.05

2,011

TC9

B

1206

ki

=

509.2

nM

-6.293112

MOAD

Ki=509.2nM

Q8WSF8,Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[N@H+](C)CC2)CC[N+]1(C)C

610.751

5.2839

81.82

2

45

3

6

0.268104

2xyt

2.05

2,011

TC9

H

1206

ki

=

509.2

nM

-6.293112

MOAD

Ki=509.2nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[N@@H+](C)CC2)CC[N+]1(C)C

610.751

5.2839

81.82

2

45

3

6

0.268104

2xyt

2.05

2,011

TC9

G

1206

ki

=

509.2

nM

-6.293112

MOAD

Ki=509.2nM

Q8WSF8,Q8WSF8,Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[N@@H+](C)CC2)CC[N+]1(C)C

610.751

5.2839

81.82

2

45

3

6

0.268104

2xyt

2.05

2,011

TC9

D

1206

ki

=

509.2

nM

-6.293112

MOAD

Ki=509.2nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[N@@H+](C)CC2)CC[N+]1(C)C

610.751

5.2839

81.82

2

45

3

6

0.268104

2xyt

2.05

2,011

TC9

F

1206

ki

=

509.2

nM

-6.293112

MOAD

Ki=509.2nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[N@H+](C)CC2)CC[N+]1(C)C

610.751

5.2839

81.82

2

45

3

6

0.268104

2xyu

2.117

2,011

Q9G

A

1898

ic50

=

4.5

uM

-5.346787

MOAD

ic50=4.5uM

Q03137

EPHRIN TYPE-A RECEPTOR 4,

Cc1ccc(F)cc1-c1nc2[nH]nc(N)c2c2c1CCCC2

296.349

3.53342

67.59

1

22

2

3

0.721515

2xzg

1.7

2,011

VH1

A

1362

ic50

=

18,000

nM

-4.744727

BindingDB

IC50=18000nM

Q00610

CLATHRIN HEAVY CHAIN 1

Nc1ccc(CN2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c34)C2=O)cc1

381.389

2.1223

120.6

3

27

1

6

0.421385

2y0j

2.43

2,011

AXC

A

1760

ic50

=

12

nM

-7.920819

MOAD

ic50=12.0nM

Q9Y233

CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A

Cc1nc2c3ccccc3nc(SCc3nc4ccccc4[nH]3)n2n1

346.419

3.75452

71.76

3

25

1

6

0.397773

2y0j

2.43

2,011

AXC

B

1760

ic50

=

12

nM

-7.920819

MOAD

ic50=12.0nM

Q9Y233,Q9Y233

CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A,CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A

Cc1nc2c3ccccc3nc(SCc3nc4ccccc4[nH]3)n2n1

346.419

3.75452

71.76

3

25

1

6

0.397773

2y1f

1.96

2,011

34F

A

1390

ic50

=

15

uM

-4.823909

MOAD

ic50=15.0uM

A2VLK3

1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE

O=CN(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)([O-])[O-]

326.072

1.1859

103.73

6

19

1

5

0.365885

2y1g

1.95

2,011

FM5

A

1390

ic50

=

0.7

uM

-6.154902

MOAD

ic50=0.7uM

A2VLK3

1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE

CC(=O)N(O)CC[C@@H](c1ccc(Cl)c(Cl)c1)P(=O)([O-])[O-]

340.099

1.576

103.73

5

20

1

5

0.497825

2y1w

2.1

2,011

849

C

1005

ic50

=

30

nM

-7.522879

BindingDB

IC50=30nM

Q86X55,Q86X55

HISTONE-ARGININE METHYLTRANSFERASE CARM1,HISTONE-ARGININE METHYLTRANSFERASE CARM1

C[NH2+]CC[N@H+]1CC[C@@H](c2ccc3[nH]c(-c4ccccc4OC)c(F)c3c2)CC1

383.511

1.9381

46.07

6

28

3

1

0.598588

2y1w

2.1

2,011

849

A

1005

ic50

=

30

nM

-7.522879

BindingDB

IC50=30nM

Q86X55,Q86X55

HISTONE-ARGININE METHYLTRANSFERASE CARM1,HISTONE-ARGININE METHYLTRANSFERASE CARM1

C[NH2+]CC[N@H+]1CC[C@@H](c2ccc3[nH]c(-c4ccccc4OC)c(F)c3c2)CC1

383.511

1.9381

46.07

6

28

3

1

0.598588

2y1w

2.1

2,011

849

B

1005

ic50

=

30

nM

-7.522879

BindingDB

IC50=30nM

Q86X55,Q86X55

HISTONE-ARGININE METHYLTRANSFERASE CARM1,HISTONE-ARGININE METHYLTRANSFERASE CARM1

C[NH2+]CC[N@H+]1CC[C@@H](c2ccc3[nH]c(-c4ccccc4OC)c(F)c3c2)CC1

383.511

1.9381

46.07

6

28

3

1

0.598588

2y1w

2.1

2,011

849

D

1005

ic50

=

30

nM

-7.522879

BindingDB

IC50=30nM

Q86X55,Q86X55

HISTONE-ARGININE METHYLTRANSFERASE CARM1,HISTONE-ARGININE METHYLTRANSFERASE CARM1

C[NH2+]CC[N@H+]1CC[C@@H](c2ccc3[nH]c(-c4ccccc4OC)c(F)c3c2)CC1

383.511

1.9381

46.07

6

28

3

1

0.598588

2y1x

2.4

2,011

SAH

A

1001

ki

=

400

nM

-6.39794

BindingDB

Ki=400nM

Q86X55,Q86X55

HISTONE-ARGININE METHYLTRANSFERASE CARM1,HISTONE-ARGININE METHYLTRANSFERASE CARM1

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

2y1x

2.4

2,011

SAH

B

1001

ki

=

400

nM

-6.39794

BindingDB

Ki=400nM

Q86X55,Q86X55

HISTONE-ARGININE METHYLTRANSFERASE CARM1,HISTONE-ARGININE METHYLTRANSFERASE CARM1

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

2y1x

2.4

2,011

SAH

C

1001

ki

=

400

nM

-6.39794

BindingDB

Ki=400nM

Q86X55,Q86X55

HISTONE-ARGININE METHYLTRANSFERASE CARM1,HISTONE-ARGININE METHYLTRANSFERASE CARM1

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

2y1x

2.4

2,011

SAH

D

1001

ki

=

400

nM

-6.39794

BindingDB

Ki=400nM

Q86X55,Q86X55

HISTONE-ARGININE METHYLTRANSFERASE CARM1,HISTONE-ARGININE METHYLTRANSFERASE CARM1

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

2y33

2.0

2,010

UN9

A

901

kd

=

80

nM

-7.09691

BindingDB

IC50=300nM,EC50=79000nM,Kd=80nM

Q9GZT9

EGL NINE HOMOLOG 1

O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O

279.659

0.0735

102.35

3

19

2

5

0.774373

2y34

2.01

2,010

UN9

A

602

kd

=

80

nM

-7.09691

BindingDB

IC50=300nM,EC50=79000nM,Kd=80nM

Q9GZT9

EGL NINE HOMOLOG 1

O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O

279.659

0.0735

102.35

3

19

2

5

0.774373

2y34

2.01

2,010

UN9

A

601

kd

=

80

nM

-7.09691

BindingDB

IC50=300nM,EC50=79000nM,Kd=80nM

Q9GZT9

EGL NINE HOMOLOG 1

O=C([O-])CNC(=O)c1nc(Cl)c2ccccc2c1O

279.659

0.0735

102.35

3

19

2

5

0.774373

2y3f

1.493

2,011

BTN

A

1136

kd

=

1

nM

-9

BindingDB

Kd=1.000000nM

P22629

STREPTAVIDIN

O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

243.308

-0.5379

81.26

5

16

2

4

0.501852

2y54

3.65

2,011

V63

D

301

ki

=

5,011.87

nM

-5.3

BindingDB

Ki=5011.87nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[NH2+]2)c1ccccc1

232.303

1.1002

42.91

2

17

1

2

0.775913

2y54

3.65

2,011

V63

B

301

ki

=

5,011.87

nM

-5.3

BindingDB

Ki=5011.87nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[NH2+]2)c1ccccc1

232.303

1.1002

42.91

2

17

1

2

0.775913

2y54

3.65

2,011

V63

C

301

ki

=

5,011.87

nM

-5.3

BindingDB

Ki=5011.87nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[NH2+]2)c1ccccc1

232.303

1.1002

42.91

2

17

1

2

0.775913

2y54

3.65

2,011

V63

E

301

ki

=

5,011.87

nM

-5.3

BindingDB

Ki=5011.87nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[NH2+]2)c1ccccc1

232.303

1.1002

42.91

2

17

1

2

0.775913

2y54

3.65

2,011

V63

A

301

ki

=

5,011.87

nM

-5.3

BindingDB

Ki=5011.87nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[NH2+]2)c1ccccc1

232.303

1.1002

42.91

2

17

1

2

0.775913

2y56

3.59

2,011

V11

C

301

ki

=

100

nM

-7

BindingDB

Ki=100nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C[C@H](O)c1ccccc1)c1ccccc1

352.454

2.1553

50.97

5

26

2

3

0.811051

2y56

3.59

2,011

V11

B

301

ki

=

100

nM

-7

BindingDB

Ki=100nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C[C@H](O)c1ccccc1)c1ccccc1

352.454

2.1553

50.97

5

26

2

3

0.811051

2y56

3.59

2,011

V11

D

301

ki

=

100

nM

-7

BindingDB

Ki=100nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C[C@H](O)c1ccccc1)c1ccccc1

352.454

2.1553

50.97

5

26

2

3

0.811051

2y56

3.59

2,011

V11

E

301

ki

=

100

nM

-7

BindingDB

Ki=100nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C[C@H](O)c1ccccc1)c1ccccc1

352.454

2.1553

50.97

5

26

2

3

0.811051

2y56

3.59

2,011

V11

A

301

ki

=

100

nM

-7

BindingDB

Ki=100nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2C[C@H](O)c1ccccc1)c1ccccc1

352.454

2.1553

50.97

5

26

2

3

0.811051

2y57

3.3

2,011

V37

A

301

ki

=

31.62

nM

-7.500038

BindingDB

Ki=31.62nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCc1ccccc1)c1ccccc1

336.455

2.6644

30.74

5

25

1

2

0.851228

2y57

3.3

2,011

V37

B

301

ki

=

31.62

nM

-7.500038

BindingDB

Ki=31.62nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCc1ccccc1)c1ccccc1

336.455

2.6644

30.74

5

25

1

2

0.851228

2y57

3.3

2,011

V37

C

301

ki

=

31.62

nM

-7.500038

BindingDB

Ki=31.62nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCc1ccccc1)c1ccccc1

336.455

2.6644

30.74

5

25

1

2

0.851228

2y57

3.3

2,011

V37

D

301

ki

=

31.62

nM

-7.500038

BindingDB

Ki=31.62nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCc1ccccc1)c1ccccc1

336.455

2.6644

30.74

5

25

1

2

0.851228

2y57

3.3

2,011

V37

E

301

ki

=

31.62

nM

-7.500038

BindingDB

Ki=31.62nM

Q8WSF8,Q8WSF8

SOLUBLE ACETYLCHOLINE RECEPTOR,SOLUBLE ACETYLCHOLINE RECEPTOR

O=C(O[C@H]1C[C@H]2CC[C@@H](C1)[N@@H+]2CCc1ccccc1)c1ccccc1

336.455

2.6644

30.74

5

25

1

2

0.851228

2y5a

1.25

2,011

3AP

A

1295

kd

=

0.055

mM

-4.259637

MOAD

Kd=0.055mM

P00431

CYTOCHROME C PEROXIDASE\, MITOCHONDRIAL

Nc1cccnc1

94.117

0.6638

38.91

0

7

1

2

0.512651

2y5f

1.29

2,011

XWG

A

1244

ki

=

2

nM

-8.69897

MOAD

Ki=2.0nM

P00742,P00742

ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN

O=C1[C@@H]2[C@H](C(=O)N1CCC[N+]1(CCO)CCCC1)[C@H](c1cc(-c3ccc(Cl)s3)on1)[N@H+]1CCC[C@@H]21

521.083

1.7527

88.08

8

35

2

6

0.408862

2y5g

1.29

2,011

FJD

A

1244

ki

=

146

nM

-6.835647

MOAD

Ki=146.0nM

P00742,P00742

ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN

C[N+](C)(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ncc(-c3ccc(Cl)s3)o1)[N@H+]1CCC[C@@H]21

465.019

1.856

67.85

6

31

1

5

0.523088

2y5h

1.33

2,011

Y5H

A

1244

ki

=

1,620

nM

-5.790485

MOAD

Ki=1620.0nM

P00742,P00742

ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN

C[N+](C)(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1coc(-c3ccc(Cl)s3)n1)[N@H+]1CCC[C@@H]21

465.019

1.856

67.85

6

31

1

5

0.523088

2y5k

2.1

2,011

YCU

D

1336

ic50

=

0.22

uM

-6.657577

MOAD

ic50=0.22uM

P09467,P09467

FRUCTOSE-1,6-BISPHOSPHATASE 1,FRUCTOSE-1,6-BISPHOSPHATASE 1

CNC(=O)Nc1cc(OC)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1

457.534

1.91072

147.75

8

30

4

8

0.473162

2y5k

2.1

2,011

YCU

C

1336

ic50

=

0.22

uM

-6.657577

MOAD

ic50=0.22uM

P09467,P09467

FRUCTOSE-1,6-BISPHOSPHATASE 1,FRUCTOSE-1,6-BISPHOSPHATASE 1

CNC(=O)Nc1cc(OC)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1

457.534

1.91072

147.75

8

30

4

8

0.473162

2y5k

2.1

2,011

YCU

B

1336

ic50

=

0.22

uM

-6.657577

MOAD

ic50=0.22uM

P09467,P09467

FRUCTOSE-1,6-BISPHOSPHATASE 1,FRUCTOSE-1,6-BISPHOSPHATASE 1

CNC(=O)Nc1cc(OC)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1

457.534

1.91072

147.75

8

30

4

8

0.473162

2y5k

2.1

2,011

YCU

A

1336

ic50

=

0.22

uM

-6.657577

MOAD

ic50=0.22uM

P09467,P09467

FRUCTOSE-1,6-BISPHOSPHATASE 1,FRUCTOSE-1,6-BISPHOSPHATASE 1

CNC(=O)Nc1cc(OC)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1

457.534

1.91072

147.75

8

30

4

8

0.473162

2y5l

2.2

2,011

RO8

A

1000

ic50

=

0.33

uM

-6.481486

MOAD

ic50=0.33uM

P09467,P09467

FRUCTOSE-1,6-BISPHOSPHATASE 1,FRUCTOSE-1,6-BISPHOSPHATASE 1

O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1

396.675

3.0694

88.16

3

20

2

5

0.834318

2y5l

2.2

2,011

RO8

B

1000

ic50

=

0.33

uM

-6.481486

MOAD

ic50=0.33uM

P09467,P09467

FRUCTOSE-1,6-BISPHOSPHATASE 1,FRUCTOSE-1,6-BISPHOSPHATASE 1

O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1

396.675

3.0694

88.16

3

20

2

5

0.834318

2y5l

2.2

2,011

RO8

C

1000

ic50

=

0.33

uM

-6.481486

MOAD

ic50=0.33uM

P09467,P09467

FRUCTOSE-1,6-BISPHOSPHATASE 1,FRUCTOSE-1,6-BISPHOSPHATASE 1

O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1

396.675

3.0694

88.16

3

20

2

5

0.834318

2y5l

2.2

2,011

RO8

D

1000

ic50

=

0.33

uM

-6.481486

MOAD

ic50=0.33uM

P09467,P09467

FRUCTOSE-1,6-BISPHOSPHATASE 1,FRUCTOSE-1,6-BISPHOSPHATASE 1

O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1

396.675

3.0694

88.16

3

20

2

5

0.834318

2y5l

2.2

2,011

RO8

E

1000

ic50

=

0.33

uM

-6.481486

MOAD

ic50=0.33uM

P09467,P09467

FRUCTOSE-1,6-BISPHOSPHATASE 1,FRUCTOSE-1,6-BISPHOSPHATASE 1

O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1

396.675

3.0694

88.16

3

20

2

5

0.834318

2y5l

2.2

2,011

RO8

F

1000

ic50

=

0.33

uM

-6.481486

MOAD

ic50=0.33uM

P09467,P09467

FRUCTOSE-1,6-BISPHOSPHATASE 1,FRUCTOSE-1,6-BISPHOSPHATASE 1

O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1

396.675

3.0694

88.16

3

20

2

5

0.834318

2y5l

2.2

2,011

RO8

G

1000

ic50

=

0.33

uM

-6.481486

MOAD

ic50=0.33uM

P09467,P09467

FRUCTOSE-1,6-BISPHOSPHATASE 1,FRUCTOSE-1,6-BISPHOSPHATASE 1

O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1

396.675

3.0694

88.16

3

20

2

5

0.834318

2y5l

2.2

2,011

RO8

H

1000

ic50

=

0.33

uM

-6.481486

MOAD

ic50=0.33uM

P09467,P09467

FRUCTOSE-1,6-BISPHOSPHATASE 1,FRUCTOSE-1,6-BISPHOSPHATASE 1

O=C(Nc1ncc(Br)s1)NS(=O)(=O)c1cccc(Cl)c1

396.675

3.0694

88.16

3

20

2

5

0.834318

2y67

1.85

2,011

N21

A

500

ic50

=

292

uM

-3.534617

MOAD

ic50=292.0uM

P14900

UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE

O=C([O-])CC[C@@H](NS(=O)(=O)c1ccc(COc2ccc(/C=C3\SC(=O)NC3=O)cc2)cc1)C(=O)[O-]

518.525

-0.4836

181.83

11

35

2

10

0.36848

2y68

1.49

2,011

T04

A

500

ic50

=

253

uM

-3.596879

MOAD

ic50=253.0uM

P14900

UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE

O=C([O-])CC[C@@H](NC(=O)c1cc(CNc2ccc(/C=C3\SC(=S)NC3=O)cc2)ccc1F)C(=O)[O-]

515.544

0.305

150.49

10

35

3

9

0.299906

2y6c

1.7

2,011

TQI

A

1269

ic50

=

0.0001

M

-4

MOAD

ic50=0.0001M

P09237

MATRILYSIN

O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1

445.826

2.4796

102.09

6

29

2

4

0.608155

2y6d

1.6

2,011

TQJ

A

1271

ki

=

79

nM

-7.102373

BindingDB

Ki=79nM

P09237

MATRILYSIN

O=CN(O)[C@@H](CCCc1ncccn1)CS(=O)(=O)N1CCN(c2ccc(Br)cn2)CC1

513.418

1.325

119.83

10

31

1

8

0.287181

2y6o

1.543

2,011

1N1

A

1892

ic50

=

25

nM

-7.60206

MOAD

ic50=25.0nM

Q03137

EPHRIN TYPE-A RECEPTOR 4

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

2y71

1.5

2,011

CB6

A

1144

ki

=

42.5

nM

-7.371611

MOAD

Ki=42.5nM

P9WPX7

3-DEHYDROQUINATE DEHYDRATASE

Cc1ccc2sc(COC3=C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]3O)cc2c1

349.384

0.21672

110.05

4

24

3

7

0.728184

2y76

2.5

2,011

CB7

A

1144

ki

=

440

nM

-6.356547

MOAD

Ki=440.0nM

P9WPX7

3-DEHYDROQUINATE DEHYDRATASE

O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2ccc3sccc3c2)=C1Cc1ccc2sccc2c1

481.571

2.7359

110.05

6

33

3

8

0.390706

2y77

1.5

2,011

CB8

A

1144

ki

=

250

nM

-6.60206

MOAD

Ki=250.0nM

P9WPX7

3-DEHYDROQUINATE DEHYDRATASE

O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccccc3s2)=C1Cc1cccs1

431.511

1.5827

110.05

6

29

3

8

0.546727

2y7j

2.5

2,011

B49

A

1294

kd

=

5.9

nM

-8.229148

BindingDB

Kd=5.9nM

P15735

PHOSPHORYLASE B KINASE GAMMA CATALYTIC CHAIN, TESTIS/LIVER ISOFORM

CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C

399.49

1.91784

78.43

7

29

4

2

0.537026

2y7j

2.5

2,011

B49

B

1294

kd

=

5.9

nM

-8.229148

BindingDB

Kd=5.9nM

P15735,P15735

PHOSPHORYLASE B KINASE GAMMA CATALYTIC CHAIN, TESTIS/LIVER ISOFORM,PHOSPHORYLASE B KINASE GAMMA CATALYTIC CHAIN, TESTIS/LIVER ISOFORM

CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C

399.49

1.91784

78.43

7

29

4

2

0.537026

2y7j

2.5

2,011

B49

C

1294

kd

=

5.9

nM

-8.229148

BindingDB

Kd=5.9nM

P15735,P15735

PHOSPHORYLASE B KINASE GAMMA CATALYTIC CHAIN, TESTIS/LIVER ISOFORM,PHOSPHORYLASE B KINASE GAMMA CATALYTIC CHAIN, TESTIS/LIVER ISOFORM

CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C

399.49

1.91784

78.43

7

29

4

2

0.537026

2y7j

2.5

2,011

B49

D

1294

kd

=

5.9

nM

-8.229148

BindingDB

Kd=5.9nM

P15735,P15735

PHOSPHORYLASE B KINASE GAMMA CATALYTIC CHAIN, TESTIS/LIVER ISOFORM,PHOSPHORYLASE B KINASE GAMMA CATALYTIC CHAIN, TESTIS/LIVER ISOFORM

CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C

399.49

1.91784

78.43

7

29

4

2

0.537026

2y7k

1.95

2,011

SAL

A

1302

kd

=

11.8

uM

-4.928118

MOAD

Kd=11.8uM

Q7WT50

LYSR-TYPE REGULATORY PROTEIN

O=C([O-])c1ccccc1O

137.114

-0.2443

60.36

1

10

1

3

0.580454

2y7k

1.95

2,011

SAL

A

1303

kd

=

11.8

uM

-4.928118

MOAD

Kd=11.8uM

Q7WT50

LYSR-TYPE REGULATORY PROTEIN

O=C([O-])c1ccccc1O

137.114

-0.2443

60.36

1

10

1

3

0.580454

2y7k

1.95

2,011

SAL

B

1304

kd

=

11.8

uM

-4.928118

MOAD

Kd=11.8uM

Q7WT50

LYSR-TYPE REGULATORY PROTEIN

O=C([O-])c1ccccc1O

137.114

-0.2443

60.36

1

10

1

3

0.580454

2y7k

1.95

2,011

SAL

B

1305

kd

=

11.8

uM

-4.928118

MOAD

Kd=11.8uM

Q7WT50,Q7WT50

LYSR-TYPE REGULATORY PROTEIN,LYSR-TYPE REGULATORY PROTEIN

O=C([O-])c1ccccc1O

137.114

-0.2443

60.36

1

10

1

3

0.580454

2y7k

1.95

2,011

SAL

C

1302

kd

=

11.8

uM

-4.928118

MOAD

Kd=11.8uM

Q7WT50,Q7WT50

LYSR-TYPE REGULATORY PROTEIN,LYSR-TYPE REGULATORY PROTEIN

O=C([O-])c1ccccc1O

137.114

-0.2443

60.36

1

10

1

3

0.580454

2y7k

1.95

2,011

SAL

D

1300

kd

=

11.8

uM

-4.928118

MOAD

Kd=11.8uM

Q7WT50,Q7WT50

LYSR-TYPE REGULATORY PROTEIN,LYSR-TYPE REGULATORY PROTEIN

O=C([O-])c1ccccc1O

137.114

-0.2443

60.36

1

10

1

3

0.580454

2y7p

1.85

2,011

SAL

A

1000

kd

=

11.8

uM

-4.928118

MOAD

Kd=11.8uM

Q7WT50

LYSR-TYPE REGULATORY PROTEIN

O=C([O-])c1ccccc1O

137.114

-0.2443

60.36

1

10

1

3

0.580454

2y7p

1.85

2,011

SAL

A

1001

kd

=

11.8

uM

-4.928118

MOAD

Kd=11.8uM

Q7WT50

LYSR-TYPE REGULATORY PROTEIN

O=C([O-])c1ccccc1O

137.114

-0.2443

60.36

1

10

1

3

0.580454

2y7x

1.9

2,011

MZA

A

1246

ki

=

1.3

nM

-8.886057

MOAD

Ki=1.3nM

P00742,P00742

ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN

O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1F)CC[NH2+]C2

474.965

2.3356

83.09

4

32

2

3

0.60853

2y7z

1.84

2,011

C0Z

A

1245

ki

=

2

nM

-8.69897

MOAD

Ki=2.0nM

P00742,P00742

ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN

C[NH+](C)[C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21

485.029

2.7088

70.92

5

33

2

3

0.584669

2y80

1.9

2,011

439

A

1245

ki

=

9

nM

-8.045757

MOAD

Ki=9.0nM

P00742,P00742

ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN

C[NH+](C)[C@@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21

485.029

2.7088

70.92

5

33

2

3

0.584669

2y81

1.7

2,011

931

A

1244

ki

=

2

nM

-8.69897

MOAD

Ki=2.0nM

P00742,P00742

ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN

O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc([C@H]2CCC[NH2+]2)cc1F

488.992

3.1144

83.09

5

33

2

3

0.578569

2y82

2.2

2,011

930

A

1245

ki

=

4

nM

-8.39794

MOAD

Ki=4.0nM

P00742,P00742

ACTIVATED FACTOR XA HEAVY CHAIN,FACTOR X LIGHT CHAIN

O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc([C@@H]2CCC[NH2+]2)cc1F

488.992

3.1144

83.09

5

33

2

3

0.578569

2y8c

2.1

2,012

DUQ

A

400

ki

=

0.4

uM

-6.39794

MOAD

Ki=0.4uM

Q8II92,Q8II92

DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE,DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE

O=C(NCCO)[C@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O

513.594

2.6601

113.42

12

38

3

6

0.252222

2y8c

2.1

2,012

DUQ

B

400

ki

=

0.4

uM

-6.39794

MOAD

Ki=0.4uM

Q8II92,Q8II92

DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE,DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE

O=C(NCCO)[C@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O

513.594

2.6601

113.42

12

38

3

6

0.252222

2y8c

2.1

2,012

DUQ

C

400

ki

=

0.4

uM

-6.39794

MOAD

Ki=0.4uM

Q8II92,Q8II92

DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE,DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDOHYDROLASE

O=C(NCCO)[C@H](CCOC(c1ccccc1)(c1ccccc1)c1ccccc1)Cn1ccc(=O)[nH]c1=O

513.594

2.6601

113.42

12

38

3

6

0.252222

2ya6

2.0

2,011

DAN

A

1777

ki

=

2

uM

-5.69897

MOAD

Ki=2.0uM

P62575

NEURAMINIDASE A

CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O

290.248

-4.4013

159.38

5

20

5

8

0.3391

2ya6

2.0

2,011

DAN

B

1777

ki

=

2

uM

-5.69897

MOAD

Ki=2.0uM

P62575

NEURAMINIDASE A

CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O

290.248

-4.4013

159.38

5

20

5

8

0.3391

2ya7

1.89

2,011

ZMR

A

1776

ki

=

0.72

mM

-3.142668

MOAD

Ki=0.72mM

P62575

NEURAMINIDASE A

CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+]

332.313

-6.7302

202.79

6

23

7

0.18204

2ya7

1.89

2,011

ZMR

B

1776

ki

=

0.72

mM

-3.142668

MOAD

Ki=0.72mM

P62575

NEURAMINIDASE A

CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+]

332.313

-6.7302

202.79

6

23

7

0.18204

2ya7

1.89

2,011

ZMR

C

1776

ki

=

0.72

mM

-3.142668

MOAD

Ki=0.72mM

P62575

NEURAMINIDASE A

CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+]

332.313

-6.7302

202.79

6

23

7

0.18204

2ya7

1.89

2,011

ZMR

D

1776

ki

=

0.72

mM

-3.142668

MOAD

Ki=0.72mM

P62575

NEURAMINIDASE A

CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(N)=[NH2+]

332.313

-6.7302

202.79

6

23

7

0.18204

2ya8

1.75

2,011

G39

A

1777

ki

=

1.77

uM

-5.752027

MOAD

Ki=1.77uM

P62575

NEURAMINIDASE A

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

2ya8

1.75

2,011

G39

B

1777

ki

=

1.77

uM

-5.752027

MOAD

Ki=1.77uM

P62575

NEURAMINIDASE A

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

2yac

2.2

2,011

937

A

501

ic50

=

0.002

uM

-8.69897

MOAD

ic50=0.002uM

P53350

SERINE/THREONINE-PROTEIN KINASE PLK1

C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1

533.535

0.5068

135.86

7

38

4

9

0.345093

2yay

1.86

2,011

DUP

A

1265

kd

=

0.8

uM

-6.09691

MOAD

Kd=0.8uM

O15826

DUTPASE

O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1

463.125

-4.4267

258.26

8

28

3

14

0.307472

2yaz

2.4

2,011

UMP

B

1265

kd

=

7.3

uM

-5.136677

MOAD

Kd=7.3uM

O15826,O15826

DUTPASE,DUTPASE

O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1

306.167

-2.9697

156.74

4

20

2

9

0.558115

2yaz

2.4

2,011

UMP

A

1265

kd

=

7.3

uM

-5.136677

MOAD

Kd=7.3uM

O15826,O15826

DUTPASE,DUTPASE

O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1

306.167

-2.9697

156.74

4

20

2

9

0.558115

2yaz

2.4

2,011

UMP

D

1265

kd

=

7.3

uM

-5.136677

MOAD

Kd=7.3uM

O15826,O15826

DUTPASE,DUTPASE

O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1

306.167

-2.9697

156.74

4

20

2

9

0.558115

2yaz

2.4

2,011

UMP

E

1266

kd

=

7.3

uM

-5.136677

MOAD

Kd=7.3uM

O15826,O15826

DUTPASE,DUTPASE

O=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1

306.167

-2.9697

156.74

4

20

2

9

0.558115

2yb0

2.28

2,011

DUR

D

1266

kd

=

140

uM

-3.853872

MOAD

Kd=140.0uM

O15826,O15826

DUTPASE,DUTPASE

O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1

228.204

-1.8227

104.55

2

16

3

6

0.552383

2yb0

2.28

2,011

DUR

B

1266

kd

=

140

uM

-3.853872

MOAD

Kd=140.0uM

O15826,O15826

DUTPASE,DUTPASE

O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1

228.204

-1.8227

104.55

2

16

3

6

0.552383

2yb0

2.28

2,011

DUR

A

1266

kd

=

140

uM

-3.853872

MOAD

Kd=140.0uM

O15826,O15826

DUTPASE,DUTPASE

O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1

228.204

-1.8227

104.55

2

16

3

6

0.552383