StructureCloud/HiQBind · Data Studio · Datasets at Hugging Face

6auw

1.7

2,018

W80

A

803

ki

=

57

nM

-7.244125

MOAD

Ki=57.0nM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]Cc1ccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)cc1

333.459

2.51262

68.41

6

25

2

3

0.728165

6auw

1.7

2,018

W80

B

803

ki

=

57

nM

-7.244125

MOAD

Ki=57.0nM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]Cc1ccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)cc1

333.459

2.51262

68.41

6

25

2

3

0.728165

6aux

1.9

2,018

W82

A

803

ki

=

44

nM

-7.356547

MOAD

Ki=44.0nM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]Cc1cccc(-c2cc(F)cc(CCc3cc(C)cc(N)n3)c2)c1

350.461

3.25672

55.52

6

26

2

0.716894

6aux

1.9

2,018

W82

B

803

ki

=

44

nM

-7.356547

MOAD

Ki=44.0nM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]Cc1cccc(-c2cc(F)cc(CCc3cc(C)cc(N)n3)c2)c1

350.461

3.25672

55.52

6

26

2

0.716894

6auy

1.92

2,018

BYJ

A

804

ki

=

55

nM

-7.259637

MOAD

Ki=55.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]CCCc1cccc(CCc2cc(C)cc(N)n2)c1

284.427

1.88322

55.52

7

21

2

0.762846

6auy

1.92

2,018

BYJ

B

803

ki

=

55

nM

-7.259637

MOAD

Ki=55.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]CCCc1cccc(CCc2cc(C)cc(N)n2)c1

284.427

1.88322

55.52

7

21

2

0.762846

6auz

2.0

2,018

W68

A

803

ki

=

65

nM

-7.187087

MOAD

Ki=65.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1

302.417

2.02232

55.52

7

22

2

0.76892

6auz

2.0

2,018

W68

B

803

ki

=

65

nM

-7.187087

MOAD

Ki=65.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1

302.417

2.02232

55.52

7

22

2

0.76892

6av0

1.996

2,018

BYV

A

804

ki

=

516

nM

-6.28735

MOAD

Ki=516.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]CCCc1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1

309.437

1.7549

79.31

7

23

2

3

0.76484

6av0

1.996

2,018

BYV

B

801

ki

=

516

nM

-6.28735

MOAD

Ki=516.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]CCCc1cc(C#N)cc(CCc2cc(C)cc(N)n2)c1

309.437

1.7549

79.31

7

23

2

3

0.76484

6av1

2.45

2,018

W69

A

803

ki

=

30

nM

-7.522879

MOAD

Ki=30.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

Cc1cc(N)nc(CCc2cc(F)cc(CCC[NH+](C)C)c2)c1

316.444

1.97362

43.35

7

23

2

0.820116

6av1

2.45

2,018

W69

B

803

ki

=

30

nM

-7.522879

MOAD

Ki=30.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

Cc1cc(N)nc(CCc2cc(F)cc(CCC[NH+](C)C)c2)c1

316.444

1.97362

43.35

7

23

2

0.820116

6av3

1.95

2,018

W79

A

803

ki

=

82

nM

-7.086186

MOAD

Ki=82.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]Cc1cccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)c1

333.459

2.51262

68.41

6

25

2

3

0.728165

6av3

1.95

2,018

W79

B

803

ki

=

82

nM

-7.086186

MOAD

Ki=82.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]Cc1cccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)c1

333.459

2.51262

68.41

6

25

2

3

0.728165

6av4

1.867

2,018

W80

A

803

ki

=

100

nM

-7

MOAD

Ki=100.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]Cc1ccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)cc1

333.459

2.51262

68.41

6

25

2

3

0.728165

6av4

1.867

2,018

W80

B

803

ki

=

100

nM

-7

MOAD

Ki=100.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]Cc1ccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)cc1

333.459

2.51262

68.41

6

25

2

3

0.728165

6av5

1.9

2,018

W82

A

803

ki

=

83

nM

-7.080922

MOAD

Ki=83.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]Cc1cccc(-c2cc(F)cc(CCc3cc(C)cc(N)n3)c2)c1

350.461

3.25672

55.52

6

26

2

0.716894

6av5

1.9

2,018

W82

B

804

ki

=

83

nM

-7.080922

MOAD

Ki=83.0nM

P29475,P29475

Nitric oxide synthase, brain,Nitric oxide synthase, brain

C[NH2+]Cc1cccc(-c2cc(F)cc(CCc3cc(C)cc(N)n3)c2)c1

350.461

3.25672

55.52

6

26

2

0.716894

6av6

2.08

2,018

W68

A

502

ki

=

39,505

nM

-4.403348

MOAD

Ki=39505.0nM

P29474,P29474

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

C[NH2+]CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1

302.417

2.02232

55.52

7

22

2

0.76892

6av6

2.08

2,018

W68

B

504

ki

=

39,505

nM

-4.403348

MOAD

Ki=39505.0nM

P29474,P29474

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

C[NH2+]CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1

302.417

2.02232

55.52

7

22

2

0.76892

6av6

2.08

2,018

W68

C

503

ki

=

39,505

nM

-4.403348

MOAD

Ki=39505.0nM

P29474,P29474

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

C[NH2+]CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1

302.417

2.02232

55.52

7

22

2

0.76892

6av6

2.08

2,018

W68

D

503

ki

=

39,505

nM

-4.403348

MOAD

Ki=39505.0nM

P29474,P29474

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

C[NH2+]CCCc1cc(F)cc(CCc2cc(C)cc(N)n2)c1

302.417

2.02232

55.52

7

22

2

0.76892

6av7

1.916

2,018

W69

A

503

ki

=

83,976

nM

-4.075845

MOAD

Ki=83976.0nM

P29474,P29474

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(CCc2cc(F)cc(CCC[NH+](C)C)c2)c1

316.444

1.97362

43.35

7

23

2

0.820116

6av7

1.916

2,018

W69

B

503

ki

=

83,976

nM

-4.075845

MOAD

Ki=83976.0nM

P29474,P29474

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(CCc2cc(F)cc(CCC[NH+](C)C)c2)c1

316.444

1.97362

43.35

7

23

2

0.820116

6av7

1.916

2,018

W69

C

503

ki

=

83,976

nM

-4.075845

MOAD

Ki=83976.0nM

P29474,P29474

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(CCc2cc(F)cc(CCC[NH+](C)C)c2)c1

316.444

1.97362

43.35

7

23

2

0.820116

6av7

1.916

2,018

W69

D

503

ki

=

83,976

nM

-4.075845

MOAD

Ki=83976.0nM

P29474,P29474

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(CCc2cc(F)cc(CCC[NH+](C)C)c2)c1

316.444

1.97362

43.35

7

23

2

0.820116

6awn

3.62

2,017

8PR

A

705

kd

=

0.13

nM

-9.886057

BindingDB

Ki=0.42nM,Kd=0.130000nM,IC50=0.200000nM

P31645

Sodium-dependent serotonin transporter

Fc1ccc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)cc1

330.379

2.3003

44.3

4

24

1

3

0.935494

6awo

3.534

2,017

SRE

A

701

kd

=

0.29

nM

-9.537602

BindingDB

IC50=3nM,Kd=0.290000nM,Ki=0.9nM

P31645

Sodium-dependent serotonin transporter

C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21

307.244

4.1534

16.61

2

20

1

0

0.858013

6awp

3.8

2,017

FVX

A

701

ki

=

14

nM

-7.853872

BindingDB

Ki=14nM

P31645

Sodium-dependent serotonin transporter

COCCCC/C(=N\OCC[NH3+])c1ccc(C(F)(F)F)cc1

319.347

2.4847

58.46

9

22

1

3

0.431771

6awq

4.046

2,017

SRE

A

701

kd

=

0.29

nM

-9.537602

BindingDB

IC50=3nM,Kd=0.290000nM,Ki=0.9nM

P31645

Sodium-dependent serotonin transporter

C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21

307.244

4.1534

16.61

2

20

1

0

0.858013

6axb

1.8

2,018

C0V

A

802

ic50

=

0.5

uM

-6.30103

MOAD

ic50=0.5uM

P9WK17

Malate synthase G

O=C([O-])C(O)=CC(=O)c1ccc2ccccc2c1

241.222

1.2143

77.43

3

18

1

4

0.497516

6axq

1.3

2,018

C2Y

A

1203

ic50

=

99,000

nM

-4.004365

MOAD

ic50=99000.0nM

Q92793

CREB-binding protein

COC(=O)c1c[nH]c2ccccc12

175.187

1.9545

42.09

1

13

1

2

0.672911

6axq

1.3

2,018

C2Y

B

1202

ic50

=

99,000

nM

-4.004365

MOAD

ic50=99000.0nM

Q92793

CREB-binding protein

COC(=O)c1c[nH]c2ccccc12

175.187

1.9545

42.09

1

13

1

2

0.672911

6axq

1.3

2,018

C2Y

C

1203

ic50

=

99,000

nM

-4.004365

MOAD

ic50=99000.0nM

Q92793

CREB-binding protein

COC(=O)c1c[nH]c2ccccc12

175.187

1.9545

42.09

1

13

1

2

0.672911

6axq

1.3

2,018

C2Y

D

1202

ic50

=

99,000

nM

-4.004365

MOAD

ic50=99000.0nM

Q92793

CREB-binding protein

COC(=O)c1c[nH]c2ccccc12

175.187

1.9545

42.09

1

13

1

2

0.672911

6ay3

1.391

2,018

C3J

A

1201

ic50

=

9.5

nM

-8.022276

MOAD

ic50=9.5nM

Q92793,Q92793

CREB-binding protein,CREB-binding protein

CNC(=O)c1c[nH]c2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12

435.478

4.9499

65.95

4

32

2

4

0.476742

6ay3

1.391

2,018

C3J

B

1201

ic50

=

9.5

nM

-8.022276

MOAD

ic50=9.5nM

Q92793

CREB-binding protein

CNC(=O)c1c[nH]c2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc12

435.478

4.9499

65.95

4

32

2

4

0.476742

6ay5

1.44

2,018

C3V

A

1201

ic50

=

69

nM

-7.161151

MOAD

ic50=69.0nM

Q92793

CREB-binding protein

Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4sc(=O)n(C)c4c2)CCC3)cn1

426.492

5.0224

43.06

3

30

0

6

0.461913

6ayi

2.09

2,017

C3G

A

201

kd

=

0.21

uM

-6.677781

MOAD

Kd=0.21uM

P0ACT6,P0ACT6

HTH-type transcriptional regulator UidR,HTH-type transcriptional regulator UidR

O=C([O-])[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O

314.226

-2.4689

162.42

4

22

3

9

0.403435

6ayi

2.09

2,017

C3G

B

201

kd

=

0.21

uM

-6.677781

MOAD

Kd=0.21uM

P0ACT6,P0ACT6,P0ACT6

HTH-type transcriptional regulator UidR,HTH-type transcriptional regulator UidR,HTH-type transcriptional regulator UidR

O=C([O-])[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O

314.226

-2.4689

162.42

4

22

3

9

0.403435

6ayi

2.09

2,017

C3G

C

201

kd

=

0.21

uM

-6.677781

MOAD

Kd=0.21uM

P0ACT6,P0ACT6

HTH-type transcriptional regulator UidR,HTH-type transcriptional regulator UidR

O=C([O-])[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O

314.226

-2.4689

162.42

4

22

3

9

0.403435

6ayi

2.09

2,017

C3G

D

201

kd

=

0.21

uM

-6.677781

MOAD

Kd=0.21uM

P0ACT6,P0ACT6,P0ACT6

HTH-type transcriptional regulator UidR,HTH-type transcriptional regulator UidR,HTH-type transcriptional regulator UidR

O=C([O-])[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O

314.226

-2.4689

162.42

4

22

3

9

0.403435

6ayo

1.67

2,018

C1Y

A

301

ki

=

5.1

nM

-8.29243

MOAD

Ki=5.1nM

Q0PC20,Q0PC20

5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

CCC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

276.364

-0.2842

92.26

4

20

4

0.617638

6ayo

1.67

2,018

C1Y

B

301

ki

=

5.1

nM

-8.29243

MOAD

Ki=5.1nM

Q0PC20,Q0PC20

5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

CCC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

276.364

-0.2842

92.26

4

20

4

0.617638

6ayq

1.42

2,018

TDI

A

301

ki

=

6.5

nM

-8.187087

MOAD

Ki=6.5nM

Q0PC20,Q0PC20

5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

CSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

294.404

-0.7213

92.26

4

20

4

5

0.59713

6ayq

1.42

2,018

TDI

B

301

ki

=

6.5

nM

-8.187087

MOAD

Ki=6.5nM

Q0PC20,Q0PC20

5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

CSC[C@H]1C[N@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

294.404

-0.7213

92.26

4

20

4

5

0.59713

6ayr

1.95

2,018

BIG

A

301

ki

=

4.1

nM

-8.387216

MOAD

Ki=4.1nM

Q0PC20,Q0PC20,Q0PC20

5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

336.485

0.449

92.26

7

23

4

5

0.551106

6ayr

1.95

2,018

BIG

B

301

ki

=

4.1

nM

-8.387216

MOAD

Ki=4.1nM

Q0PC20,Q0PC20

5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

336.485

0.449

92.26

7

23

4

5

0.551106

6ayr

1.95

2,018

BIG

C

301

ki

=

4.1

nM

-8.387216

MOAD

Ki=4.1nM

Q0PC20,Q0PC20,Q0PC20

5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

336.485

0.449

92.26

7

23

4

5

0.551106

6ayr

1.95

2,018

BIG

D

301

ki

=

4.1

nM

-8.387216

MOAD

Ki=4.1nM

Q0PC20,Q0PC20

5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase,5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

336.485

0.449

92.26

7

23

4

5

0.551106

6ayw

2.05

2,017

C2V

A

401

ic50

=

37

nM

-7.431798

BindingDB

IC50=37nM

Q13557,Q13557

Calcium/calmodulin-dependent protein kinase type II subunit delta,Calcium/calmodulin-dependent protein kinase type II subunit delta

C[NH+](C)CCNC(=O)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1

392.508

1.9991

63.73

6

28

2

5

0.527582

6ayw

2.05

2,017

C2V

B

402

ic50

=

37

nM

-7.431798

BindingDB

IC50=37nM

Q13557

Calcium/calmodulin-dependent protein kinase type II subunit delta

C[NH+](C)CCNC(=O)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1

392.508

1.9991

63.73

6

28

2

5

0.527582

6azj

2.53

2,018

C5V

A

501

ic50

<=

1

nM

-9

BindingDB

IC50=<1.000000nM

P43490,P43490

Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase

O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@H]1C[C@@H]1c1cccnc1

397.434

3.62

79.37

5

30

1

4

0.667157

6azj

2.53

2,018

C5V

B

501

ic50

<=

1

nM

-9

BindingDB

IC50=<1.000000nM

P43490,P43490

Nicotinamide phosphoribosyltransferase,Nicotinamide phosphoribosyltransferase

O=C(Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1)[C@H]1C[C@@H]1c1cccnc1

397.434

3.62

79.37

5

30

1

4

0.667157

6b0c

NMR

2,018

TA1

D

502

ec50

=

520

nM

-6.283997

BindingDB

EC50=520nM

P02554

Tubulin beta chain

CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

853.918

3.7357

221.29

10

62

4

14

0.129786

6b0f

2.86

2,018

C6V

A

601

ic50

=

6

nM

-8.221849

BindingDB

IC50=6.0nM

P03372

Estrogen receptor

CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)[O-])cc1

469.46

6.0801

69.59

6

33

1

5

0.347633

6b0f

2.86

2,018

C6V

B

601

ic50

=

6

nM

-8.221849

BindingDB

IC50=6.0nM

P03372

Estrogen receptor

CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)[O-])cc1

469.46

6.0801

69.59

6

33

1

5

0.347633

6b0i

NMR

2,018

TA1

B

502

ec50

=

520

nM

-6.283997

BindingDB

EC50=520nM

P02554

Tubulin beta chain

CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

853.918

3.7357

221.29

10

62

4

14

0.129786

6b0l

NMR

2,018

TA1

B

502

ec50

=

520

nM

-6.283997

BindingDB

EC50=520nM

P02554

Tubulin beta chain

CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

853.918

3.7357

221.29

10

62

4

14

0.129786

6b0z

2.334

2,017

C81

A

502

ic50

=

0.018

uM

-7.744727

MOAD

ic50=0.018uM

O75874,O75874

Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic

Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1

490.461

5.11712

93.13

6

35

1

7

0.479776

6b0z

2.334

2,017

C81

A

504

ic50

=

0.018

uM

-7.744727

MOAD

ic50=0.018uM

O75874,O75874

Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic

Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1

490.461

5.11712

93.13

6

35

1

7

0.479776

6b0z

2.334

2,017

C81

B

502

ic50

=

0.018

uM

-7.744727

MOAD

ic50=0.018uM

O75874,O75874

Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic

Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1

490.461

5.11712

93.13

6

35

1

7

0.479776

6b0z

2.334

2,017

C81

C

502

ic50

=

0.018

uM

-7.744727

MOAD

ic50=0.018uM

O75874,O75874

Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic

Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1

490.461

5.11712

93.13

6

35

1

7

0.479776

6b0z

2.334

2,017

C81

D

502

ic50

=

0.018

uM

-7.744727

MOAD

ic50=0.018uM

O75874,O75874

Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic

Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1

490.461

5.11712

93.13

6

35

1

7

0.479776

6b0z

2.334

2,017

C81

D

504

ic50

=

0.018

uM

-7.744727

MOAD

ic50=0.018uM

O75874,O75874

Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic

Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1

490.461

5.11712

93.13

6

35

1

7

0.479776

6b16

2.285

2,017

C7Y

A

601

ki

=

32

nM

-7.49485

MOAD

Ki=32.0nM

Q13153,Q13153

Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1

C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2n1

360.425

3.8701

107.2

6

27

4

6

0.415714

6b16

2.285

2,017

C7Y

B

601

ki

=

32

nM

-7.49485

MOAD

Ki=32.0nM

Q13153,Q13153

Serine/threonine-protein kinase PAK 1,Serine/threonine-protein kinase PAK 1

C[C@H](Nc1nccc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc2[nH]ccc2n1

360.425

3.8701

107.2

6

27

4

6

0.415714

6b1c

2.163

2,018

C9J

A

202

kd

=

0.111

uM

-6.954677

MOAD

Kd=0.111uM

P14174,P14174

Macrophage migration inhibitory factor,Macrophage migration inhibitory factor

Cn1ccc2ccc(-c3cn(-c4ccc(O)c(F)c4)nn3)nc2c1=O

337.314

2.0259

85.83

2

25

1

7

0.604752

6b1c

2.163

2,018

C9J

B

201

kd

=

0.111

uM

-6.954677

MOAD

Kd=0.111uM

P14174,P14174

Macrophage migration inhibitory factor,Macrophage migration inhibitory factor

Cn1ccc2ccc(-c3cn(-c4ccc(O)c(F)c4)nn3)nc2c1=O

337.314

2.0259

85.83

2

25

1

7

0.604752

6b1k

1.17

2,018

C9G

A

201

kd

=

0.213

uM

-6.67162

MOAD

Kd=0.213uM

P14174,P14174

Macrophage migration inhibitory factor,Macrophage migration inhibitory factor

Cn1ccc2ccc(-c3cn(-c4ccc(O)cc4)nn3)nc2c1=O

319.324

1.8868

85.83

2

24

1

7

0.609568

6b1k

1.17

2,018

C9G

B

201

kd

=

0.213

uM

-6.67162

MOAD

Kd=0.213uM

P14174,P14174

Macrophage migration inhibitory factor,Macrophage migration inhibitory factor

Cn1ccc2ccc(-c3cn(-c4ccc(O)cc4)nn3)nc2c1=O

319.324

1.8868

85.83

2

24

1

7

0.609568

6b1k

1.17

2,018

C9G

C

201

kd

=

0.213

uM

-6.67162

MOAD

Kd=0.213uM

P14174,P14174

Macrophage migration inhibitory factor,Macrophage migration inhibitory factor

Cn1ccc2ccc(-c3cn(-c4ccc(O)cc4)nn3)nc2c1=O

319.324

1.8868

85.83

2

24

1

7

0.609568

6b2p

3.01

2,018

CJJ

A

301

ki

<=

1.3

nM

-8.886057

BindingDB

Ki=<1.3nM

P9WI81

Serine/threonine-protein kinase PknB

NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1

396.885

2.85

126.65

5

25

3

7

0.608116

6b2q

2.88

2,018

CJJ

A

301

ki

=

9

nM

-8.045757

BindingDB

Ki=9.0nM

P9WI83,P9WI83

Serine/threonine-protein kinase PknA,Serine/threonine-protein kinase PknA

NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1

396.885

2.85

126.65

5

25

3

7

0.608116

6b2q

2.88

2,018

CJJ

B

300

ki

=

9

nM

-8.045757

BindingDB

Ki=9.0nM

P9WI83,P9WI83

Serine/threonine-protein kinase PknA,Serine/threonine-protein kinase PknA

NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1

396.885

2.85

126.65

5

25

3

7

0.608116

6b2q

2.88

2,018

CJJ

C

300

ki

=

9

nM

-8.045757

BindingDB

Ki=9.0nM

P9WI83,P9WI83

Serine/threonine-protein kinase PknA,Serine/threonine-protein kinase PknA

NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1

396.885

2.85

126.65

5

25

3

7

0.608116

6b2q

2.88

2,018

CJJ

D

300

ki

=

9

nM

-8.045757

BindingDB

Ki=9.0nM

P9WI83,P9WI83

Serine/threonine-protein kinase PknA,Serine/threonine-protein kinase PknA

NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1

396.885

2.85

126.65

5

25

3

7

0.608116

6b31

3.18

2,018

CFJ

A

600

ic50

=

47

nM

-7.327902

BindingDB

IC50=47nM

P51449

Nuclear receptor ROR-gamma

CCn1c(=O)c2cc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc2n(CC)c1=O

495.967

3.72158

125.99

8

35

2

7

0.492161

6b31

3.18

2,018

CFJ

B

600

ic50

=

47

nM

-7.327902

BindingDB

IC50=47nM

P51449

Nuclear receptor ROR-gamma

CCn1c(=O)c2cc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc2n(CC)c1=O

495.967

3.72158

125.99

8

35

2

7

0.492161

6b3t

2.4

2,018

CJ7

A

502

ki

=

0.16

uM

-6.79588

MOAD

Ki=0.16uM

P9WFK7

N-acetyltransferase Eis

Cn1c2ccc(F)cc2c2nnc(SCC[NH+]3CCCCC3)nc21

346.455

1.8165

48.04

4

24

1

5

0.732294

6b3v

1.601

2,018

7DQ

A

505

kd

=

203

pM

-9.692504

MOAD

Kd=203.0pM

Q9H999

Pantothenate kinase 3

CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1

349.438

2.36298

73.12

4

26

0

5

0.847129

6b4d

1.196

2,018

53X

A

305

ki

=

0.78

uM

-6.107905

MOAD

Ki=0.78uM

P00918

Carbonic anhydrase 2

CCn1cc(-c2cc(C(=O)[O-])n(C)n2)c2ccccc21

268.296

1.4252

62.88

3

20

0

5

0.721462

6b4l

2.25

2,017

CJY

A

401

ki

=

0.34

uM

-6.468521

MOAD

Ki=0.34uM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12

344.39

3.6962

65.15

6

26

1

3

0.542527

6b4l

2.25

2,017

CJY

B

401

ki

=

0.34

uM

-6.468521

MOAD

Ki=0.34uM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

O=C([O-])c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12

344.39

3.6962

65.15

6

26

1

3

0.542527

6b4n

1.3

2,017

G53

A

201

ki

=

27.9

pM

-10.554396

MOAD

Ki=27.9pM

Q72498,Q72498

Protease,Protease

COC(=O)c1coc(-c2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@H]3CO[C@H]4OCC[C@H]43)cc2)n1

657.742

3.2347

166.73

13

46

2

11

0.259189

6b4u

1.95

2,017

CN7

A

401

ki

=

21

nM

-7.677781

MOAD

Ki=21.0nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)[O-])n(CC[NH+]3CCOCC3)c12

548.683

4.06012

67.96

10

41

1

5

0.267491

6b4w

2.9

2,017

CQ7

A

801

ic50

=

57

nM

-7.244125

BindingDB

IC50=57nM

P33981

Dual specificity protein kinase TTK

CNC(=O)c1ccc(Nc2nc(OC3CCCC3)c3c(-c4ccc5nc(C)oc5c4)c[nH]c3n2)c(OC)c1

512.57

5.50772

127.19

7

38

3

8

0.260581

6b59

1.638

2,018

CQS

A

302

ki

=

8.2

nM

-8.086186

MOAD

Ki=8.2nM

P00918

Carbonic anhydrase 2

Nc1ncnc2c1ncn2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

375.414

-0.5852

158.88

6

26

3

8

0.519208

6b5a

1.622

2,018

CQS

A

302

ki

=

8.2

nM

-8.086186

BindingDB

Ki=8.2nM

P00918

Carbonic anhydrase 2

Nc1ncnc2c1ncn2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1

375.414

-0.5852

158.88

6

26

3

8

0.519208

6b5g

2.2

2,018

CQY

A

602

kd

=

0.26

uM

-6.585027

MOAD

Kd=0.26uM

O94788,O94788,O94788

Retinal dehydrogenase 2,Retinal dehydrogenase 2,Retinal dehydrogenase 2

CCOc1ccsc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1

430.53

3.6176

79.16

6

30

0

7

0.514502

6b5g

2.2

2,018

CQY

B

602

kd

=

0.26

uM

-6.585027

MOAD

Kd=0.26uM

O94788,O94788,O94788

Retinal dehydrogenase 2,Retinal dehydrogenase 2,Retinal dehydrogenase 2

CCOc1ccsc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1

430.53

3.6176

79.16

6

30

0

7

0.514502

6b5g

2.2

2,018

CQY

C

602

kd

=

0.26

uM

-6.585027

MOAD

Kd=0.26uM

O94788,O94788,O94788

Retinal dehydrogenase 2,Retinal dehydrogenase 2,Retinal dehydrogenase 2

CCOc1ccsc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1

430.53

3.6176

79.16

6

30

0

7

0.514502

6b5g

2.2

2,018

CQY

D

602

kd

=

0.26

uM

-6.585027

MOAD

Kd=0.26uM

O94788,O94788,O94788

Retinal dehydrogenase 2,Retinal dehydrogenase 2,Retinal dehydrogenase 2

CCOc1ccsc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCC3)c2)CC1

430.53

3.6176

79.16

6

30

0

7

0.514502

6b5h

2.3

2,018

CU4

A

602

kd

=

1.1

uM

-5.958607

MOAD

Kd=1.1uM

O94788,O94788,O94788

Retinal dehydrogenase 2,Retinal dehydrogenase 2,Retinal dehydrogenase 2

CS(=O)(=O)c1ccc(-c2nn(-c3ccc(C#N)cc3)cc2C(=O)Nc2cccc(F)c2)cc1

460.49

4.20588

104.85

5

33

1

6

0.48048

6b5h

2.3

2,018

CU4

B

602

kd

=

1.1

uM

-5.958607

MOAD

Kd=1.1uM

O94788,O94788,O94788

Retinal dehydrogenase 2,Retinal dehydrogenase 2,Retinal dehydrogenase 2

CS(=O)(=O)c1ccc(-c2nn(-c3ccc(C#N)cc3)cc2C(=O)Nc2cccc(F)c2)cc1

460.49

4.20588

104.85

5

33

1

6

0.48048

6b5h

2.3

2,018

CU4

C

602

kd

=

1.1

uM

-5.958607

MOAD

Kd=1.1uM

O94788,O94788,O94788

Retinal dehydrogenase 2,Retinal dehydrogenase 2,Retinal dehydrogenase 2

CS(=O)(=O)c1ccc(-c2nn(-c3ccc(C#N)cc3)cc2C(=O)Nc2cccc(F)c2)cc1

460.49

4.20588

104.85

5

33

1

6

0.48048

6b5h

2.3

2,018

CU4

D

602

kd

=

1.1

uM

-5.958607

MOAD

Kd=1.1uM

O94788,O94788,O94788

Retinal dehydrogenase 2,Retinal dehydrogenase 2,Retinal dehydrogenase 2

CS(=O)(=O)c1ccc(-c2nn(-c3ccc(C#N)cc3)cc2C(=O)Nc2cccc(F)c2)cc1

460.49

4.20588

104.85

5

33

1

6

0.48048

6b5j

2.97

2,018

CV4

A

801

ic50

=

79

nM

-7.102373

BindingDB

IC50=79nM

Q59H18

Serine/threonine-protein kinase TNNI3K

CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1

423.42

3.8907

96.01

6

29

3

6

0.556782

6b5j

2.97

2,018

CV4

B

801

ic50

=

79

nM

-7.102373

BindingDB

IC50=79nM

Q59H18

Serine/threonine-protein kinase TNNI3K

CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1

423.42

3.8907

96.01

6

29

3

6

0.556782

6b5j

2.97

2,018

CV4

C

801

ic50

=

79

nM

-7.102373

BindingDB

IC50=79nM

Q59H18

Serine/threonine-protein kinase TNNI3K

CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(C(F)(F)F)cc3)ncn2)c1

423.42

3.8907

96.01

6

29

3

6

0.556782