StructureCloud/HiQBind · Data Studio · Datasets at Hugging Face

5htl

1.371

2,016

C2E

B

201

kd

=

0.5

uM

-6.30103

MOAD

Kd=0.5uM

Q9KUV7,Q9KUV7

MSHA biogenesis protein MshE,MSHA biogenesis protein MshE

Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)([O-])O[C@H]4[C@@H](O)[C@H](n5cnc6c(=O)[nH]c(N)nc65)O[C@@H]4CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1

688.4

-4.3122

355.28

2

46

6

22

0.10841

5htz

1.95

2,016

66J

A

501

ki

=

2.4

nM

-8.619789

MOAD

Ki=2.4nM

P56817

Beta-secretase 1

CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(=[NH2+])N3)s2)c1

409.944

1.03

87.89

2

26

2

4

0.724991

5htz

1.95

2,016

66J

B

501

ki

=

2.4

nM

-8.619789

MOAD

Ki=2.4nM

P56817

Beta-secretase 1

CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CS(=O)(=O)N(C)C(=[NH2+])N3)s2)c1

409.944

1.03

87.89

2

26

2

4

0.724991

5hu0

1.83

2,016

66H

A

502

ki

=

595

nM

-6.225483

MOAD

Ki=595.0nM

P56817

Beta-secretase 1

CN1C(=[NH2+])N[C@](c2ccccc2)(c2cccc(NC(=O)c3ccco3)c2)C1=O

375.408

0.9522

100.17

4

28

3

0.632142

5hu0

1.83

2,016

66H

B

502

ki

=

595

nM

-6.225483

MOAD

Ki=595.0nM

P56817

Beta-secretase 1

CN1C(=[NH2+])N[C@](c2ccccc2)(c2cccc(NC(=O)c3ccco3)c2)C1=O

375.408

0.9522

100.17

4

28

3

0.632142

5hu1

1.5

2,016

66F

A

501

ki

=

2.2

nM

-8.657577

MOAD

Ki=2.2nM

P56817

Beta-secretase 1

CN1C(N)=[NH+][C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O

410.426

-0.5022

119.36

3

28

3

5

0.630251

5hu1

1.5

2,016

66F

B

501

ki

=

2.2

nM

-8.657577

MOAD

Ki=2.2nM

P56817

Beta-secretase 1

CN1C(N)=[NH+][C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O

410.426

-0.5022

119.36

3

28

3

5

0.630251

5hu9

1.529

2,016

66K

A

601

kd

=

24.2

nM

-7.616185

MOAD

Kd=24.2nM

P00519

Tyrosine-protein kinase ABL1

Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1

596.674

3.67502

79.21

7

43

2

5

0.435476

5hu9

1.529

2,016

66K

A

602

kd

=

24.2

nM

-7.616185

MOAD

Kd=24.2nM

P00519

Tyrosine-protein kinase ABL1

Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cccnc2)CC1

596.674

3.67502

79.21

7

43

2

5

0.435476

5hv0

1.63

2,016

AKG

A

310

kd

=

1.1

uM

-5.958607

MOAD

Kd=1.1uM

A0A4Y1WAP5

Prolyl 4-Hydroxylase

O=C([O-])CCC(=O)C(=O)[O-]

144.082

-3.1645

97.33

4

10

0

5

0.387588

5hv0

1.63

2,016

AKG

B

306

kd

=

1.1

uM

-5.958607

MOAD

Kd=1.1uM

A0A4Y1WAP5

Prolyl 4-Hydroxylase

O=C([O-])CCC(=O)C(=O)[O-]

144.082

-3.1645

97.33

4

10

0

5

0.387588

5hv4

2.35

2,016

AKG

A

306

kd

=

1.1

uM

-5.958607

MOAD

Kd=1.1uM

A0A4Y1WAP5

2OG-Fe(II) oxygenase

O=C([O-])CCC(=O)C(=O)[O-]

144.082

-3.1645

97.33

4

10

0

5

0.387588

5hva

2.1

2,016

DUP

C

201

kd

=

0.086

uM

-7.065502

MOAD

Kd=0.086uM

Q9RS96,Q9RS96,Q9RS96,Q9RS96

DR2231,DR2231,DR2231,DR2231

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

5hva

2.1

2,016

DUP

D

201

kd

=

0.086

uM

-7.065502

MOAD

Kd=0.086uM

Q9RS96,Q9RS96,Q9RS96,Q9RS96

DR2231,DR2231,DR2231,DR2231

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

5hvs

1.75

2,016

65V

A

203

kd

=

0.071

uM

-7.148742

MOAD

Kd=0.071uM

P14174,P14174

Macrophage migration inhibitory factor,Macrophage migration inhibitory factor

O=C([O-])c1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1

441.398

3.483

113.19

5

33

1

8

0.444189

5hvs

1.75

2,016

65V

B

203

kd

=

0.071

uM

-7.148742

MOAD

Kd=0.071uM

P14174,P14174

Macrophage migration inhibitory factor,Macrophage migration inhibitory factor

O=C([O-])c1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1

441.398

3.483

113.19

5

33

1

8

0.444189

5hvs

1.75

2,016

65V

C

202

kd

=

0.071

uM

-7.148742

MOAD

Kd=0.071uM

P14174,P14174

Macrophage migration inhibitory factor,Macrophage migration inhibitory factor

O=C([O-])c1cccc(Oc2cccc3nc(-c4cn(-c5ccc(O)c(F)c5)nn4)ccc23)c1

441.398

3.483

113.19

5

33

1

8

0.444189

5hvt

1.75

2,016

NVS

A

202

kd

=

0.055

uM

-7.259637

MOAD

Kd=0.055uM

P14174,P14174

Macrophage migration inhibitory factor,Macrophage migration inhibitory factor

COc1ccc(N2Cc3ccc(O)cc3OC2=O)cc1

271.272

2.9198

59

2

20

1

4

0.91195

5hvt

1.75

2,016

NVS

B

202

kd

=

0.055

uM

-7.259637

MOAD

Kd=0.055uM

P14174,P14174

Macrophage migration inhibitory factor,Macrophage migration inhibitory factor

COc1ccc(N2Cc3ccc(O)cc3OC2=O)cc1

271.272

2.9198

59

2

20

1

4

0.91195

5hvt

1.75

2,016

NVS

C

202

kd

=

0.055

uM

-7.259637

MOAD

Kd=0.055uM

P14174,P14174

Macrophage migration inhibitory factor,Macrophage migration inhibitory factor

COc1ccc(N2Cc3ccc(O)cc3OC2=O)cc1

271.272

2.9198

59

2

20

1

4

0.91195

5hvu

2.8

2,017

65R

A

501

ki

=

13

nM

-7.886057

BindingDB

Ki=13nM,IC50=7.0nM

Q13464

Rho-associated protein kinase 1

O=C(Cc1cccc(OCCCC2CC[NH2+]CC2)c1)Nc1nc(-c2ccncc2)cs1

437.589

3.5187

80.72

9

31

2

5

0.502112

5hvu

2.8

2,017

65R

B

501

ki

=

13

nM

-7.886057

BindingDB

Ki=13nM,IC50=7.0nM

Q13464

Rho-associated protein kinase 1

O=C(Cc1cccc(OCCCC2CC[NH2+]CC2)c1)Nc1nc(-c2ccncc2)cs1

437.589

3.5187

80.72

9

31

2

5

0.502112

5hvy

2.39

2,016

66X

A

501

ic50

=

17.4

nM

-7.759451

MOAD

ic50=17.4nM

P49336,P24863

Cyclin-dependent kinase 8,Cyclin-C

CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(C[NH+]4CCOCC4)c(C(F)(F)F)c3)C2)n1

480.515

1.3526

95.85

6

34

4

6

0.498842

5hw4

2.211

2,016

SAM

A

801

kd

=

0.000023

M

-4.632457

MOAD

Ka=42900.0M^-1

P67087,P67087

Ribosomal RNA small subunit methyltransferase I,Ribosomal RNA small subunit methyltransferase I

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

5hw4

2.211

2,016

SAM

B

801

kd

=

0.000023

M

-4.632457

MOAD

Ka=42900.0M^-1

P67087,P67087

Ribosomal RNA small subunit methyltransferase I,Ribosomal RNA small subunit methyltransferase I

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

5hw4

2.211

2,016

SAM

C

801

kd

=

0.000023

M

-4.632457

MOAD

Ka=42900.0M^-1

P67087

Ribosomal RNA small subunit methyltransferase I

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

5hwu

2.1

2,016

DUP

B

201

kd

=

5.35

uM

-5.271646

MOAD

Kd=5.35uM

Q9RS96,Q9RS96

DR2231,DR2231

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

5hwv

1.65

2,016

MBN

A

501

kd

=

8.5

uM

-5.070581

MOAD

Kd=8.5uM

A5W4E3,A5W4E3

Sensor histidine kinase TodS,Sensor histidine kinase TodS

Cc1ccccc1

92.141

1.99502

0

7

0

0.458806

5hwv

1.65

2,016

MBN

B

201

kd

=

8.5

uM

-5.070581

MOAD

Kd=8.5uM

A5W4E3,A5W4E3

Sensor histidine kinase TodS,Sensor histidine kinase TodS

Cc1ccccc1

92.141

1.99502

0

7

0

0.458806

5hx6

2.23

2,016

65U

A

301

ki

=

0.8

nM

-9.09691

BindingDB

IC50=1.6nM,Ki=0.800000nM

Q13546

Receptor-interacting serine/threonine-protein kinase 1

CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc21

377.4

2.4192

84.67

4

28

1

5

0.754823

5hx6

2.23

2,016

65U

B

301

ki

=

0.8

nM

-9.09691

BindingDB

IC50=1.6nM,Ki=0.800000nM

Q13546

Receptor-interacting serine/threonine-protein kinase 1

CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc21

377.4

2.4192

84.67

4

28

1

5

0.754823

5hx8

2.2

2,016

66P

A

1201

ic50

=

0.1

nM

-10

MOAD

ic50=0.1nM

P23458

Tyrosine-protein kinase JAK1

[NH3+][C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1

324.408

1.8832

101.21

3

24

4

3

0.591478

5hx8

2.2

2,016

66P

B

1201

ic50

=

0.1

nM

-10

MOAD

ic50=0.1nM

P23458

Tyrosine-protein kinase JAK1

[NH3+][C@H]1CC[C@@H](Nc2cc[nH]c(=O)c2-c2nc3ccccc3[nH]2)CC1

324.408

1.8832

101.21

3

24

4

3

0.591478

5hxi

1.5

2,016

5HN

A

403

ki

=

480

uM

-3.318759

MOAD

Ki=480.0uM

Q988D3

2-methyl-3-hydroxypyridine-5-carboxylic acid oxygenase

O=C([O-])c1cncc(O)c1

138.102

-0.8493

73.25

1

10

1

4

0.548196

5hyn

2.95

2,016

SAH

A

1009

ic50

=

467

nM

-6.330683

BindingDB

IC50=467nM

Q15910,Q15022,O75530,P68431

Histone-lysine N-methyltransferase EZH2,Polycomb protein SUZ12,Polycomb protein EED,H3K27M

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

5hyn

2.95

2,016

SAH

F

1009

ic50

=

467

nM

-6.330683

BindingDB

IC50=467nM

P68431,Q15910

H3K27M,Histone-lysine N-methyltransferase EZH2

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

5hyn

2.95

2,016

SAH

K

1009

ic50

=

467

nM

-6.330683

BindingDB

IC50=467nM

O75530,Q15022,P68431,Q15910

Polycomb protein EED,Polycomb protein SUZ12,H3K27M,Histone-lysine N-methyltransferase EZH2

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

5hyn

2.95

2,016

SAH

Q

1009

ic50

=

467

nM

-6.330683

BindingDB

IC50=467nM

O75530,Q15910,P68431,Q15022

Polycomb protein EED,Histone-lysine N-methyltransferase EZH2,H3K27M,Polycomb protein SUZ12

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

5hz5

1.4

2,017

65X

A

203

ki

=

0.086

uM

-7.065502

MOAD

Ki=0.086uM

Q01469

Fatty acid-binding protein, epidermal

Clc1ccc2nc(N3CCCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2c1

390.878

4.7256

70.59

3

28

1

5

0.547394

5hz6

1.14

2,016

65Y

A

201

ki

=

0.016

uM

-7.79588

MOAD

Ki=0.016uM

P15090

Fatty acid-binding protein, adipocyte

CC(C)c1cccc(-c2c(C(=O)[O-])c(C(C)C)nc3ccc(Cl)cc23)c1

366.868

5.1655

53.02

4

26

0

3

0.639945

5hz8

1.12

2,016

65Z

A

200

ki

=

0.016

uM

-7.79588

MOAD

Ki=0.016uM

P15090

Fatty acid-binding protein, adipocyte

O=C([O-])c1c(N2CCCCC2)nc2c(Cl)cc(Cl)cc2c1-c1ccccc1

400.285

4.5624

56.26

3

27

0

4

0.646845

5hz9

2.3

2,016

5M8

A

204

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413

Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

A

206

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413,P05413,P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

A

205

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413,P05413,P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

B

204

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413

Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

B

205

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413,P05413,P05413,P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

C

204

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413,P05413,P05413,P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

C

203

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

D

203

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

E

204

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413,P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

E

205

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413,P05413,P05413,P05413,P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

F

204

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413,P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

G

207

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413,P05413,P05413,P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

G

204

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413,P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

G

205

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413,P05413,P05413,P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

G

206

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413,P05413,P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

H

204

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413,P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hz9

2.3

2,016

5M8

H

203

ki

=

0.093

uM

-7.031517

MOAD

Ki=0.093uM

P05413,P05413,P05413

Fatty acid-binding protein, heart,Fatty acid-binding protein, heart,Fatty acid-binding protein, heart

Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)[O-]

296.733

3.22712

53.02

2

21

0

3

0.729351

5hzn

2.2

2,016

66A

A

1301

ic50

=

0.061

uM

-7.21467

MOAD

ic50=0.061uM

P08069,P08069

Insulin-like growth factor 1 receptor,Insulin-like growth factor 1 receptor

Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCC2)C1

440.571

3.4992

70.4

7

33

2

5

0.46152

5hzn

2.2

2,016

66A

B

1301

ic50

=

0.061

uM

-7.21467

MOAD

ic50=0.061uM

P08069,P08069

Insulin-like growth factor 1 receptor,Insulin-like growth factor 1 receptor

Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCC2)C1

440.571

3.4992

70.4

7

33

2

5

0.46152

5hzn

2.2

2,016

66A

C

1301

ic50

=

0.061

uM

-7.21467

MOAD

ic50=0.061uM

P08069,P08069

Insulin-like growth factor 1 receptor,Insulin-like growth factor 1 receptor

Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCC2)C1

440.571

3.4992

70.4

7

33

2

5

0.46152

5hzn

2.2

2,016

66A

D

1301

ic50

=

0.061

uM

-7.21467

MOAD

ic50=0.061uM

P08069,P08069

Insulin-like growth factor 1 receptor,Insulin-like growth factor 1 receptor

Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCC2)C1

440.571

3.4992

70.4

7

33

2

5

0.46152

5hzn

2.2

2,016

66A

E

1301

ic50

=

0.061

uM

-7.21467

MOAD

ic50=0.061uM

P08069,P08069

Insulin-like growth factor 1 receptor,Insulin-like growth factor 1 receptor

Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCC2)C1

440.571

3.4992

70.4

7

33

2

5

0.46152

5hzn

2.2

2,016

66A

F

1301

ic50

=

0.061

uM

-7.21467

MOAD

ic50=0.061uM

P08069,P08069

Insulin-like growth factor 1 receptor,Insulin-like growth factor 1 receptor

Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCC2)C1

440.571

3.4992

70.4

7

33

2

5

0.46152

5hzn

2.2

2,016

66A

G

1301

ic50

=

0.061

uM

-7.21467

MOAD

ic50=0.061uM

P08069,P08069

Insulin-like growth factor 1 receptor,Insulin-like growth factor 1 receptor

Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCC2)C1

440.571

3.4992

70.4

7

33

2

5

0.46152

5hzn

2.2

2,016

66A

H

1301

ic50

=

0.061

uM

-7.21467

MOAD

ic50=0.061uM

P08069,P08069

Insulin-like growth factor 1 receptor,Insulin-like growth factor 1 receptor

Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCC2)C1

440.571

3.4992

70.4

7

33

2

5

0.46152

5hzx

1.9

2,016

2GE

A

201

ic50

=

2.8

nM

-8.552842

MOAD

ic50=2.8nM

Q7ZWC3

Nudix (Nucleoside diphosphate linked moiety X)-type motif 1

Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1

295.173

3.6069

63.83

3

19

2

4

0.907634

5hzx

1.9

2,016

2GE

B

201

ic50

=

2.8

nM

-8.552842

MOAD

ic50=2.8nM

Q7ZWC3

Nudix (Nucleoside diphosphate linked moiety X)-type motif 1

Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1

295.173

3.6069

63.83

3

19

2

4

0.907634

5i0l

2.45

2,016

H27

A

301

ic50

=

18

nM

-7.744727

MOAD

ic50=18.0nM

P39900,P39900

Macrophage metalloelastase,Macrophage metalloelastase

CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=S)NC=CN([C@@H](C(=O)[O-])C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1

761.852

0.7102

218.8

14

52

3

13

0.137219

5i0l

2.45

2,016

H27

B

301

ic50

=

18

nM

-7.744727

MOAD

ic50=18.0nM

P39900,P39900

Macrophage metalloelastase,Macrophage metalloelastase

CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=S)NC=CN([C@@H](C(=O)[O-])C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1

761.852

0.7102

218.8

14

52

3

13

0.137219

5i12

1.59

2,016

H27

A

306

ic50

=

1,200

nM

-5.920819

MOAD

ic50=1200.0nM

P14780

Matrix metalloproteinase-9,Matrix metalloproteinase-9

CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=S)N/C=C/N([C@@H](C(=O)[O-])C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1

761.852

0.7102

218.8

14

52

3

13

0.137219

5i13

2.151

2,016

4P9

A

304

ic50

=

8,300

nM

-5.080922

BindingDB

IC50=8300nM

P03433

Polymerase acidic protein

Oc1ccc(C=NNc2ccc(Cl)cc2)c(O)c1O

278.695

2.9028

85.08

3

19

4

5

0.395031

5i13

2.151

2,016

4P9

A

305

ic50

=

8,300

nM

-5.080922

BindingDB

IC50=8300nM

P03433

Polymerase acidic protein

Oc1ccc(/C=N/Nc2ccc(Cl)cc2)c(O)c1O

278.695

2.9028

85.08

3

19

4

5

0.395031

5i1q

1.5

2,016

67C

A

1701

kd

=

12

nM

-7.920819

MOAD

Kd=12.0nM

P21675

Transcription initiation factor TFIID subunit 1

C=CCCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O

335.407

3.2745

58.1

5

25

1

3

0.727593

5i29

1.21

2,016

67B

A

1701

kd

=

15

nM

-7.823909

MOAD

Kd=15.0nM

P21675

Transcription initiation factor TFIID subunit 1

CN(C)C(=O)c1cccc(-c2cn(C)c(=O)c3[nH]ccc23)c1

295.342

2.2354

58.1

2

22

1

3

0.787948

5i2e

1.6

2,016

67D

A

201

kd

=

0.23

uM

-6.638272

MOAD

Kd=0.23uM

P49773,P49773

Histidine triad nucleotide-binding protein 1,Histidine triad nucleotide-binding protein 1

O=C(CCc1c[nH]c2ccccc12)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O

541.546

0.1899

185.96

8

38

4

12

0.211251

5i2k

2.86

2,016

67H

B

302

ec50

=

131

nM

-6.882729

BindingDB

EC50=131nM

Q12879,Q05586

Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, NMDA 1

CCN(Cc1cc(=O)n2c(C(=O)NC)c(C)sc2n1)c1ccc(F)cc1

374.441

2.58962

66.71

5

26

1

6

0.745478

5i2n

2.12

2,016

67J

A

303

ec50

=

1,200

nM

-5.920819

BindingDB

EC50=1200nM

Q12879,Q05586

Glutamate receptor ionotropic, NMDA 2A,Glutamate receptor ionotropic, NMDA 1

CCNC(=O)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12

413.396

3.56282

63.47

4

28

1

5

0.665597

5i2r

2.5

2,016

67A

A

803

ic50

=

0.019

uM

-7.721246

MOAD

ic50=0.019uM

Q9Y233

cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A

O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1

398.344

3.9838

61.94

4

29

0

6

0.521723

5i2r

2.5

2,016

67A

B

803

ic50

=

0.019

uM

-7.721246

MOAD

ic50=0.019uM

Q9Y233

cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A

O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1

398.344

3.9838

61.94

4

29

0

6

0.521723

5i2r

2.5

2,016

67A

C

803

ic50

=

0.019

uM

-7.721246

MOAD

ic50=0.019uM

Q9Y233

cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A

O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1

398.344

3.9838

61.94

4

29

0

6

0.521723

5i2r

2.5

2,016

67A

D

803

ic50

=

0.019

uM

-7.721246

MOAD

ic50=0.019uM

Q9Y233

cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A

O=c1ccn(-c2cccc(OC(F)(F)F)c2)nc1-c1ccnn1-c1ccccc1

398.344

3.9838

61.94

4

29

0

6

0.521723

5i38

2.6

2,016

KOJ

A

303

ic50

=

52,000

nM

-4.283997

BindingDB

IC50=52000nM

B2ZB02

Tyrosinase

O=c1cc(CO)occ1O

142.11

-0.1623

70.67

1

10

2

4

0.571034

5i38

2.6

2,016

KOJ

B

303

ic50

=

52,000

nM

-4.283997

BindingDB

IC50=52000nM

B2ZB02

Tyrosinase

O=c1cc(CO)occ1O

142.11

-0.1623

70.67

1

10

2

4

0.571034

5i3a

2.2

2,016

HQE

A

303

kd

=

9

uM

-5.045757

MOAD

Kd=9.0uM

B2ZB02

Tyrosinase

Oc1ccc(O)cc1

110.112

1.0978

40.46

0

8

2

0.490728

5i3a

2.2

2,016

HQE

B

304

kd

=

9

uM

-5.045757

MOAD

Kd=9.0uM

B2ZB02

Tyrosinase

Oc1ccc(O)cc1

110.112

1.0978

40.46

0

8

2

0.490728

5i3h

2.25

2,016

PGA

B

301

ki

=

120

uM

-3.920819

MOAD

Ki=120.0uM

P04789,P04789

Triosephosphate isomerase, glycosomal,Triosephosphate isomerase, glycosomal

O=C([O-])COP(=O)([O-])[O-]

153.006

-3.4184

112.55

3

9

0

6

0.389879

5i3i

2.2

2,016

PGA

A

301

ki

=

2.6

mM

-2.585027

MOAD

Ki=2.6mM

P04789,P04789

Triosephosphate isomerase, glycosomal,Triosephosphate isomerase, glycosomal

O=C([O-])COP(=O)([O-])[O-]

153.006

-3.4184

112.55

3

9

0

6

0.389879

5i3i

2.2

2,016

PGA

B

301

ki

=

2.6

mM

-2.585027

MOAD

Ki=2.6mM

P04789,P04789

Triosephosphate isomerase, glycosomal,Triosephosphate isomerase, glycosomal

O=C([O-])COP(=O)([O-])[O-]

153.006

-3.4184

112.55

3

9

0

6

0.389879

5i3i

2.2

2,016

PGA

C

301

ki

=

2.6

mM

-2.585027

MOAD

Ki=2.6mM

P04789,P04789,P04789

Triosephosphate isomerase, glycosomal,Triosephosphate isomerase, glycosomal,Triosephosphate isomerase, glycosomal

O=C([O-])COP(=O)([O-])[O-]

153.006

-3.4184

112.55

3

9

0

6

0.389879

5i3i

2.2

2,016

PGA

D

301

ki

=

2.6

mM

-2.585027

MOAD

Ki=2.6mM

P04789,P04789

Triosephosphate isomerase, glycosomal,Triosephosphate isomerase, glycosomal

O=C([O-])COP(=O)([O-])[O-]

153.006

-3.4184

112.55

3

9

0

6

0.389879

5i3o

2.4

2,016

IDV

A

401

ki

=

19

nM

-7.721246

BindingDB

Ki=19nM

Q9NSY1

BMP-2-inducible protein kinase

CN(C)S(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1

399.476

2.7967

107.19

6

28

3

4

0.592306

5i3o

2.4

2,016

IDV

B

401

ki

=

19

nM

-7.721246

BindingDB

Ki=19nM

Q9NSY1,Q9NSY1

BMP-2-inducible protein kinase,BMP-2-inducible protein kinase

CN(C)S(=O)(=O)Nc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1

399.476

2.7967

107.19

6

28

3

4

0.592306

5i3r

2.4

2,016

IDK

A

401

ki

=

17

nM

-7.769551

BindingDB

Ki=17nM

Q9NSY1

BMP-2-inducible protein kinase

O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)CC4CC4)c3)ccc12)C1CC1

410.499

3.7301

103.95

7

29

3

4

0.551955

5i3r

2.4

2,016

IDK

B

401

ki

=

17

nM

-7.769551

BindingDB

Ki=17nM

Q9NSY1,Q9NSY1

BMP-2-inducible protein kinase,BMP-2-inducible protein kinase

O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)CC4CC4)c3)ccc12)C1CC1

410.499

3.7301

103.95

7

29

3

4

0.551955

5i3v

1.62

2,016

68M

A

404

kd

=

16

nM

-7.79588

MOAD

Kd=16.0nM

P56817

Beta-secretase 1

Cc1cccnc1-c1ccc2nc(N)c(C[C@@H](C)C(=O)NCCC(C)(C)C)cc2c1

404.558

4.91842

80.9

6

30

2

4

0.611019

5i3w

2.15

2,016

68L

A

406

kd

=

0.6

nM

-9.221849

MOAD

Kd=0.6nM

P56817

Beta-secretase 1

NC1=[NH+][C@@]2(CO1)c1cc(NC(=O)c3ccc(Cl)cn3)ccc1Oc1cnc(C3=CCCOC3)cc12

490.927

1.9608

122.56

3

35

3

7

0.512599

5i3x

1.85

2,016

68J

A

401

kd

=

8

nM

-8.09691

MOAD

Kd=8.0nM

P56817

Beta-secretase 1

CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#CCC3(NC(=O)c4ccc(F)cc4)CC3)ccc2nc1N

590.743

6.8123

97.11

9

44

3

4

0.186613

5i3y

2.15

2,016

68K

A

401

kd

=

0.4

nM

-9.39794

MOAD

Kd=0.4nM

P56817

Beta-secretase 1

CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3CCc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N

617.769

7.5406

110

11

46

3

5

0.141868

5i40

1.0402

2,016

67N

A

206

ic50

=

13.7

uM

-4.863279

MOAD

ic50=13.7uM

Q9H8M2

Bromodomain-containing protein 9

Cn1ccc2cc[nH]c2c1=O

148.165

0.8666

37.79

0

11

1

2

0.590962