StructureCloud/HiQBind · Datasets at Hugging Face

1rml

NMR

1,998

NTS

A

178

kd

=

474,000

nM

-3.324222

BindingDB

Kd=474000nM

P05230

ACIDIC FIBROBLAST GROWTH FACTOR

O=S(=O)([O-])c1ccc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2c1

365.342

-0.4479

171.6

3

22

0

9

0.652844

1rmz

1.34

2,004

NGH

A

269

ki

=

4.3

nM

-8.366532

BindingDB

Ki=4.3nM

P39900

Macrophage metalloelastase

COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1

316.379

0.8473

95.94

7

21

2

5

0.574068

1rn8

1.93

2,004

DUP

A

777

kd

=

1

uM

-6

MOAD

Kd=1.0uM

P06968

Deoxyuridine 5'-triphosphate nucleotidohydrolase

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

1rne

2.4

1,993

C60

A

350

ic50

=

2

nM

-8.69897

MOAD

ic50=2.0nM

P00797

RENIN

CCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C

730.029

4.9039

170.35

20

51

5

7

0.120743

1rnt

1.9

1,987

2GP

A

105

kd

=

6.5

uM

-5.187087

MOAD

Kd=6.5uM

P00651

RIBONUCLEASE T1 ISOZYME

Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1

361.207

-3.8337

211.7

4

24

4

12

0.387047

1ro6

2.0

2,004

ROL

A

601

ki

~

375

nM

-6.425969

MOAD

Ki~375.0nM

Q07343

cAMP-specific 3',5'-cyclic phosphodiesterase 4B

COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1

275.348

2.6201

47.56

4

20

1

3

0.918549

1ro6

2.0

2,004

ROL

B

602

ki

~

375

nM

-6.425969

MOAD

Ki~375.0nM

Q07343

cAMP-specific 3',5'-cyclic phosphodiesterase 4B

COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1

275.348

2.6201

47.56

4

20

1

3

0.918549

1ro7

1.8

2,004

CSF

C

3001

ki

=

657

uM

-3.182435

MOAD

Ki=657.0uM

Q9LAK3

alpha-2,3/8-sialyltransferase

CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](O[P@@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO

630.428

-7.2909

328.57

11

42

8

19

0.10523

1ro7

1.8

2,004

CSF

C

2001

ki

=

657

uM

-3.182435

MOAD

Ki=657.0uM

Q9LAK3

alpha-2,3/8-sialyltransferase

CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO

630.428

-7.2909

328.57

11

42

8

19

0.10523

1ro7

1.8

2,004

CSF

C

4001

ki

=

657

uM

-3.182435

MOAD

Ki=657.0uM

Q9LAK3

alpha-2,3/8-sialyltransferase

CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO

630.428

-7.2909

328.57

11

42

8

19

0.10523

1ro7

1.8

2,004

CSF

C

1001

ki

=

657

uM

-3.182435

MOAD

Ki=657.0uM

Q9LAK3

alpha-2,3/8-sialyltransferase

CC(=O)N[C@@H]1[C@@H](O)[C@@H](F)[C@@](O[P@](=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)[O-])O[C@H]1[C@H](O)[C@H](O)CO

630.428

-7.2909

328.57

11

42

8

19

0.10523

1rob

1.6

1,994

C2P

A

126

ki

=

7,000

nM

-5.154902

BindingDB

Ki=7000nM

P61823

RIBONUCLEASE A

Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1

321.182

-3.71

183.02

4

21

3

11

0.466027

1ros

2.0

2,004

DEO

A

1

ic50

=

0.0017

uM

-8.769551

MOAD

ic50=0.0017uM

P39900,P39900

Macrophage metalloelastase,Macrophage metalloelastase

CCOc1ccc(-c2ccc(C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1

470.501

3.3775

103.81

10

35

0

6

0.332421

1ros

2.0

2,004

DEO

B

1

ic50

=

0.0017

uM

-8.769551

MOAD

ic50=0.0017uM

P39900,P39900

Macrophage metalloelastase,Macrophage metalloelastase

CCOc1ccc(-c2ccc(C(=O)C[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1

470.501

3.3775

103.81

10

35

0

6

0.332421

1rp7

2.09

2,004

TZD

A

889

ki

>

0.003

uM

-8.522879

MOAD

Ki>0.003uM

P0AFG8,P0AFG8

Pyruvate dehydrogenase E1 component,Pyruvate dehydrogenase E1 component

Cc1ncc(Cn2c(C)c(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])sc2=O)c(N)n1

437.287

-1.18006

195.58

8

27

1

13

0.488029

1rp7

2.09

2,004

TZD

B

887

ki

>

0.003

uM

-8.522879

MOAD

Ki>0.003uM

P0AFG8,P0AFG8

Pyruvate dehydrogenase E1 component,Pyruvate dehydrogenase E1 component

Cc1ncc(Cn2c(C)c(CCO[P@@](=O)([O-])OP(=O)([O-])[O-])sc2=O)c(N)n1

437.287

-1.18006

195.58

8

27

1

13

0.488029

1rpf

2.2

1,994

C3P

A

125

ki

=

103,000

nM

-3.987163

BindingDB

Ki=103000nM

P61823

RIBONUCLEASE A

Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1

321.182

-3.71

183.02

4

21

3

11

0.466027

1rpj

1.8

1,999

ALL

A

291

kd

=

0.33

uM

-6.481486

MOAD

Kd=0.33uM

P39265

PROTEIN (PRECURSOR OF PERIPLASMIC SUGAR RECEPTOR)

OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

180.156

-3.2214

110.38

1

12

5

6

0.290153

1rq2

1.86

2,004

CIT

A

380

ic50

=

3

mM

-2.522879

MOAD

ic50=3.0mM

P9WN95

Cell division protein ftsZ

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

189.099

-5.2526

140.62

5

13

1

7

0.454904

1rql

2.4

2,004

VSO

B

600

ki

=

1.79

mM

-2.747147

MOAD

Ki=1.79mM

O31156

Phosphonoacetaldehyde Hydrolase

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

107.11

-0.3249

57.2

1

6

0

3

0.431129

1rri

2.0

2,004

A45

A

1001

ic50

=

1.5

uM

-5.823909

MOAD

ic50=1.5uM

P56740

Dihydroneopterin aldolase

Nc1nc2nn(-c3cccc(C(=O)[O-])c3)nc2c(=O)[nH]1

271.216

-1.5505

142.61

2

20

2

8

0.573837

1rrw

2.21

2,004

9MG

A

1001

ic50

=

28

uM

-4.552842

MOAD

ic50=28.0uM

P56740

Dihydroneopterin aldolase

Cn1cnc2c(=O)[nH]c(N)nc21

165.156

-0.7612

89.59

0

12

2

5

0.536478

1rs2

2.31

2,004

209

A

1001

ic50

=

50

uM

-4.30103

MOAD

ic50=50.0uM

P56740

Dihydroneopterin aldolase

Cn1c(=O)c2nc(N)[nH]c2n(C)c1=O

195.182

-1.4575

98.7

0

14

2

6

0.536419

1rsd

2.5

2,004

PSB

A

1001

ic50

=

0.3

uM

-6.522879

MOAD

ic50=0.3uM

P56740

Dihydroneopterin aldolase

Nc1nc2nn(-c3cccc(C(=O)NCc4ccccc4Sc4ccccc4CO)c3)nc2c(=O)[nH]1

499.556

2.6595

151.81

7

36

4

9

0.266721

1rsi

2.2

2,004

977

A

1001

ic50

=

38

uM

-4.420216

MOAD

ic50=38.0uM

P56740

Dihydroneopterin aldolase

Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1

266.098

1.7816

71.77

1

15

2

3

0.825936

1rst

1.7

1,997

ALA-GLY

P

1-9

kd

=

37

uM

-4.431798

MOAD

Kd=37.0uM

P22629

STREPTAVIDIN

C[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-]

1,056.176

-7.3443

442.98

29

76

14

12

0.013662

1rth

2.2

1,996

U05

A

999

ic50

=

0.4

uM

-6.39794

MOAD

ic50=0.4uM

P04585,P04585

HIV-1 REVERSE TRANSCRIPTASE,HIV-1 REVERSE TRANSCRIPTASE

CCN1c2cc([N+](=O)[O-])ccc2N(C)C(=O)c2cccnc21

298.302

2.7378

79.58

2

22

0

5

0.628829

1ru1

1.4

2,004

PH2

A

181

kd

=

18

uM

-4.744727

MOAD

Kd=18.0uM

P26281

2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase

Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2

195.182

-1.1576

116.39

1

14

4

6

0.450804

1ru1

1.4

2,004

PH2

B

381

kd

=

18

uM

-4.744727

MOAD

Kd=18.0uM

P26281

2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase

Nc1nc2c(c(=O)[nH]1)N=C(CO)CN2

195.182

-1.1576

116.39

1

14

4

6

0.450804

1ru2

1.48

2,004

HHR

A

181

kd

=

18

uM

-4.744727

MOAD

Kd=18.0uM

P26281

2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase

Nc1nc2ncc(CO)nc2c(=O)[nH]1

193.166

-1.2124

117.78

1

14

3

6

0.522487

1ru2

1.48

2,004

APC

A

171

kd

=

0.32

uM

-6.49485

MOAD

Kd=0.32uM

P26281

2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])C[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O

501.178

-4.0461

281.22

8

31

3

17

0.290067

1rv1

2.3

2,004

IMZ

A

110

ic50

=

0.14

uM

-6.853872

MOAD

ic50=0.14uM

Q00987,Q00987

Ubiquitin-protein ligase E3 Mdm2,Ubiquitin-protein ligase E3 Mdm2

CCOc1cc(OC)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CC[NH+](CCO)CC1

687.453

4.4765

79.04

8

41

2

5

0.366724

1rv1

2.3

2,004

IMZ

A

111

ic50

=

0.14

uM

-6.853872

MOAD

ic50=0.14uM

Q00987,Q00987,Q00987

Ubiquitin-protein ligase E3 Mdm2,Ubiquitin-protein ligase E3 Mdm2,Ubiquitin-protein ligase E3 Mdm2

CCOc1cc(OC)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CC[NH+](CCO)CC1

687.453

4.4765

79.04

8

41

2

5

0.366724

1rv1

2.3

2,004

IMZ

B

110

ic50

=

0.14

uM

-6.853872

MOAD

ic50=0.14uM

Q00987

Ubiquitin-protein ligase E3 Mdm2

CCOc1cc(OC)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CC[NH+](CCO)CC1

687.453

4.4765

79.04

8

41

2

5

0.366724

1rv1

2.3

2,004

IMZ

B

111

ic50

=

0.14

uM

-6.853872

MOAD

ic50=0.14uM

Q00987,Q00987,Q00987

Ubiquitin-protein ligase E3 Mdm2,Ubiquitin-protein ligase E3 Mdm2,Ubiquitin-protein ligase E3 Mdm2

CCOc1cc(OC)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CC[NH+](CCO)CC1

687.453

4.4765

79.04

8

41

2

5

0.366724

1rv1

2.3

2,004

IMZ

C

110

ic50

=

0.14

uM

-6.853872

MOAD

ic50=0.14uM

Q00987,Q00987

Ubiquitin-protein ligase E3 Mdm2,Ubiquitin-protein ligase E3 Mdm2

CCOc1cc(OC)ccc1C1=N[C@@H](c2ccc(Br)cc2)[C@@H](c2ccc(Br)cc2)N1C(=O)N1CC[NH+](CCO)CC1

687.453

4.4765

79.04

8

41

2

5

0.366724

1rw8

2.4

2,005

580

A

501

ic50

=

0.175

uM

-6.756962

MOAD

ic50=0.175uM

P36897

TGF-beta receptor type I

Cc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1

293.345

4.00582

30.71

2

22

0

3

0.714576

1rwq

2.2

2,004

5AP

A

900

ic50

=

0.0001

uM

-10

MOAD

ic50=0.0001uM

P27487

Dipeptidyl peptidase IV

COc1cc(OC)cc(-c2nc(N)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)n2)c1

406.293

3.4587

97.9

5

27

2

5

0.67643

1rwq

2.2

2,004

5AP

B

1900

ic50

=

0.0001

uM

-10

MOAD

ic50=0.0001uM

P27487

Dipeptidyl peptidase IV

COc1cc(OC)cc(-c2nc(N)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)n2)c1

406.293

3.4587

97.9

5

27

2

5

0.67643

1rx1

2.0

1,997

NAP

A

164

kd

=

24

uM

-4.619789

MOAD

Kd=24.0uM

P0ABQ4

DIHYDROFOLATE REDUCTASE

NC(=O)c1ccc[n+]([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)c1

740.385

-5.4269

376.11

13

48

5

22

0.080579

1rx3

2.2

1,997

MTX

A

161

ic50

=

8.8

nM

-8.055517

BindingDB

IC50=8.8nM,EC50=1nM

P0ABQ4

DIHYDROFOLATE REDUCTASE

CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1

452.431

-2.401

216.2

9

33

3

12

0.30942

1rz0

2.2

2,004

FAD

E

5200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz0

2.2

2,004

FAD

D

4200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz0

2.2

2,004

FAD

H

8200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz0

2.2

2,004

FAD

B

2200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz0

2.2

2,004

FAD

A

1200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz0

2.2

2,004

FAD

C

3200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz0

2.2

2,004

FAD

G

7200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz0

2.2

2,004

FAD

F

6200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz1

2.1

2,004

FAD

A

1200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz1

2.1

2,004

FAD

H

8200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz1

2.1

2,004

FAD

B

2200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz1

2.1

2,004

FAD

C

3200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz1

2.1

2,004

FAD

D

4200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz1

2.1

2,004

FAD

E

5200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz1

2.1

2,004

FAD

F

6200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rz1

2.1

2,004

FAD

G

7200

kd

=

9.8

nM

-8.008774

MOAD

Kd=9.8nM

Q9LAG2,Q9LAG2,Q9LAG2

phenol 2-hydroxylase component B,phenol 2-hydroxylase component B,phenol 2-hydroxylase component B

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C

783.541

-3.68796

368.59

13

53

7

23

0.044623

1rzx

2.1

2,004

ACE-VAL

B

1-7

kd

=

80

uM

-4.09691

MOAD

Kd=80.0uM

O97111

CG5884-PA

CC(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)[O-])C(C)C)C(C)C

714.838

-5.0423

302.73

24

50

8

11

0.043774

1rzy

1.8

2,004

5AS

A

301

ki

=

1.25

uM

-5.90309

MOAD

Ki=1.25uM

P80912

Histidine triad nucleotide-binding protein 1

CCNS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

374.379

-2.1014

174.71

6

25

4

11

0.438027

1s17

1.95

2,004

GNR

A

501

ic50

<

5

nM

-8.30103

MOAD

ic50<5.0nM

Q9I7A8

Peptide deformylase

O=C(C[C@H]1Sc2ccccc2NC1=O)NO

238.268

0.9949

78.43

2

16

3

4

0.530181

1s17

1.95

2,004

GNR

B

601

ic50

<

5

nM

-8.30103

MOAD

ic50<5.0nM

Q9I7A8

Peptide deformylase

O=C(C[C@H]1Sc2ccccc2NC1=O)NO

238.268

0.9949

78.43

2

16

3

4

0.530181

1s19

2.1

2,004

MC9

A

500

kd

=

0.31

nM

-9.508638

BindingDB

Kd=0.31nM

P11473

Vitamin D3 receptor

C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C4CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O

412.614

5.0906

60.69

5

30

3

0.551265

1s2a

1.7

2,004

IMN

A

2001

ki

=

270

nM

-6.568636

BindingDB

IC50=2300nM,Ki=270nM

P42330

Aldo-keto reductase family 1 member C3

COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1

356.785

2.59262

71.36

4

25

0

5

0.72001

1s2c

1.8

2,004

FLF

A

2002

ki

~

0.14

uM

-6.853872

MOAD

Ki~0.14uM

P42330

Aldo-keto reductase family 1 member C3

O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1

280.225

2.8125

52.16

3

20

1

3

0.940176

1s2c

1.8

2,004

FLF

A

2001

ki

~

0.14

uM

-6.853872

MOAD

Ki~0.14uM

P42330

Aldo-keto reductase family 1 member C3

O=C([O-])c1ccccc1Nc1cccc(C(F)(F)F)c1

280.225

2.8125

52.16

3

20

1

3

0.940176

1s38

1.81

2,004

MAQ

A

900

ki

=

7

uM

-5.154902

MOAD

Ki=7.0uM

P28720

tRNA guanine transglycosylase

Cc1cccc2c(=O)nc(N)[nH]c12

175.191

0.81372

71.77

0

13

2

3

0.622057

1s39

1.95

2,004

AQO

A

900

ki

=

20

nM

-7.69897

MOAD

Ki=20.0nM

P28720

tRNA guanine transglycosylase

Nc1nc2ccccc2c(=O)[nH]1

161.164

0.5053

71.77

0

12

2

3

0.59075

1s3k

1.9

2,004

NDG-FUC

A

1-4

kd

=

0.24

uM

-6.619789

MOAD

Kd=0.24uM

null

CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@@H]1O

675.634

-7.5498

316.24

9

46

12

19

0.107939

1s3y

2.25

2,004

TQT

A

208

ic50

=

210

nM

-6.677781

MOAD

ic50=210.0nM

P16184

Dihydrofolate reductase

[NH3+][C@H]1N[C@@H]([NH3+])[C@@H]2C[C@@H](C[N@H+]3CC[C@@H]4CCCC[C@@H]43)CC[C@@H]2N1

310.51

-2.095

83.78

2

22

5

2

0.405044

1s50

1.65

2,005

GLU

A

999

ki

=

1.4

uM

-5.853872

MOAD

Ki=1.4uM

P42260

Glutamate Receptor 6

[NH3+][C@@H](CCC(=O)[O-])C(=O)[O-]

146.122

-4.1231

107.9

4

10

1

4

0.434173

1s5p

1.96

2,004

LYS-ARG

B

12-19

kd

=

0.44

uM

-6.356547

MOAD

Kd=0.44uM

P75960

NAD-dependent deacetylase

CC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]

954.129

-12.4053

484.17

34

67

17

11

0.017332

1s63

1.9

2,004

778

B

3012

ki

=

0.9

nM

-9.045757

MOAD

Ki=0.9nM

P49354,P49356

Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit,Protein farnesyltransferase beta subunit

N#Cc1ccc(Cn2cncc2C[N@H+]2CCN(c3cccc(Cl)c3)C(=O)C2)cc1

406.897

1.88818

66.36

5

29

1

4

0.70325

1s89

2.22

2,004

PGA

A

201

ki

=

5.8

uM

-5.236572

MOAD

Ki=5.8uM

P0A731,P0A731,P0A731

Methylglyoxal synthase,Methylglyoxal synthase,Methylglyoxal synthase

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

153.006

-3.4184

112.55

3

9

0

6

0.389879

1s89

2.22

2,004

PGA

B

202

ki

=

5.8

uM

-5.236572

MOAD

Ki=5.8uM

P0A731,P0A731,P0A731

Methylglyoxal synthase,Methylglyoxal synthase,Methylglyoxal synthase

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

153.006

-3.4184

112.55

3

9

0

6

0.389879

1s89

2.22

2,004

PGA

C

203

ki

=

5.8

uM

-5.236572

MOAD

Ki=5.8uM

P0A731,P0A731,P0A731

Methylglyoxal synthase,Methylglyoxal synthase,Methylglyoxal synthase

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

153.006

-3.4184

112.55

3

9

0

6

0.389879

1s89

2.22

2,004

PGA

D

204

ki

=

5.8

uM

-5.236572

MOAD

Ki=5.8uM

P0A731,P0A731,P0A731

Methylglyoxal synthase,Methylglyoxal synthase,Methylglyoxal synthase

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

153.006

-3.4184

112.55

3

9

0

6

0.389879

1s89

2.22

2,004

PGA

E

205

ki

=

5.8

uM

-5.236572

MOAD

Ki=5.8uM

P0A731,P0A731,P0A731

Methylglyoxal synthase,Methylglyoxal synthase,Methylglyoxal synthase

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

153.006

-3.4184

112.55

3

9

0

6

0.389879

1s89

2.22

2,004

PGA

F

206

ki

=

5.8

uM

-5.236572

MOAD

Ki=5.8uM

P0A731,P0A731,P0A731

Methylglyoxal synthase,Methylglyoxal synthase,Methylglyoxal synthase

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

153.006

-3.4184

112.55

3

9

0

6

0.389879

1s8a

2.2

2,004

PGA

F

206

ki

~

74

uM

-4.130768

MOAD

Ki~74.0uM

P0A731,P0A731,P0A731

Methylglyoxal synthase,Methylglyoxal synthase,Methylglyoxal synthase

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

153.006

-3.4184

112.55

3

9

0

6

0.389879

1s8a

2.2

2,004

PGA

E

205

ki

~

74

uM

-4.130768

MOAD

Ki~74.0uM

P0A731,P0A731,P0A731

Methylglyoxal synthase,Methylglyoxal synthase,Methylglyoxal synthase

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

153.006

-3.4184

112.55

3

9

0

6

0.389879

1s8a

2.2

2,004

PGA

B

202

ki

~

74

uM

-4.130768

MOAD

Ki~74.0uM

P0A731,P0A731,P0A731

Methylglyoxal synthase,Methylglyoxal synthase,Methylglyoxal synthase

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

153.006

-3.4184

112.55

3

9

0

6

0.389879

1s8a

2.2

2,004

PGA

C

203

ki

~

74

uM

-4.130768

MOAD

Ki~74.0uM

P0A731,P0A731,P0A731

Methylglyoxal synthase,Methylglyoxal synthase,Methylglyoxal synthase

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

153.006

-3.4184

112.55

3

9

0

6

0.389879

1s8a

2.2

2,004

PGA

D

204

ki

~

74

uM

-4.130768

MOAD

Ki~74.0uM

P0A731,P0A731,P0A731

Methylglyoxal synthase,Methylglyoxal synthase,Methylglyoxal synthase

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

153.006

-3.4184

112.55

3

9

0

6

0.389879

1s8a

2.2

2,004

PGA

A

201

ki

~

74

uM

-4.130768

MOAD

Ki~74.0uM

P0A731,P0A731,P0A731

Methylglyoxal synthase,Methylglyoxal synthase,Methylglyoxal synthase

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

153.006

-3.4184

112.55

3

9

0

6

0.389879

1s9t

1.8

2,005

QUS

A

1001

ki

=

253

nM

-6.596879

MOAD

Ki=253.0nM

P42260

Glutamate receptor, ionotropic kainate 2

[NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-]

189.127

-4.51

135.77

3

13

2

6

0.493327

1s9t

1.8

2,005

QUS

B

1002

ki

=

253

nM

-6.596879

MOAD

Ki=253.0nM

P42260

Glutamate receptor, ionotropic kainate 2

[NH3+][C@@H](Cn1oc(=O)[nH]c1=O)C(=O)[O-]

189.127

-4.51

135.77

3

13

2

6

0.493327

1sa1

4.2

2,004

POD

B

700

ic50

=

460

nM

-6.337242

BindingDB

IC50=460nM

Q2HJ86,Q6B856

Tubulin alpha chain,Tubulin beta chain

COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

414.41

2.4092

92.68

4

30

1

8

0.762917

1sa1

4.2

2,004

POD

D

701

ic50

=

460

nM

-6.337242

BindingDB

IC50=460nM

Q2HJ86,Q6B856

Tubulin alpha chain,Tubulin beta chain

COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

414.41

2.4092

92.68

4

30

1

8

0.762917

1sa4

2.1

2,004

JAN

B

441

ic50

=

0.86

nM

-9.065502

BindingDB

IC50=0.860nM

P49354,P49356

Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit,Protein farnesyltransferase beta subunit

Cn1cncc1[C@@]([NH3+])(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C

490.414

4.7796

67.46

4

34

1

4

0.394199

1sa4

2.1

2,004

FPP

B

440

kd

=

2

nM

-8.69897

BindingDB

Kd=2.0nM

P49354,P49356

Protein farnesyltransferase/geranylgeranyltransferase type I alpha subunit,Protein farnesyltransferase beta subunit

CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-]

379.306

2.7359

121.78

11

24

0

7

0.399452

1sb1

1.9

2,004

165

H

1001

ki

=

128

nM

-6.89279

MOAD

Ki=128.0nM

P00734,P00734

Prothrombin,Prothrombin

Nc1nc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC3CCCCC3)NS(=O)(=O)Cc3ccccc3)cc2s1

569.753

4.2666

134.49

9

39

3

7

0.352412

1sbg

2.3

1,994

IM1

A

400

ki

=

18

nM

-7.744727

MOAD

Ki=18.0nM

P03366,P03366

HIV-1 PROTEASE,HIV-1 PROTEASE

CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ncc[nH]1

534.701

4.9689

116.34

12

39

4

5

0.261858

1sbr

2.3

2,004

VIB

A

502

kd

~

10

uM

-5

MOAD

Kd~10.0uM

O34911,O34911

ykoF,ykoF

Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1

265.362

0.60774

75.91

4

18

2

5

0.794127

1sbr

2.3

2,004

VIB

A

501

kd

~

10

uM

-5

MOAD

Kd~10.0uM

O34911,O34911

ykoF,ykoF

Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1

265.362

0.60774

75.91

4

18

2

5

0.794127

1sbr

2.3

2,004

VIB

B

504

kd

~

10

uM

-5

MOAD

Kd~10.0uM

O34911,O34911

ykoF,ykoF

Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1

265.362

0.60774

75.91

4

18

2

5

0.794127

1sbr

2.3

2,004

VIB

B

503

kd

~

10

uM

-5

MOAD

Kd~10.0uM

O34911,O34911

ykoF,ykoF

Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1

265.362

0.60774

75.91

4

18

2

5

0.794127

1sc8

2.4

2,004

2IN

U

300

ki

=

0.036

uM

-7.443697

MOAD

Ki=0.036uM

P00749

plasminogen activator, urokinase

NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1

448.525

-2.6361

176.21

11

31

6

5

0.161714

1sdt

1.3

2,004

MK1

B

902

ki

=

540

pM

-9.267606

MOAD

Ki=540.0pM

P03367,P03367

protease RETROPEPSIN,protease RETROPEPSIN

CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O

614.811

1.4498

119.23

11

45

5

6

0.223265

1sdu

1.25

2,004

MK1

B

902

ki

=

86

pM

-10.065502

MOAD

Ki=86.0pM

P03367,P03367

protease RETROPEPSIN,protease RETROPEPSIN

CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O

614.811

1.4498

119.23

11

45

5

6

0.223265

1sdv

1.4

2,004

MK1

B

902

ki

=

1,810

pM

-8.742321

MOAD

Ki=1810.0pM

P03367,P03367

protease RETROPEPSIN,protease RETROPEPSIN

CC(C)(C)NC(=O)[C@@H]1C[N@H+](Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O

614.811

1.4498

119.23

11

45

5

6

0.223265