StructureCloud/HiQBind · Datasets at Hugging Face

1q6c

1.86

2,004

GLC-GLC

B

1-2

kd

=

5.1

mM

-2.29243

MOAD

Kd=5.1mM

P10538

beta-amylase

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

342.297

-5.3972

189.53

4

23

8

11

0.243258

1q6d

2.0

2,004

GLC-GLC

B

1-2

kd

=

0.46

mM

-3.337242

MOAD

Kd=0.46mM

P10538

beta-amylase

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

342.297

-5.3972

189.53

4

23

8

11

0.243258

1q6d

2.0

2,004

BGC-GLC

C

1-2

kd

=

0.46

mM

-3.337242

MOAD

Kd=0.46mM

P10538

beta-amylase

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

342.297

-5.3972

189.53

4

23

8

11

0.243258

1q6e

1.95

2,004

GLC-GLC

B

1-2

kd

=

2.4

mM

-2.619789

MOAD

Kd=2.4mM

P10538

beta-amylase

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

342.297

-5.3972

189.53

4

23

8

11

0.243258

1q6e

1.95

2,004

BGC-GLC

C

1-2

kd

=

2.4

mM

-2.619789

MOAD

Kd=2.4mM

P10538

beta-amylase

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

342.297

-5.3972

189.53

4

23

8

11

0.243258

1q6g

2.0

2,004

GLC-GLC

B

1-2

kd

=

8.8

mM

-2.055517

MOAD

Kd=8.8mM

P10538

beta-amylase

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

342.297

-5.3972

189.53

4

23

8

11

0.243258

1q6g

2.0

2,004

BGC-GLC

C

1-2

kd

=

8.8

mM

-2.055517

MOAD

Kd=8.8mM

P10538

beta-amylase

OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O

342.297

-5.3972

189.53

4

23

8

11

0.243258

1q6j

2.2

2,003

335

A

301

ic50

=

0.016

uM

-7.79588

MOAD

ic50=0.016uM

P18031

Protein-tyrosine phosphatase, non-receptor type 1

O=P([O-])([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2ccccc2)n2nnc3ccccc32)cc1

645.442

3.5863

157.09

10

44

0

9

0.164818

1q6m

2.2

2,003

P27

A

301

ic50

=

0.013

uM

-7.886057

MOAD

ic50=0.013uM

P18031

Protein-tyrosine phosphatase, non-receptor type 1

O=P([O-])([O-])C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)([O-])[O-])cc2)(c2ccc(F)c(F)c2)n2nnc3ccccc32)cc1

681.422

3.8645

157.09

10

46

0

9

0.158941

1q6n

2.1

2,003

P90

A

801

ic50

=

0.023

uM

-7.638272

MOAD

ic50=0.023uM

P18031,P18031

Protein-tyrosine phosphatase, non-receptor type 1,Protein-tyrosine phosphatase, non-receptor type 1

O=P([O-])([O-])C(F)(F)c1ccc(C[C@](C/C=C/c2ccccc2)(c2nc3ccccc3s2)n2nnc3ccccc32)cc1

600.587

6.0938

106.79

9

42

0

8

0.185942

1q6n

2.1

2,003

P90

B

1301

ic50

=

0.023

uM

-7.638272

MOAD

ic50=0.023uM

P18031,P18031

Protein-tyrosine phosphatase, non-receptor type 1,Protein-tyrosine phosphatase, non-receptor type 1

O=P([O-])([O-])C(F)(F)c1ccc(C[C@](C/C=C/c2ccccc2)(c2nc3ccccc3s2)n2nnc3ccccc32)cc1

600.587

6.0938

106.79

9

42

0

8

0.185942

1q6p

2.3

2,003

213

A

801

ic50

=

3

nM

-8.522879

MOAD

ic50=3.0nM

P18031,P18031

Protein-tyrosine phosphatase, non-receptor type 1,Protein-tyrosine phosphatase, non-receptor type 1

O=P([O-])([O-])c1cccc(-c2ccc(C[C@@](Cc3ccc(C(F)(F)P(=O)([O-])[O-])cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1

671.533

3.8293

157.09

10

47

0

9

0.199046

1q6p

2.3

2,003

213

B

1301

ic50

=

3

nM

-8.522879

MOAD

ic50=3.0nM

P18031,P18031

Protein-tyrosine phosphatase, non-receptor type 1,Protein-tyrosine phosphatase, non-receptor type 1

O=P([O-])([O-])c1cccc(-c2ccc(C[C@@](Cc3ccc(C(F)(F)P(=O)([O-])[O-])cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1

671.533

3.8293

157.09

10

47

0

9

0.199046

1q6s

2.2

2,003

214

B

1301

ic50

=

12

nM

-7.920819

MOAD

ic50=12.0nM

P18031,P18031

Protein-tyrosine phosphatase, non-receptor type 1,Protein-tyrosine phosphatase, non-receptor type 1

Cc1ccc2cc(-c3ccc(C[C@@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)([O-])[O-])c2n1

736.608

4.68592

169.98

10

52

0

10

0.180965

1q6s

2.2

2,003

214

A

801

ic50

=

12

nM

-7.920819

MOAD

ic50=12.0nM

P18031,P18031

Protein-tyrosine phosphatase, non-receptor type 1,Protein-tyrosine phosphatase, non-receptor type 1

Cc1ccc2cc(-c3ccc(C[C@@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)([O-])[O-])c2n1

736.608

4.68592

169.98

10

52

0

10

0.180965

1q6t

2.3

2,003

600

A

801

ic50

=

5

nM

-8.30103

MOAD

ic50=5.0nM

P18031,P18031

Protein-tyrosine phosphatase, non-receptor type 1,Protein-tyrosine phosphatase, non-receptor type 1

CO[C@@H](CC(C)C)c1ccc2cc(-c3ccc(C[C@@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)([O-])[O-])c2n1

822.742

6.1111

179.21

14

58

0

11

0.116258

1q6t

2.3

2,003

600

B

1301

ic50

=

5

nM

-8.30103

MOAD

ic50=5.0nM

P18031,P18031

Protein-tyrosine phosphatase, non-receptor type 1,Protein-tyrosine phosphatase, non-receptor type 1

CO[C@@H](CC(C)C)c1ccc2cc(-c3ccc(C[C@@](Cc4ccc(C(F)(F)P(=O)([O-])[O-])cc4)(c4ccccc4)n4nnc5ccccc54)cc3)cc(P(=O)([O-])[O-])c2n1

822.742

6.1111

179.21

14

58

0

11

0.116258

1q72

1.7

2,003

COC

H

401

kd

=

0.000012

M

-4.910095

MOAD

Kd=1.23e-05M

null

COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1[N@H+]2C

304.366

0.4506

57.04

3

22

1

4

0.823989

1q7a

1.6

2,004

OPB

A

124

kd

=

0

M

-7.19382

MOAD

Kd=6.4e-08M

P59071

Phospholipase A2 VRV-PL-VIIIa

CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O

324.38

3.4934

60.85

5

24

1

3

0.856459

1q7b

2.05

2,004

NAP

D

4901

kd

=

3.5

uM

-5.455932

MOAD

Kd=3.5uM

P0AEK2,P0AEK2

3-oxoacyl-[acyl-carrier protein] reductase,3-oxoacyl-[acyl-carrier protein] 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

1q7b

2.05

2,004

NAP

B

2901

kd

=

3.5

uM

-5.455932

MOAD

Kd=3.5uM

P0AEK2,P0AEK2

3-oxoacyl-[acyl-carrier protein] reductase,3-oxoacyl-[acyl-carrier protein] 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

1q7b

2.05

2,004

NAP

A

1901

kd

=

3.5

uM

-5.455932

MOAD

Kd=3.5uM

P0AEK2,P0AEK2

3-oxoacyl-[acyl-carrier protein] reductase,3-oxoacyl-[acyl-carrier protein] 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

1q7b

2.05

2,004

NAP

C

3901

kd

=

3.5

uM

-5.455932

MOAD

Kd=3.5uM

P0AEK2,P0AEK2

3-oxoacyl-[acyl-carrier protein] reductase,3-oxoacyl-[acyl-carrier protein] 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

1q83

2.65

2,004

TZ5

A

1951

kd

=

0.00041

nM

-12.387216

BindingDB

Ki=0.410nM,Kd=0.00041nM

P21836

Acetylcholinesterase

Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21

661.878

8.0456

111.55

12

50

3

7

0.052903

1q83

2.65

2,004

TZ5

B

1952

kd

=

0.00041

nM

-12.387216

BindingDB

Ki=0.410nM,Kd=0.00041nM

P21836

Acetylcholinesterase

Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cnnn1CCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21

661.878

8.0456

111.55

12

50

3

7

0.052903

1q84

2.45

2,004

TZ4

A

951

ki

=

8,900

fM

-11.05061

MOAD

Ki=8900.0fM

P21836

Acetylcholinesterase

Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cn(CCNc3c4c(nc5ccccc35)CCCC4)nn1)c1cc(N)ccc21

661.878

8.0456

111.55

12

50

3

7

0.052903

1q84

2.45

2,004

TZ4

B

952

ki

=

8,900

fM

-11.05061

MOAD

Ki=8900.0fM

P21836

Acetylcholinesterase

Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCCCCc1cn(CCNc3c4c(nc5ccccc35)CCCC4)nn1)c1cc(N)ccc21

661.878

8.0456

111.55

12

50

3

7

0.052903

1q8t

2.0

2,003

Y27

A

930

kd

=

17.5

uM

-4.756962

MOAD

Kd=17.5uM

P00517,P61925

cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form

C[C@@H]([NH3+])[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1

248.35

1.4569

69.63

3

18

2

0.849822

1q8u

1.9

2,003

H52

A

962

kd

=

1.1

uM

-5.958607

MOAD

Kd=1.1uM

P00517,P63249

cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form

Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12

320.438

0.88952

66.88

2

22

1

3

0.893472

1q8u

1.9

2,003

H52

A

961

kd

=

1.1

uM

-5.958607

MOAD

Kd=1.1uM

P00517,P63249

cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form

Cc1cncc2cccc(S(=O)(=O)N3CCC[NH2+]C[C@@H]3C)c12

320.438

0.88952

66.88

2

22

1

3

0.893472

1q8w

2.2

2,003

M77

A

960

kd

=

5.7

uM

-5.244125

MOAD

Kd=5.7uM

P00517,P61926

cAMP-dependent protein kinase, alpha-catalytic subunit,cAMP-dependent protein kinase inhibitor, alpha form

O=S(=O)(c1cccc2cnccc12)N1CCC[NH2+]CC1

292.384

0.1926

66.88

2

20

1

3

0.859215

1q91

1.6

2,004

DPB

A

1

ki

=

70

uM

-4.154902

MOAD

Ki=70.0uM

Q9NPB1

5(3)-deoxyribonucleotidase

Cc1cn([C@H]2C[C@H]3O[C@](c4ccccc4)(P(=O)([O-])[O-])OC[C@H]3O2)c(=O)[nH]c1=O

408.303

-0.72788

145.74

3

28

1

9

0.654532

1q95

2.46

2,004

PAL

E

1005

ki

=

27

nM

-7.568636

MOAD

Ki=27.0nM

P0A786,P0A786

Aspartate carbamoyltransferase catalytic chain,Aspartate carbamoyltransferase catalytic chain

O=C([O-])C[C@H](NC(=O)CP(=O)([O-])[O-])C(=O)[O-]

251.087

-5.7252

172.55

6

16

1

8

0.454105

1q95

2.46

2,004

PAL

D

1004

ki

=

27

nM

-7.568636

MOAD

Ki=27.0nM

P0A786,P0A786

Aspartate carbamoyltransferase catalytic chain,Aspartate carbamoyltransferase catalytic chain

O=C([O-])C[C@H](NC(=O)CP(=O)([O-])[O-])C(=O)[O-]

251.087

-5.7252

172.55

6

16

1

8

0.454105

1q95

2.46

2,004

PAL

C

1003

ki

=

27

nM

-7.568636

MOAD

Ki=27.0nM

P0A786,P0A786

Aspartate carbamoyltransferase catalytic chain,Aspartate carbamoyltransferase catalytic chain

O=C([O-])C[C@H](NC(=O)CP(=O)([O-])[O-])C(=O)[O-]

251.087

-5.7252

172.55

6

16

1

8

0.454105

1q95

2.46

2,004

PAL

B

1002

ki

=

27

nM

-7.568636

MOAD

Ki=27.0nM

P0A786,P0A786

Aspartate carbamoyltransferase catalytic chain,Aspartate carbamoyltransferase catalytic chain

O=C([O-])C[C@H](NC(=O)CP(=O)([O-])[O-])C(=O)[O-]

251.087

-5.7252

172.55

6

16

1

8

0.454105

1q95

2.46

2,004

PAL

A

1001

ki

=

27

nM

-7.568636

MOAD

Ki=27.0nM

P0A786,P0A786

Aspartate carbamoyltransferase catalytic chain,Aspartate carbamoyltransferase catalytic chain

O=C([O-])C[C@H](NC(=O)CP(=O)([O-])[O-])C(=O)[O-]

251.087

-5.7252

172.55

6

16

1

8

0.454105

1q95

2.46

2,004

PAL

F

1006

ki

=

27

nM

-7.568636

MOAD

Ki=27.0nM

P0A786,P0A786

Aspartate carbamoyltransferase catalytic chain,Aspartate carbamoyltransferase catalytic chain

O=C([O-])C[C@H](NC(=O)CP(=O)([O-])[O-])C(=O)[O-]

251.087

-5.7252

172.55

6

16

1

8

0.454105

1q9d

2.35

2,003

OI1

B

406

ic50

=

1.87

uM

-5.728158

MOAD

ic50=1.87uM

P00636,P00636

Fructose-1,6-bisphosphatase,Fructose-1,6-bisphosphatase

CCC[C@@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]1Cc1ccc(O)cc1

541.648

3.3322

110.18

9

40

3

5

0.385059

1q9d

2.35

2,003

OI1

A

416

ic50

=

1.87

uM

-5.728158

MOAD

ic50=1.87uM

P00636,P00636

Fructose-1,6-bisphosphatase,Fructose-1,6-bisphosphatase

CCC[C@@H](C(=O)NCCc1ccc(O)cc1)N1C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]1Cc1ccc(O)cc1

541.648

3.3322

110.18

9

40

3

5

0.385059

1q9m

2.3

2,003

ROL

A

503

ic50

=

0.33

uM

-6.481486

MOAD

ic50=0.33uM

Q08499

cAMP-specific phosphodiesterase PDE4D2

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

275.348

2.6201

47.56

4

20

1

3

0.918549

1q9m

2.3

2,003

ROL

B

505

ic50

=

0.33

uM

-6.481486

MOAD

ic50=0.33uM

Q08499

cAMP-specific phosphodiesterase PDE4D2

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

275.348

2.6201

47.56

4

20

1

3

0.918549

1q9m

2.3

2,003

ROL

C

507

ic50

=

0.33

uM

-6.481486

MOAD

ic50=0.33uM

Q08499

cAMP-specific phosphodiesterase PDE4D2

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

275.348

2.6201

47.56

4

20

1

3

0.918549

1q9m

2.3

2,003

ROL

D

509

ic50

=

0.33

uM

-6.481486

MOAD

ic50=0.33uM

Q08499

cAMP-specific phosphodiesterase PDE4D2

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

275.348

2.6201

47.56

4

20

1

3

0.918549

1qan

2.4

2,000

SAH

A

501

ki

=

33

uM

-4.481486

MOAD

Ki=33.0uM

P13956

ERMC' METHYLTRANSFERASE

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

1qb1

1.8

2,000

974

A

300

ki

=

170

nM

-6.769551

MOAD

Ki=170.0nM

P00760

PROTEIN (TRYPSIN)

Cn1ccnc1-c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(N3CCC[C@@H](C(=O)[O-])C3)c2F)c1

564.549

1.4812

164.38

8

41

3

9

0.212376

1qb6

1.8

2,000

623

A

300

ki

=

870

nM

-6.060481

MOAD

Ki=870.0nM

P00760

PROTEIN (TRYPSIN)

Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc(C(N)=[NH2+])c2)c1F

399.401

0.18162

134.57

6

29

4

3

0.34652

1qb9

1.8

2,000

806

A

300

ki

=

36

nM

-7.443697

MOAD

Ki=36.0nM

P00760

PROTEIN (TRYPSIN)

CC(=[NH2+])N1CCC(Oc2ccc3c4ccccc4n(Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1

491.639

2.4811

94.6

5

37

3

2

0.260446

1qbn

1.8

2,000

688

A

300

ki

=

1,400

nM

-5.853872

MOAD

Ki=1400.0nM

P00760

PROTEIN (TRYPSIN)

NC(=[NH2+])c1ccc(O)c(Oc2cc(C(=O)[O-])cc(Oc3cccc(-c4ncc[nH]4)c3)n2)c1

431.408

0.5898

172

7

32

4

7

0.243037

1qbo

1.8

2,000

711

A

300

ki

=

18

nM

-7.744727

MOAD

Ki=18.0nM

P00760

PROTEIN (TRYPSIN)

CC(=[NH2+])N1CCC(Oc2ccc3[nH]c(C)[n+](Cc4ccc5ccc(C(N)=[NH2+])cc5c4)c3c2)CC1

457.602

0.45042

109.34

5

34

4

1

0.198458

1qbq

2.4

1,999

HFP

B

2001

ki

=

5

nM

-8.30103

MOAD

Ki=5.0nM

Q04631,Q02293

FPT ALPHA-SUBUNIT,FPT BETA-SUBUNIT

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

300.335

2.6377

83.42

8

20

1

4

0.551479

1qbr

1.8

1,997

XV6

A

638

ki

=

0.027

nM

-10.568636

MOAD

Ki=0.027nM

P04585,P04585

HIV-1 PROTEASE,HIV-1 PROTEASE

O=C(Nc1nccs1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1

758.926

6.4864

147.99

12

54

4

9

0.111654

1qbs

1.8

1,997

DMP

A

323

ki

=

0.34

nM

-9.468521

MOAD

Ki=0.34nM

P04585,P04585

HIV-1 PROTEASE,HIV-1 PROTEASE

O=C1N(Cc2ccc(CO)cc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccc(CO)cc1

566.698

4.0534

104.47

10

42

4

5

0.23193

1qbt

2.1

1,997

146

B

300

ki

=

0.024

nM

-10.619789

MOAD

Ki=0.024nM

P04585,P04585

HIV-1 PROTEASE,HIV-1 PROTEASE

O=C(Nc1nc2ccccc2[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4nc5ccccc5[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1

824.942

7.326

179.57

12

62

6

7

0.074695

1qbu

1.8

1,997

846

B

300

ki

=

0.058

nM

-10.236572

MOAD

Ki=0.058nM

P04585,P04585

HIV-1 PROTEASE,HIV-1 PROTEASE

O=C(Nc1nccs1)c1cccc(CN2C(=O)N(CC3CC3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1

596.753

4.9874

106

10

43

3

6

0.239365

1qbv

1.8

1,999

PPX

H

907

ki

=

4,100

nM

-5.387216

MOAD

Ki=4100.0nM

P00734,P00734

THROMBIN (HEAVY CHAIN),THROMBIN (LIGHT CHAIN)

[NH3+][C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCCNc1ccncc1

382.488

0.4539

101.97

8

28

3

4

0.577176

1qca

2.2

1,995

FUA

A

221

ki

=

5.4

uM

-5.267606

MOAD

Ki=5.4uM

P00484

TYPE III CHLORAMPHENICOL ACETYLTRANSFERASE

CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-]

515.711

4.3314

106.89

5

37

2

6

0.320625

1qds

2.0

2,000

PGA

A

350

ki

=

0.048

mM

-4.318759

MOAD

Ki=0.048mM

P48499

TRIOSEPHOSPHATE ISOMERASE

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

153.006

-3.4184

112.55

3

9

0

6

0.389879

1qf0

2.2

1,999

TI2

A

317

ki

=

42

nM

-7.376751

MOAD

Ki=42.0nM

P00800

PROTEIN (THERMOLYSIN)

O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1

491.589

1.438

118.56

11

35

4

6

0.302857

1qf1

2.0

1,999

TI1

A

317

ki

=

48

nM

-7.318759

MOAD

Ki=48.0nM

P00800

PROTEIN (THERMOLYSIN)

CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-]

379.502

0.8472

98.33

11

26

3

5

0.39205

1qf2

2.06

1,999

TI3

A

317

ki

=

1,200

nM

-5.920819

MOAD

Ki=1200.0nM

P00800

PROTEIN (THERMOLYSIN)

O=C(NCC(=O)N1[C@@H](c2ccccc2)CC[C@H]1C(=O)[O-])[C@@H](S)Cc1ccccc1

411.503

1.1259

89.54

7

29

2

5

0.668627

1qf4

2.2

1,999

RPD

A

435

ic50

=

0.665

uM

-6.177178

MOAD

ic50=0.665uM

P0A7D4

PROTEIN (ADENYLOSUCCINATE SYNTHETASE)

O=C([O-])[C@@H](CCCN1C(=O)N[C@@]2(O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C1=O)N(O)CO

456.277

-6.2599

255.35

10

30

5

14

0.088678

1qf5

2.0

1,999

RPL

A

435

ic50

=

0.043

uM

-7.366532

MOAD

ic50=0.043uM

P0A7D4

PROTEIN (ADENYLOSUCCINATE SYNTHETASE)

O=C([O-])[C@H](CCCN1C(=O)N[C@@]2(O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C1=O)N(O)CO

456.277

-6.2599

255.35

10

30

5

14

0.088678

1qft

1.25

2,000

HSM

A

176

kd

=

1.7

nM

-8.769551

MOAD

Kd=1.7nM

O77421

PROTEIN (FEMALE-SPECIFIC HISTAMINE BINDING PROTEIN 2)

[NH3+]CCc1c[nH]cn1

112.156

-0.8059

56.32

2

8

2

1

0.516436

1qft

1.25

2,000

HSM

A

177

kd

=

1.7

nM

-8.769551

MOAD

Kd=1.7nM

O77421

PROTEIN (FEMALE-SPECIFIC HISTAMINE BINDING PROTEIN 2)

[NH3+]CCc1c[nH]cn1

112.156

-0.8059

56.32

2

8

2

1

0.516436

1qft

1.25

2,000

HSM

B

177

kd

=

1.7

nM

-8.769551

MOAD

Kd=1.7nM

O77421

PROTEIN (FEMALE-SPECIFIC HISTAMINE BINDING PROTEIN 2)

[NH3+]CCc1c[nH]cn1

112.156

-0.8059

56.32

2

8

2

1

0.516436

1qft

1.25

2,000

HSM

B

176

kd

=

1.7

nM

-8.769551

MOAD

Kd=1.7nM

O77421

PROTEIN (FEMALE-SPECIFIC HISTAMINE BINDING PROTEIN 2)

[NH3+]CCc1c[nH]cn1

112.156

-0.8059

56.32

2

8

2

1

0.516436

1qfy

1.8

1,999

NAP

A

310

kd

<

0.2

uM

-6.69897

MOAD

Kd<0.2uM

P10933

PROTEIN (FERREDOXIN: NADP+ 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

1qfy

1.8

1,999

NAP

B

810

kd

<

0.2

uM

-6.69897

MOAD

Kd<0.2uM

P10933

PROTEIN (FERREDOXIN: NADP+ 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

1qg6

1.9

1,999

TCL

D

604

kd

=

22

pM

-10.657577

MOAD

Kd=22.0pM

P0AEK4,P0AEK4,P0AEK4

PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE),PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE),PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE)

Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

289.545

5.1447

29.46

2

17

1

2

0.828685

1qg6

1.9

1,999

TCL

C

603

kd

=

22

pM

-10.657577

MOAD

Kd=22.0pM

P0AEK4,P0AEK4,P0AEK4

PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE),PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE),PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE)

Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

289.545

5.1447

29.46

2

17

1

2

0.828685

1qg6

1.9

1,999

TCL

B

602

kd

=

22

pM

-10.657577

MOAD

Kd=22.0pM

P0AEK4,P0AEK4,P0AEK4

PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE),PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE),PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE)

Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

289.545

5.1447

29.46

2

17

1

2

0.828685

1qg6

1.9

1,999

TCL

A

601

kd

=

22

pM

-10.657577

MOAD

Kd=22.0pM

P0AEK4,P0AEK4,P0AEK4

PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE),PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE),PROTEIN (ENOYL-[ACYL-CARRIER PROTEIN] REDUCTASE)

Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl

289.545

5.1447

29.46

2

17

1

2

0.828685

1qhc

1.7

1,999

PUA

B

902

ki

=

27

nM

-7.568636

MOAD

Ki=27.0nM

P61823

PROTEIN (RIBONUCLEASE A)

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O

791.302

-6.0811

415.96

14

50

3

26

0.127862

1qhc

1.7

1,999

PUA

A

901

ki

=

27

nM

-7.568636

MOAD

Ki=27.0nM

P61823

PROTEIN (RIBONUCLEASE A)

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[C@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@H]1O

791.302

-6.0811

415.96

14

50

3

26

0.127862

1qin

2.0

1,999

GIP

A

300

ki

=

10

nM

-8

MOAD

Ki=10.0nM

Q04760,Q04760

PROTEIN (LACTOYLGLUTATHIONE LYASE),PROTEIN (LACTOYLGLUTATHIONE LYASE)

[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H](O)N(O)c1ccc(I)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]

569.354

-4.0126

209.8

13

31

5

10

0.088291

1qin

2.0

1,999

GIP

B

400

ki

=

10

nM

-8

MOAD

Ki=10.0nM

Q04760,Q04760

PROTEIN (LACTOYLGLUTATHIONE LYASE),PROTEIN (LACTOYLGLUTATHIONE LYASE)

[NH3+][C@@H](CCC(=O)N[C@@H](CS[C@@H](O)N(O)c1ccc(I)cc1)C(=O)NCC(=O)[O-])C(=O)[O-]

569.354

-4.0126

209.8

13

31

5

10

0.088291

1qj1

2.0

2,000

ASP-LEU

I

55-64

ic50

=

9

nM

-8.045757

MOAD

ic50=9.0nM

P00734,P00734

THROMBIN,THROMBIN

CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)[O-]

1,357.369

-11.1068

587.96

42

95

9

25

0.022011

1qji

2.14

2,000

PKF

A

1202

ki

=

14

uM

-4.853872

MOAD

Ki=14.0uM

P07584

ASTACIN

COC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N[P@@](=O)([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1

742.811

1.0651

214.15

17

52

4

9

0.102799

1qk3

1.65

1,999

5GP

A

300

kd

=

7.1

uM

-5.148742

MOAD

Kd=7.1uM

Q26997,Q26997

HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE,HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE

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

361.207

-3.8337

211.7

4

24

4

12

0.387047

1qk3

1.65

1,999

5GP

B

300

kd

=

7.1

uM

-5.148742

MOAD

Kd=7.1uM

Q26997,Q26997

HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE,HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE

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

361.207

-3.8337

211.7

4

24

4

12

0.387047

1qk3

1.65

1,999

5GP

C

300

kd

=

7.1

uM

-5.148742

MOAD

Kd=7.1uM

Q26997

HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE

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

361.207

-3.8337

211.7

4

24

4

12

0.387047

1qk3

1.65

1,999

5GP

D

300

kd

=

7.1

uM

-5.148742

MOAD

Kd=7.1uM

Q26997

HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE

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

361.207

-3.8337

211.7

4

24

4

12

0.387047

1qk4

1.9

1,999

IMP

C

300

kd

=

61

uM

-4.21467

MOAD

Kd=61.0uM

Q26997

HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE

O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

346.192

-3.4159

185.68

4

23

3

11

0.470622

1qk4

1.9

1,999

IMP

A

300

kd

=

61

uM

-4.21467

MOAD

Kd=61.0uM

Q26997

HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE

O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

346.192

-3.4159

185.68

4

23

3

11

0.470622

1qk4

1.9

1,999

IMP

B

300

kd

=

61

uM

-4.21467

MOAD

Kd=61.0uM

Q26997

HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE

O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

346.192

-3.4159

185.68

4

23

3

11

0.470622

1qk4

1.9

1,999

IMP

D

300

kd

=

61

uM

-4.21467

MOAD

Kd=61.0uM

Q26997

HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE

O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

346.192

-3.4159

185.68

4

23

3

11

0.470622

1qka

1.8

1,999

LYS-LYS

B

1-3

kd

=

1,200

nM

-5.920819

MOAD

Kd=1200.0nM

P06202

PERIPLASMIC OLIGOPEPTIDE-BINDING PROTEIN

NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]

433.578

-7.4156

244.89

17

30

8

4

0.062781

1qkb

1.8

1,999

LYS-LYS

B

1-3

kd

=

45

nM

-7.346787

MOAD

Kd=45.0nM

P06202

PERIPLASMIC OLIGOPEPTIDE-BINDING PROTEIN

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

375.514

-4.2032

181.25

14

26

5

4

0.193073

1qkm

1.8

2,000

GEN

A

600

ki

=

24

nM

-7.619789

BindingDB

IC50=10nM,EC50=28nM,Ki=24nM

Q92731

ESTROGEN RECEPTOR BETA

O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12

270.24

2.5768

90.9

1

20

3

5

0.631833

1qkt

2.2

2,000

EST

A

600

kd

=

0.92

nM

-9.036212

MOAD

Kd=0.92nM

P03372

ESTRADIOL RECEPTOR

C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O

272.388

3.6092

40.46

0

20

2

0.75717

1qku

3.2

2,000

EST

B

600

kd

=

0.2

nM

-9.69897

BindingDB

IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM

P03372

ESTRADIOL RECEPTOR

C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O

272.388

3.6092

40.46

0

20

2

0.75717

1qku

3.2

2,000

EST

A

600

kd

=

0.2

nM

-9.69897

BindingDB

IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM

P03372

ESTRADIOL RECEPTOR

C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O

272.388

3.6092

40.46

0

20

2

0.75717

1qku

3.2

2,000

EST

C

600

kd

=

0.2

nM

-9.69897

BindingDB

IC50=1.3nM,Kd=0.2nM,EC50=0.75nM,Ki=0.21nM

P03372

ESTRADIOL RECEPTOR

C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O

272.388

3.6092

40.46

0

20

2

0.75717

1ql7

2.1

2,000

ZEN

A

999

kd

=

15

uM

-4.823909

MOAD

Kd=15.0uM

P00760

TRYPSIN

O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1

499.036

3.6377

73.82

4

34

0

5

0.548797

1ql9

2.3

2,000

ZEN

A

999

ki

=

4.45

uM

-5.35164

MOAD

Ki=4.45uM

P00763

TRYPSIN

O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1

499.036

3.6377

73.82

4

34

0

5

0.548797

1qlt

2.2

1,999

FAD

B

600

kd

=

4.6

mM

-2.337242

MOAD

Kd=4.6mM

P56216

VANILLYL-ALCOHOL OXIDASE

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

1qlt

2.2

1,999

FAD

A

600

kd

=

4.6

mM

-2.337242

MOAD

Kd=4.6mM

P56216

VANILLYL-ALCOHOL OXIDASE

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

1qpb

2.4

2,000

PYM

B

602

kd

=

44

mM

-1.356547

MOAD

Kd=44.0mM

P06169,P06169

PYRUVATE DECARBOXYLASE (FORM B),PYRUVATE DECARBOXYLASE (FORM B)

CC(=O)C(N)=O

87.078

-0.9393

60.16

1

6

1

2

0.41944

1qpb

2.4

2,000

PYM

A

602

kd

=

44

mM

-1.356547

MOAD

Kd=44.0mM

P06169

PYRUVATE DECARBOXYLASE (FORM B)

CC(=O)C(N)=O

87.078

-0.9393

60.16

1

6

1

2

0.41944