StructureCloud/HiQBind · Datasets at Hugging Face

1f92

2.6

2,001

UKP

A

300

ki

=

640

nM

-6.19382

BindingDB

Ki=640nM

P00749

UROKINASE-TYPE PLASMINOGEN ACTIVATOR

CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(N)=[NH2+])c2)C(=O)N2CCN(C(=O)CC[NH3+])CC2)c(C(C)C)c1

614.857

0.7136

166.04

12

43

4

0.203916

1f9g

2.0

2,001

ASC

A

950

ki

=

53

mM

-1.275724

MOAD

Ki=53.0mM

Q54873

HYALURONATE LYASE

O=C1O[C@H]([C@H](O)CO)C([O-])=C1O

175.116

-2.6051

110.05

2

12

3

6

0.396612

1fao

1.8

2,000

4IP

A

274

kd

=

0.043

uM

-7.366532

MOAD

Kd=0.043uM

Q9UN19

DUAL ADAPTOR OF PHOSPHOTYROSINE AND 3-PHOSPHOINOSITIDES

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

492.008

-8.4226

330.14

8

28

2

18

0.296895

1fap

2.7

1,997

RAP

A

108

kd

=

0.6

nM

-9.221849

BindingDB

IC50=>10000nM,Kd=0.600000nM

P62942,P42345

FK506-BINDING PROTEIN,FRAP

CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C

914.187

6.1806

195.43

6

65

3

13

0.155511

1fax

3.0

1,997

DX9

A

265

ki

=

41

nM

-7.387216

BindingDB

Ki=41nM,IC50=70nM

P00742,P00742

FACTOR XA,FACTOR XA

CC(=[NH2+])N1CC[C@H](Oc2ccc([C@H](Cc3ccc4ccc(C(N)=[NH2+])cc4c3)C(=O)[O-])cc2)C1

445.543

-0.989

129.8

7

33

3

0.317661

1fby

2.25

2,000

9CR

B

1500

kd

=

1.5

nM

-8.823909

MOAD

Kd=1.5nM

P19793,P19793

RETINOIC ACID RECEPTOR RXR-ALPHA,RETINOIC ACID RECEPTOR RXR-ALPHA

CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1

299.434

4.2679

40.13

5

22

0

2

0.561654

1fby

2.25

2,000

9CR

A

500

kd

=

1.5

nM

-8.823909

MOAD

Kd=1.5nM

P19793

RETINOIC ACID RECEPTOR RXR-ALPHA

CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1

299.434

4.2679

40.13

5

22

0

2

0.561654

1fch

2.2

2,000

TYR-LEU

C

1-5

kd

=

70

nM

-7.154902

MOAD

Kd=70.0nM

P50542

PEROXISOMAL TARGETING SIGNAL 1 RECEPTOR

CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]

638.743

-5.0496

295.36

21

45

9

0.058131

1fch

2.2

2,000

TYR-LEU

D

1-5

kd

=

70

nM

-7.154902

MOAD

Kd=70.0nM

P50542,P50542

PEROXISOMAL TARGETING SIGNAL 1 RECEPTOR,PEROXISOMAL TARGETING SIGNAL 1 RECEPTOR

CC(C)C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]([NH3+])Cc1ccc(O)cc1)C(=O)[O-]

638.743

-5.0496

295.36

21

45

9

0.058131

1fcx

1.47

2,000

184

A

450

kd

=

64

nM

-7.19382

MOAD

Kd=64.0nM

P13631

RETINOIC ACID RECEPTOR GAMMA-1

CC1(C)CCC(C)(C)c2cc([C@@H](O)c3ccc4cc(C(=O)[O-])ccc4c3)ccc21

387.499

4.634

60.36

3

29

1

3

0.712477

1fcy

1.3

2,000

564

A

450

kd

=

3

nM

-8.522879

MOAD

Kd=3.0nM

P13631

RETINOIC ACID RECEPTOR GAMMA-1

CC1(C)CCC(C)(C)c2cc(C(=O)c3ccc4cc(C(=O)[O-])ccc4c3)ccc21

385.483

4.7833

57.2

3

29

0

3

0.609607

1fcz

1.38

2,000

156

A

450

kd

=

0.6

nM

-9.221849

MOAD

Kd=0.6nM

P13631

RETINOIC ACID RECEPTOR GAMMA-1

CC1(C)CCC(C)(C)c2cc(C(=O)/C=C/c3ccc(C(=O)[O-])cc3)ccc21

361.461

4.2952

57.2

4

27

0

3

0.602677

1fd0

1.38

2,002

254

A

450

kd

~

4

nM

-8.39794

MOAD

Kd~4.0nM

P13631

RETINOIC ACID RECEPTOR GAMMA-1

CC1(C)CCC(C)(C)c2cc(/C(=N/O)c3ccc4cc(C(=O)[O-])ccc4c3)ccc21

400.498

4.7789

72.72

3

30

1

4

0.390644

1fd7

1.8

2,000

AI1

L

104

ic50

=

14

mM

-1.853872

MOAD

ic50=14.0mM

P32890,P32890

HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN

O=C(NCc1ccccc1)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1

389.404

-0.2047

128.48

6

28

5

7

0.462608

1fd7

1.8

2,000

AI1

D

104

ic50

=

14

mM

-1.853872

MOAD

ic50=14.0mM

P32890,P32890

HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN

O=C(NCc1ccccc1)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1

389.404

-0.2047

128.48

6

28

5

7

0.462608

1fd7

1.8

2,000

AI1

E

104

ic50

=

14

mM

-1.853872

MOAD

ic50=14.0mM

P32890,P32890

HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN

O=C(NCc1ccccc1)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1

389.404

-0.2047

128.48

6

28

5

7

0.462608

1fd7

1.8

2,000

AI1

F

104

ic50

=

14

mM

-1.853872

MOAD

ic50=14.0mM

P32890,P32890

HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN

O=C(NCc1ccccc1)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1

389.404

-0.2047

128.48

6

28

5

7

0.462608

1fd7

1.8

2,000

AI1

G

104

ic50

=

14

mM

-1.853872

MOAD

ic50=14.0mM

P32890,P32890

HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN

O=C(NCc1ccccc1)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1

389.404

-0.2047

128.48

6

28

5

7

0.462608

1fd7

1.8

2,000

AI1

H

104

ic50

=

14

mM

-1.853872

MOAD

ic50=14.0mM

P32890,P32890

HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN

O=C(NCc1ccccc1)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1

389.404

-0.2047

128.48

6

28

5

7

0.462608

1fd7

1.8

2,000

AI1

M

104

ic50

=

14

mM

-1.853872

MOAD

ic50=14.0mM

P32890,P32890

HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN

O=C(NCc1ccccc1)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1

389.404

-0.2047

128.48

6

28

5

7

0.462608

1fd7

1.8

2,000

AI1

N

104

ic50

=

14

mM

-1.853872

MOAD

ic50=14.0mM

P32890,P32890

HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN

O=C(NCc1ccccc1)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1

389.404

-0.2047

128.48

6

28

5

7

0.462608

1fd7

1.8

2,000

AI1

O

104

ic50

=

14

mM

-1.853872

MOAD

ic50=14.0mM

P32890,P32890

HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN

O=C(NCc1ccccc1)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1

389.404

-0.2047

128.48

6

28

5

7

0.462608

1fd7

1.8

2,000

AI1

P

104

ic50

=

14

mM

-1.853872

MOAD

ic50=14.0mM

P32890,P32890

HEAT-LABILE ENTEROTOXIN B CHAIN,HEAT-LABILE ENTEROTOXIN B CHAIN

O=C(NCc1ccccc1)c1cccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1

389.404

-0.2047

128.48

6

28

5

7

0.462608

1fdq

2.1

2,001

HXA

A

133

kd

=

53.4

nM

-7.272459

MOAD

Kd=53.4nM

O15540

FATTY ACID-BINDING PROTEIN, BRAIN

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-]

327.488

5.2142

40.13

14

24

0

2

0.410631

1fdq

2.1

2,001

HXA

B

633

kd

=

53.4

nM

-7.272459

MOAD

Kd=53.4nM

O15540

FATTY ACID-BINDING PROTEIN, BRAIN

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-]

327.488

5.2142

40.13

14

24

0

2

0.410631

1ffy

2.2

2,000

MRC

A

1993

ic50

=

20,000

nM

-4.69897

BindingDB

IC50=20000nM

P41972

ISOLEUCYL-TRNA SYNTHETASE

C/C(=C\C(=O)OCCCCCCCCC(=O)[O-])C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O

499.621

1.2578

148.88

16

35

3

9

0.123432

1fgi

2.5

1,998

SU1

B

1000

ic50

=

30

nM

-7.522879

BindingDB

IC50=30nM

P11362

FGF RECEPTOR 1

Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)[O-]

295.318

1.49832

85.02

4

22

2

3

0.838181

1fgi

2.5

1,998

SU1

A

1001

ic50

=

30

nM

-7.522879

BindingDB

IC50=30nM

P11362

FGF RECEPTOR 1

Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)[O-]

295.318

1.49832

85.02

4

22

2

3

0.838181

1fhw

1.9

2,000

I5P

A

1001

kd

=

0.33

uM

-6.481486

MOAD

Kd=0.33uM

O08967,O08967

GUANINE NUCLEOTIDE EXCHANGE FACTOR AND INTEGRIN BINDING PROTEIN HOMOLOG GRP1,GUANINE NUCLEOTIDE EXCHANGE FACTOR AND INTEGRIN BINDING PROTEIN HOMOLOG GRP1

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

569.971

-9.5696

382.33

10

32

1

21

0.238117

1fhw

1.9

2,000

I5P

B

1002

kd

=

0.33

uM

-6.481486

MOAD

Kd=0.33uM

O08967,O08967

GUANINE NUCLEOTIDE EXCHANGE FACTOR AND INTEGRIN BINDING PROTEIN HOMOLOG GRP1,GUANINE NUCLEOTIDE EXCHANGE FACTOR AND INTEGRIN BINDING PROTEIN HOMOLOG GRP1

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

569.971

-9.5696

382.33

10

32

1

21

0.238117

1fhx

2.5

2,000

4IP

A

1001

kd

=

0.027

uM

-7.568636

MOAD

Kd=0.027uM

O08967,O08967

GUANINE NUCLEOTIDE EXCHANGE FACTOR AND INTEGRIN BINDING PROTEIN HOMOLOG GRP1,GUANINE NUCLEOTIDE EXCHANGE FACTOR AND INTEGRIN BINDING PROTEIN HOMOLOG GRP1

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

492.008

-8.4226

330.14

8

28

2

18

0.296895

1fhx

2.5

2,000

4IP

B

1002

kd

=

0.027

uM

-7.568636

MOAD

Kd=0.027uM

O08967,O08967

GUANINE NUCLEOTIDE EXCHANGE FACTOR AND INTEGRIN BINDING PROTEIN HOMOLOG GRP1,GUANINE NUCLEOTIDE EXCHANGE FACTOR AND INTEGRIN BINDING PROTEIN HOMOLOG GRP1

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

492.008

-8.4226

330.14

8

28

2

18

0.296895

1fiv

2.0

1,995

ACE-NH2

B

201-207

ki

=

260

nM

-6.585027

MOAD

Ki=260.0nM

P16088

FIV PROTEASE

CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)C(C)C

837.995

1.6906

248.95

22

61

7

9

0.060795

1fj4

2.35

2,000

TLM

A

500

kd

=

26

uM

-4.585027

MOAD

Kd=26.0uM

P0A953,P0A953

BETA-KETOACYL-[ACYL CARRIER PROTEIN] SYNTHASE I,BETA-KETOACYL-[ACYL CARRIER PROTEIN] SYNTHASE I

C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-]

209.29

1.7851

40.13

2

14

0

3

0.650836

1fj4

2.35

2,000

TLM

B

501

kd

=

26

uM

-4.585027

MOAD

Kd=26.0uM

P0A953,P0A953

BETA-KETOACYL-[ACYL CARRIER PROTEIN] SYNTHASE I,BETA-KETOACYL-[ACYL CARRIER PROTEIN] SYNTHASE I

C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-]

209.29

1.7851

40.13

2

14

0

3

0.650836

1fj4

2.35

2,000

TLM

C

502

kd

=

26

uM

-4.585027

MOAD

Kd=26.0uM

P0A953,P0A953

BETA-KETOACYL-[ACYL CARRIER PROTEIN] SYNTHASE I,BETA-KETOACYL-[ACYL CARRIER PROTEIN] SYNTHASE I

C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-]

209.29

1.7851

40.13

2

14

0

3

0.650836

1fj4

2.35

2,000

TLM

D

503

kd

=

26

uM

-4.585027

MOAD

Kd=26.0uM

P0A953,P0A953

BETA-KETOACYL-[ACYL CARRIER PROTEIN] SYNTHASE I,BETA-KETOACYL-[ACYL CARRIER PROTEIN] SYNTHASE I

C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1[O-]

209.29

1.7851

40.13

2

14

0

3

0.650836

1fj9

2.5

2,000

AMP

A

401

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE-1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fj9

2.5

2,000

AMP

B

411

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE-1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fjs

1.92

2,000

Z34

A

500

ki

=

0.11

nM

-9.958607

MOAD

Ki=0.11nM

P00742,P00742

COAGULATION FACTOR XA,COAGULATION FACTOR XA

CN1CC[NH+]=C1c1cccc(Oc2nc(Oc3cc(C(N)=[NH2+])ccc3O)c(F)c(N(C)CC(=O)[O-])c2F)c1

527.508

-1.9269

163.77

9

38

4

8

0.183349

1fk9

2.5

2,000

EFZ

A

999

ki

=

30

nM

-7.522879

BindingDB

IC50=25nM,Ki=30nM

P04585,P04585

HIV-1 RT, A-CHAIN,HIV-1 RT, B-CHAIN

O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1

315.678

4.0731

38.33

0

21

1

2

0.732809

1fkb

1.7

1,993

RAP

A

108

kd

=

0.2

nM

-9.69897

MOAD

Kd=0.2nM

P62942

FK506 BINDING PROTEIN

CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C

914.187

6.1806

195.43

6

65

3

13

0.155511

1fkf

1.7

1,991

FK5

A

108

kd

=

0.4

nM

-9.39794

MOAD

Kd=0.4nM

P62942

FK506 BINDING PROTEIN

C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC

804.031

4.639

178.36

7

57

3

12

0.184956

1fkg

2.0

1,994

SB3

A

108

ki

=

10

nM

-8

MOAD

Ki=10.0nM

P62942

FK506 BINDING PROTEIN

CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1

449.591

5.2901

63.68

9

33

0

4

0.385414

1fkh

1.95

1,994

SBX

A

108

ki

=

7

nM

-8.154902

MOAD

Ki=7.0nM

P62942

FK506 BINDING PROTEIN

CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)C1CCCCC1

455.639

5.4977

63.68

9

33

0

4

0.364396

1fki

2.2

1,994

SB1

A

109

ki

=

100

nM

-7

MOAD

Ki=100.0nM

P62942

FK506 BINDING PROTEIN

CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O

437.577

3.9638

89.98

0

31

0

6

0.420798

1fki

2.2

1,994

SB1

B

108

ki

=

100

nM

-7

MOAD

Ki=100.0nM

P62942

FK506 BINDING PROTEIN

CC1(C)COC(=O)CCCCCCCCCCCOC(=O)[C@@H]2CCCCN2C(=O)C1=O

437.577

3.9638

89.98

0

31

0

6

0.420798

1fkj

1.7

1,995

FK5

A

108

kd

=

0.2

nM

-9.69897

BindingDB

Kd=0.200000nM,EC50=0.900000nM,Ki=0.40nM,IC50=2.3nM

P62942

FK506 BINDING PROTEIN

C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](C(C)=C[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC

804.031

4.639

178.36

7

57

3

12

0.184956

1fko

2.9

2,000

EFZ

A

999

ki

=

30

nM

-7.522879

BindingDB

IC50=25nM,Ki=30nM

P04585,P04585

HIV-1 RT, A-CHAIN,HIV-1 RT, B-CHAIN

O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1

315.678

4.0731

38.33

0

21

1

2

0.732809

1fkw

2.4

1,996

PUR

A

353

ki

=

9

uM

-5.045757

MOAD

Ki=9.0uM

P03958

ADENOSINE DEAMINASE

OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O

252.23

-1.5622

113.52

2

18

3

8

0.59179

1fkx

2.4

1,996

PRH

A

353

ki

=

6

mM

-2.221849

MOAD

Ki=6.0mM

P03958

ADENOSINE DEAMINASE

OC[C@H]1O[C@@H](n2cnc3c2[NH+]=CN[C@H]3O)[C@H](O)[C@@H]1O

271.253

-4.1709

133.97

2

19

6

8

0.321235

1fl3

2.45

2,000

SPB

A

226

kd

=

0.16

uM

-6.79588

MOAD

Kd=0.16uM

P01867,P01837

BLUE FLUORESCENT ANTIBODY (19G2)-HEAVY CHAIN,BLUE FLUORESCENT ANTIBODY (19G2)-LIGHT CHAIN

O=C([O-])CCCC(=O)Nc1ccc(/C=C/c2ccccc2)cc1

308.357

2.7157

69.23

7

23

1

3

0.799578

1fl3

2.45

2,000

SPB

L

225

kd

=

0.16

uM

-6.79588

MOAD

Kd=0.16uM

P01867,P01837

BLUE FLUORESCENT ANTIBODY (19G2)-HEAVY CHAIN,BLUE FLUORESCENT ANTIBODY (19G2)-LIGHT CHAIN

O=C([O-])CCCC(=O)Nc1ccc(/C=C/c2ccccc2)cc1

308.357

2.7157

69.23

7

23

1

3

0.799578

1flm

1.3

2,000

FMN

A

123

kd

=

0.43

nM

-9.366532

MOAD

Kd=0.43nM

Q46604,Q46604

PROTEIN (FMN-BINDING PROTEIN),PROTEIN (FMN-BINDING PROTEIN)

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C

454.332

-2.87056

213.75

7

31

4

12

0.210194

1flm

1.3

2,000

FMN

B

123

kd

=

0.43

nM

-9.366532

MOAD

Kd=0.43nM

Q46604,Q46604

PROTEIN (FMN-BINDING PROTEIN),PROTEIN (FMN-BINDING PROTEIN)

Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-])c2cc1C

454.332

-2.87056

213.75

7

31

4

12

0.210194

1flr

1.85

1,995

FLU

L

600

kd

=

0.1

nM

-10

MOAD

Kd=0.1nM

P01865

4-4-20 (IG*G2A=KAPPA=) FAB FRAGMENT

O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12

331.303

2.6339

90.57

2

25

1

5

0.57026

1fm6

2.1

2,001

BRL

X

504

kd

=

0.145

nM

-9.838632

BindingDB

EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM

P37231

PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA

CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1

357.435

2.4909

71.53

7

25

1

6

0.820855

1fm6

2.1

2,001

9CR

U

502

kd

=

240

nM

-6.619789

BindingDB

EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM

P19793

RETINOIC ACID RECEPTOR RXR-ALPHA

CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1

299.434

4.2679

40.13

5

22

0

2

0.561654

1fm6

2.1

2,001

9CR

A

501

kd

=

240

nM

-6.619789

BindingDB

EC50=100nM,Ki=583nM,IC50=32nM,Kd=240nM

P19793

RETINOIC ACID RECEPTOR RXR-ALPHA

CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(=O)[O-])C(C)(C)CCC1

299.434

4.2679

40.13

5

22

0

2

0.561654

1fm6

2.1

2,001

BRL

D

503

kd

=

0.145

nM

-9.838632

BindingDB

EC50=40nM,IC50=1.000000nM,Ki=8nM,Kd=0.145000nM

P37231

PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA

CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)c1ccccn1

357.435

2.4909

71.53

7

25

1

6

0.820855

1fm9

2.1

2,001

570

D

200

ki

=

1

nM

-9

MOAD

Ki=1.0nM

P37231

PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA

Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1

545.615

5.27562

104.49

12

41

1

7

0.212892

1fmb

1.8

1,996

HYB

A

201

ki

=

0.1

nM

-10

MOAD

Ki=0.1nM

P32542

EIAV PROTEASE

CC(C)[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)CS(=O)(=O)C(C)(C)C)C(=O)N[C@H](CO)Cc1ccccc1

566.764

4.0724

112.57

12

40

3

5

0.305993

1fmo

2.2

1,998

ADN

E

351

ki

=

2.3

nM

-8.638272

MOAD

Ki=2.3nM

P05132,P61926

CAMP-DEPENDENT PROTEIN KINASE,HEAT STABLE RABBIT SKELETAL MUSCLE INHIBITOR PROTEIN

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

267.245

-1.98

139.54

2

19

4

9

0.49052

1fo0

2.5

2,000

ILE-ILE

P

1-8

kd

=

2.6

uM

-5.585027

MOAD

Kd=2.6uM

P01887,P01901,P04214,Q5R1F1

PROTEIN (BETA-2 MICROGLOBULIN),PROTEIN (ALLOGENEIC H-2KB MHC CLASS I MOLECULE),PROTEIN (BM3.3 T CELL RECEPTOR BETA-CHAIN),PROTEIN (BM3.3 T CELL RECEPTOR ALPHA-CHAIN)

CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)[C@@H](C)O

982.082

-6.4104

418.01

30

70

11

14

0.034712

1fo2

2.38

2,001

DMJ

A

704

ic50

=

20

uM

-4.69897

MOAD

ic50=20.0uM

Q9UKM7

ALPHA1,2-MANNOSIDASE

OC[C@H]1[NH2+]C[C@@H](O)[C@@H](O)[C@@H]1O

164.181

-3.993

97.53

1

11

5

4

0.272743

1fo3

1.75

2,001

KIF

A

704

ic50

=

0.2

uM

-6.69897

MOAD

ic50=0.2uM

Q9UKM7

ALPHA1,2-MANNOSIDASE

O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O

232.192

-4.2719

130.33

1

16

5

6

0.290859

1foj

2.1

2,001

7NI

A

1750

ic50

=

35,000

nM

-4.455932

BindingDB

IC50=35000nM

P29473

NITRIC-OXIDE SYNTHASE

O=[N+]([O-])c1cccc2cn[nH]c12

163.136

1.4711

71.82

1

12

1

3

0.510667

1foj

2.1

2,001

7NI

B

2750

ic50

=

35,000

nM

-4.455932

BindingDB

IC50=35000nM

P29473

NITRIC-OXIDE SYNTHASE

O=[N+]([O-])c1cccc2cn[nH]c12

163.136

1.4711

71.82

1

12

1

3

0.510667

1fpc

2.3

1,995

0ZI

H

371

ki

=

0.1

uM

-7

MOAD

Ki=0.1uM

P00734,P00734

thrombin,thrombin

CCC1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c(N(C)C)cccc23)CC1

503.693

0.6449

133.36

10

35

4

0.213697

1fpd

2.1

1,995

AMP

A

339

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE 1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpd

2.1

1,995

AMP

B

339

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE 1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpe

2.2

1,995

AMP

A

339

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE 1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpe

2.2

1,995

AMP

B

339

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE 1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpf

2.1

1,995

AMP

B

339

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE 1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpf

2.1

1,995

AMP

A

339

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE 1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpg

2.3

1,995

AMP

A

339

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE 1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpg

2.3

1,995

AMP

B

339

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE 1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpi

2.3

1,996

AMP

A

339

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE-1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpi

2.3

1,996

AMP

B

339

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE-1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpj

2.2

1,996

AMP

A

338

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE-1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpj

2.2

1,996

AMP

B

338

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE-1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpl

2.3

1,996

AMP

A

339

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE-1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpl

2.3

1,996

AMP

B

339

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE-1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fpu

2.4

2,000

PRC

A

1

ki

=

37

nM

-7.431798

MOAD

Ki=37.0nM

P00520

PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL

Cc1ccc(NC(=O)c2cccnc2)cc1Nc1nccc(-c2cccnc2)n1

382.427

4.23792

92.69

5

29

2

6

0.536323

1fpu

2.4

2,000

PRC

B

2

ki

=

37

nM

-7.431798

MOAD

Ki=37.0nM

P00520

PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL

Cc1ccc(NC(=O)c2cccnc2)cc1Nc1nccc(-c2cccnc2)n1

382.427

4.23792

92.69

5

29

2

6

0.536323

1fq5

2.4

2,000

0GM

A

338

ki

=

4

nM

-8.39794

MOAD

Ki=4.0nM

P07267

SACCHAROPEPSIN

CC(C)C[C@@H]1NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(Cc2cccc3ccccc23)Cc2cccc3ccccc23)CCC(=O)NCc2cccc(c2)CNC1=O

840.078

6.4184

165.73

10

62

6

0.095088

1frb

1.7

1,996

ZST

A

351

kd

=

30

nM

-7.522879

MOAD

Kd=30.0nM

P45377

FR-1 PROTEIN

O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12

418.376

2.3657

87.91

4

29

0

7

0.50784

1frp

2.0

1,994

AMP

A

338

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE 1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1frp

2.0

1,994

AMP

B

338

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE 1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fs4

2.38

2,000

CRA

A

998

ki

=

16,000

nM

-4.79588

BindingDB

Ki=16000nM

P00489

GLYCOGEN PHOSPHORYLASE

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

280.233

-4.0022

171.57

3

19

6

8

0.303273

1fsa

2.3

1,997

AMP

B

340

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE 1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fsa

2.3

1,997

AMP

A

340

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P00636

FRUCTOSE 1,6-BISPHOSPHATASE

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fsg

1.05

2,000

9DG

A

304

ic50

=

9.5

uM

-5.022276

MOAD

ic50=9.5uM

Q26997

HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE

Nc1nc2cc[nH]c2c(=O)[nH]1

150.141

-0.1666

87.56

0

11

3

0.486958

1fsg

1.05

2,000

9DG

C

304

ic50

=

9.5

uM

-5.022276

MOAD

ic50=9.5uM

Q26997

HYPOXANTHINE-GUANINE PHOSPHORIBOSYLTRANSFERASE

Nc1nc2cc[nH]c2c(=O)[nH]1

150.141

-0.1666

87.56

0

11

3

0.486958

1ft7

2.2

2,000

PLU

A

500

ki

=

6.6

uM

-5.180456

MOAD

Ki=6.6uM

Q01693

BACTERIAL LEUCYL AMINOPEPTIDASE

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

166.137

-1.4858

90.83

3

10

1

3

0.517788

1fta

2.3

1,995

AMP

A

338

ic50

=

3,200

nM

-5.49485

BindingDB

IC50=3200nM

P09467,P09467

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

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fta

2.3

1,995

AMP

B

338

ic50

=

3,200

nM

-5.49485

BindingDB

IC50=3200nM

P09467,P09467

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

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fta

2.3

1,995

AMP

C

338

ic50

=

3,200

nM

-5.49485

BindingDB

IC50=3200nM

P09467,P09467

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

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1fta

2.3

1,995

AMP

D

338

ic50

=

3,200

nM

-5.49485

BindingDB

IC50=3200nM

P09467,P09467

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

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O

345.208

-3.127

191.73

4

23

3

12

0.474435

1ftj

1.9

2,000

GLU

A

274

ic50

=

821

nM

-6.085657

MOAD

ic50=821.0nM

P19491

GLUTAMATE RECEPTOR SUBUNIT 2

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

146.122

-4.1231

107.9

4

10

1

4

0.434173