StructureCloud/HiQBind · Data Studio · Datasets at Hugging Face

4zcc

1.997

2,015

NAI

A

402

kd

=

81

uM

-4.091515

MOAD

Kd=81.0uM

Q48MT7

Renalase

NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1

663.43

-3.9504

323.28

11

44

6

20

0.124904

4zcc

1.997

2,015

NAI

B

402

kd

=

81

uM

-4.091515

MOAD

Kd=81.0uM

Q48MT7

Renalase

NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1

663.43

-3.9504

323.28

11

44

6

20

0.124904

4zcc

1.997

2,015

NAI

C

402

kd

=

81

uM

-4.091515

MOAD

Kd=81.0uM

Q48MT7

Renalase

NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1

663.43

-3.9504

323.28

11

44

6

20

0.124904

4zcc

1.997

2,015

NAI

D

402

kd

=

81

uM

-4.091515

MOAD

Kd=81.0uM

Q48MT7

Renalase

NC(=O)C1=CN([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1

663.43

-3.9504

323.28

11

44

6

20

0.124904

4zcw

1.992

2,016

4NG

A

501

ic50

=

42.5

nM

-7.371611

MOAD

ic50=42.5nM

P09104

Gamma-enolase

O=C1[C@@H](P(=O)([O-])[O-])C[C@H](O)N1O

195.067

-2.7914

123.96

1

12

2

6

0.343865

4zcw

1.992

2,016

4NG

B

501

ic50

=

42.5

nM

-7.371611

MOAD

ic50=42.5nM

P09104

Gamma-enolase

O=C1[C@@H](P(=O)([O-])[O-])C[C@H](O)N1O

195.067

-2.7914

123.96

1

12

2

6

0.343865

4zdm

1.5

2,015

GLY

A

301

kd

=

31

nM

-7.508638

MOAD

Kd=31.0nM

H6S0J1

Glutamate receptor kainate-like protein

[NH3+]CC(=O)[O-]

75.067

-3.0218

67.77

1

5

1

2

0.360155

4ze6

1.17

2,016

011

A

416

kd

=

3.3

mM

-2.481486

MOAD

Kd=3.3mM

P11838

Endothiapepsin

[NH3+]CCCCCCC(=O)[O-]

145.202

-1.0713

67.77

6

10

1

2

0.483396

4zeg

2.33

2,016

052

A

809

ic50

=

3

nM

-8.522879

BindingDB

IC50=3.0nM

P33981

Dual specificity protein kinase TTK

Cc1cc(-c2cnn3c(NCC[NH+]4CCOCC4)cc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1

513.622

2.71622

94.22

9

38

3

7

0.318748

4zei

2.3

2,015

LAO

A

601

kd

=

1.33

uM

-5.876148

MOAD

Kd=1.33uM

Q52012

ABC transporter, substrate binding protein (Agrocinopines A and B)

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

228.093

-3.7293

142.34

2

14

3

8

0.409127

4zes

1.65

2,015

MMA

A

301

ki

=

9.4

mM

-2.026872

MOAD

Ki=9.4mM

Q8WTT0

C-type lectin domain family 4 member C

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

194.183

-2.5673

99.38

2

13

4

6

0.385501

4zes

1.65

2,015

MMA

B

301

ki

=

9.4

mM

-2.026872

MOAD

Ki=9.4mM

Q8WTT0

C-type lectin domain family 4 member C

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

194.183

-2.5673

99.38

2

13

4

6

0.385501

4zfc

2.0

2,015

GCZ

A

402

ic50

=

19.62

uM

-4.707301

MOAD

ic50=19.62uM

P42330

Aldo-keto reductase family 1 member C3

Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1

323.418

1.62982

78.51

3

22

2

4

0.886038

4zfc

2.0

2,015

GCZ

B

402

ic50

=

19.62

uM

-4.707301

MOAD

ic50=19.62uM

P42330

Aldo-keto reductase family 1 member C3

Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1

323.418

1.62982

78.51

3

22

2

4

0.886038

4zfi

2.0

2,016

4NJ

A

201

kd

=

0.5

uM

-6.30103

MOAD

Kd=0.5uM

Q00987

E3 ubiquitin-protein ligase Mdm2

CN1C(=O)C(Cc2ccc(Cl)cc2)=C(c2c[nH]c3cc(Cl)ccc23)[C@@]1(O)Cc1ccc(Cl)cc1

511.836

6.5277

56.33

5

34

2

0.320073

4zfi

2.0

2,016

4NJ

B

201

kd

=

0.5

uM

-6.30103

MOAD

Kd=0.5uM

Q00987

E3 ubiquitin-protein ligase Mdm2

CN1C(=O)C(Cc2ccc(Cl)cc2)=C(c2c[nH]c3cc(Cl)ccc23)[C@@]1(O)Cc1ccc(Cl)cc1

511.836

6.5277

56.33

5

34

2

0.320073

4zfi

2.0

2,016

4NJ

C

201

kd

=

0.5

uM

-6.30103

MOAD

Kd=0.5uM

Q00987,Q00987

E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2

CN1C(=O)C(Cc2ccc(Cl)cc2)=C(c2c[nH]c3cc(Cl)ccc23)[C@@]1(O)Cc1ccc(Cl)cc1

511.836

6.5277

56.33

5

34

2

0.320073

4zfi

2.0

2,016

4NJ

D

201

kd

=

0.5

uM

-6.30103

MOAD

Kd=0.5uM

Q00987,Q00987

E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2

CN1C(=O)C(Cc2ccc(Cl)cc2)=C(c2c[nH]c3cc(Cl)ccc23)[C@@]1(O)Cc1ccc(Cl)cc1

511.836

6.5277

56.33

5

34

2

0.320073

4zg6

1.8

2,015

4NY

A

910

ic50

=

0.011

uM

-7.958607

MOAD

ic50=0.011uM

Q13822

Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1ccc(C(=O)[O-])cc1

429.858

4.90978

68.85

5

31

0

4

0.423132

4zg6

1.8

2,015

4NY

B

910

ic50

=

0.011

uM

-7.958607

MOAD

ic50=0.011uM

Q13822

Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1ccc(C(=O)[O-])cc1

429.858

4.90978

68.85

5

31

0

4

0.423132

4zg7

1.75

2,015

4O0

A

908

ic50

=

0.002

uM

-8.69897

MOAD

ic50=0.002uM

Q13822

Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

Cc1c(Sc2cccc(C(=O)[O-])c2F)c2ccc(Cl)c(F)c2n1CC(=O)N1CC2(CC2)c2ccccc21

537.995

5.47442

65.37

5

37

0

5

0.33831

4zg9

2.95

2,015

4O2

A

909

ic50

<=

500

nM

-6.30103

BindingDB

IC50=<500nM

Q13822

Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

O=C([O-])CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O

420.42

1.6576

85.68

5

31

0

5

0.58782

4zg9

2.95

2,015

4O2

A

908

ic50

<=

500

nM

-6.30103

BindingDB

IC50=<500nM

Q13822

Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

O=C([O-])CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O

420.42

1.6576

85.68

5

31

0

5

0.58782

4zg9

2.95

2,015

4O2

B

910

ic50

<=

500

nM

-6.30103

BindingDB

IC50=<500nM

Q13822

Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

O=C([O-])CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O

420.42

1.6576

85.68

5

31

0

5

0.58782

4zg9

2.95

2,015

4O2

B

909

ic50

<=

500

nM

-6.30103

BindingDB

IC50=<500nM

Q13822

Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

O=C([O-])CCN1C(=O)[C@@H]2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O

420.42

1.6576

85.68

5

31

0

5

0.58782

4zga

2.6

2,015

4O3

A

910

ic50

<=

500

nM

-6.30103

BindingDB

IC50=<500nM

Q13822

Ectonucleotide pyrophosphatase/phosphodiesterase family member 2

O=C1NC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(F)cc3)C[C@@H]12

349.365

2.8052

54.34

2

26

1

3

0.723555

4zgk

2.0

2,016

4NX

A

201

kd

=

3.1

uM

-5.508638

MOAD

Kd=3.1uM

Q00987,Q00987

E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2

O=C1O[C@](O)(Cc2ccc(Cl)cc2)C(c2c[nH]c3cc(Cl)ccc23)=C1Cc1ccc(Cl)cc1

498.793

6.6125

62.32

5

33

2

3

0.304259

4zgk

2.0

2,016

4NX

B

201

kd

=

3.1

uM

-5.508638

MOAD

Kd=3.1uM

Q00987,Q00987

E3 ubiquitin-protein ligase Mdm2,E3 ubiquitin-protein ligase Mdm2

O=C1O[C@](O)(Cc2ccc(Cl)cc2)C(c2c[nH]c3cc(Cl)ccc23)=C1Cc1ccc(Cl)cc1

498.793

6.6125

62.32

5

33

2

3

0.304259

4zgm

1.8

2,015

32M

A

201

ic50

=

357

nM

-6.447332

MOAD

ic50=357.0nM

P43220

Glucagon-like peptide 1 receptor

CCCCCCCCOCCOCCOCCOCCOCCOCCO

394.549

2.4388

75.61

24

27

1

7

0.252034

4zgm

1.8

2,015

32M

B

101

ic50

=

357

nM

-6.447332

MOAD

ic50=357.0nM

P43220,P01275

Glucagon-like peptide 1 receptor,Semaglutide peptide backbone; 8Aib,34R-GLP-1(7-37)-OH

CCCCCCCCOCCOCCOCCOCCOCCOCCO

394.549

2.4388

75.61

24

27

1

7

0.252034

4zhf

2.45

2,015

4OL

A

202

kd

=

22

nM

-7.657577

MOAD

Kd=22.0nM

P80188,P80188

Neutrophil gelatinase-associated lipocalin,Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhf

2.45

2,015

4OL

B

202

kd

=

22

nM

-7.657577

MOAD

Kd=22.0nM

P80188

Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhf

2.45

2,015

4OL

C

202

kd

=

22

nM

-7.657577

MOAD

Kd=22.0nM

P80188

Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhf

2.45

2,015

4OL

D

202

kd

=

22

nM

-7.657577

MOAD

Kd=22.0nM

P80188,P80188

Neutrophil gelatinase-associated lipocalin,Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhf

2.45

2,015

4OL

E

202

kd

=

22

nM

-7.657577

MOAD

Kd=22.0nM

P80188

Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhf

2.45

2,015

4OL

F

202

kd

=

22

nM

-7.657577

MOAD

Kd=22.0nM

P80188

Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhg

2.05

2,015

4OL

A

202

kd

=

29

nM

-7.537602

MOAD

Kd=29.0nM

P80188,P80188

Neutrophil gelatinase-associated lipocalin,Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhg

2.05

2,015

4OL

B

202

kd

=

29

nM

-7.537602

MOAD

Kd=29.0nM

P80188

Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhg

2.05

2,015

4OL

C

202

kd

=

29

nM

-7.537602

MOAD

Kd=29.0nM

P80188

Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhg

2.05

2,015

4OL

D

202

kd

=

29

nM

-7.537602

MOAD

Kd=29.0nM

P80188,P80188

Neutrophil gelatinase-associated lipocalin,Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhg

2.05

2,015

4OL

E

202

kd

=

29

nM

-7.537602

MOAD

Kd=29.0nM

P80188

Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhg

2.05

2,015

4OL

F

202

kd

=

29

nM

-7.537602

MOAD

Kd=29.0nM

P80188

Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhh

2.04

2,015

4OL

A

202

kd

=

13

nM

-7.886057

MOAD

Kd=13.0nM

P80188,P80188

Neutrophil gelatinase-associated lipocalin,Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhh

2.04

2,015

4OL

B

202

kd

=

13

nM

-7.886057

MOAD

Kd=13.0nM

P80188

Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhh

2.04

2,015

4OL

C

202

kd

=

13

nM

-7.886057

MOAD

Kd=13.0nM

P80188

Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhh

2.04

2,015

4OL

D

202

kd

=

13

nM

-7.886057

MOAD

Kd=13.0nM

P80188,P80188

Neutrophil gelatinase-associated lipocalin,Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhh

2.04

2,015

4OL

E

202

kd

=

13

nM

-7.886057

MOAD

Kd=13.0nM

P80188

Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhh

2.04

2,015

4OL

F

202

kd

=

13

nM

-7.886057

MOAD

Kd=13.0nM

P80188

Neutrophil gelatinase-associated lipocalin

O=C(NCCCN(CCCCN(CCCNC(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)C(=O)c1cccc(=O)n1O)c1cccc(=O)n1O

750.722

-0.7124

267.74

17

54

6

16

0.057736

4zhx

2.99

2,016

C1V

B

301

kd

=

487

nM

-6.312471

BindingDB

Kd=487nM,EC50=390nM

P54646,Q9Y478

5'-AMP-activated protein kinase catalytic subunit alpha-2,5'-AMP-activated protein kinase subunit beta-1

N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)csc2[nH]c1=O

360.394

4.20648

97.11

2

26

3

5

0.498778

4zhx

2.99

2,016

C1V

C

602

kd

=

487

nM

-6.312471

BindingDB

Kd=487nM,EC50=390nM

P54646,Q9Y478

5'-AMP-activated protein kinase catalytic subunit alpha-2,5'-AMP-activated protein kinase subunit beta-1

N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)csc2[nH]c1=O

360.394

4.20648

97.11

2

26

3

5

0.498778

4zhz

2.5

2,015

4P8

A

301

ic50

=

63,000

nM

-4.200659

BindingDB

IC50=63000nM

P03433

Polymerase acidic protein

O=Cc1cc(Cc2ccccc2Cl)cc([N+](=O)[O-])c1O

291.69

3.3571

80.44

4

20

1

4

0.531909

4zi0

1.802

2,015

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

4zij

1.78

2,016

SFQ

A

201

kd

=

565

uM

-3.247952

MOAD

Kd=565.0uM

P0AEG4,P0AEG4

Thiol:disulfide interchange protein DsbA,Thiol:disulfide interchange protein DsbA

O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(I)cc1

402.189

1.4555

86.3

4

20

1

4

0.785143

4zim

2.65

2,015

4OK

A

1201

ic50

=

2.4

nM

-8.619789

BindingDB

IC50=2.4nM

O60674

Tyrosine-protein kinase JAK2

NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12

468.34

4.8662

88.42

3

32

2

3

0.450001

4zim

2.65

2,015

4OK

B

1201

ic50

=

2.4

nM

-8.619789

BindingDB

IC50=2.4nM

O60674

Tyrosine-protein kinase JAK2

NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12

468.34

4.8662

88.42

3

32

2

3

0.450001

4zip

1.11

2,015

G64

B

201

ki

=

0.21

nM

-9.677781

MOAD

Ki=0.21nM

P03366,P03366

Protease,Protease

COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)N(C)Cc3nc(C)oc3C)c2)cc1

690.863

4.92956

142.28

15

49

2

8

0.178964

4zji

1.99

2,015

4OQ

A

601

kd

=

340

nM

-6.468521

MOAD

Kd=340.0nM

Q13153

Serine/threonine-protein kinase PAK 1

CCN1c2ccc(F)cc2[NH+]=C(N2CC[NH+](C)CC2)c2cc(Cl)ccc21

374.891

0.9397

24.89

1

26

2

0.776337

4zji

1.99

2,015

4OQ

B

601

kd

=

340

nM

-6.468521

MOAD

Kd=340.0nM

Q13153

Serine/threonine-protein kinase PAK 1

CCN1c2ccc(F)cc2[NH+]=C(N2CC[NH+](C)CC2)c2cc(Cl)ccc21

374.891

0.9397

24.89

1

26

2

0.776337

4zji

1.99

2,015

4OQ

C

601

kd

=

340

nM

-6.468521

MOAD

Kd=340.0nM

Q13153

Serine/threonine-protein kinase PAK 1

CCN1c2ccc(F)cc2[NH+]=C(N2CC[NH+](C)CC2)c2cc(Cl)ccc21

374.891

0.9397

24.89

1

26

2

0.776337

4zji

1.99

2,015

4OQ

D

601

kd

=

340

nM

-6.468521

MOAD

Kd=340.0nM

Q13153

Serine/threonine-protein kinase PAK 1

CCN1c2ccc(F)cc2[NH+]=C(N2CC[NH+](C)CC2)c2cc(Cl)ccc21

374.891

0.9397

24.89

1

26

2

0.776337

4zjj

2.2

2,015

4OR

A

601

kd

=

9.9

nM

-8.004365

MOAD

Kd=9.9nM

Q13153

Serine/threonine-protein kinase PAK 1

CCN1c2ccc(F)cc2[NH+]=C(N[C@H]2CCN(C(=O)NC(C)(C)C)C2)c2cc(Cl)ccc21

458.989

3.2814

61.58

2

32

3

0.646877

4zjj

2.2

2,015

4OR

B

601

kd

=

9.9

nM

-8.004365

MOAD

Kd=9.9nM

Q13153

Serine/threonine-protein kinase PAK 1

CCN1c2ccc(F)cc2[NH+]=C(N[C@H]2CCN(C(=O)NC(C)(C)C)C2)c2cc(Cl)ccc21

458.989

3.2814

61.58

2

32

3

0.646877

4zjj

2.2

2,015

4OR

C

601

kd

=

9.9

nM

-8.004365

MOAD

Kd=9.9nM

Q13153

Serine/threonine-protein kinase PAK 1

CCN1c2ccc(F)cc2[NH+]=C(N[C@H]2CCN(C(=O)NC(C)(C)C)C2)c2cc(Cl)ccc21

458.989

3.2814

61.58

2

32

3

0.646877

4zjj

2.2

2,015

4OR

D

601

kd

=

9.9

nM

-8.004365

MOAD

Kd=9.9nM

Q13153

Serine/threonine-protein kinase PAK 1

CCN1c2ccc(F)cc2[NH+]=C(N[C@H]2CCN(C(=O)NC(C)(C)C)C2)c2cc(Cl)ccc21

458.989

3.2814

61.58

2

32

3

0.646877

4zjr

2.702

2,015

4P3

A

501

ic50

=

11

nM

-7.958607

BindingDB

EC50=93nM,IC50=11nM

P51449

Nuclear receptor ROR-gamma

CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F

515.29

6.1161

72.63

6

34

1

3

0.402664

4zjr

2.702

2,015

4P3

B

501

ic50

=

11

nM

-7.958607

BindingDB

EC50=93nM,IC50=11nM

P51449

Nuclear receptor ROR-gamma

CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F

515.29

6.1161

72.63

6

34

1

3

0.402664

4zjr

2.702

2,015

4P3

C

501

ic50

=

11

nM

-7.958607

BindingDB

EC50=93nM,IC50=11nM

P51449,P51449

Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma

CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F

515.29

6.1161

72.63

6

34

1

3

0.402664

4zjr

2.702

2,015

4P3

D

501

ic50

=

11

nM

-7.958607

BindingDB

EC50=93nM,IC50=11nM

P51449

Nuclear receptor ROR-gamma

CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F

515.29

6.1161

72.63

6

34

1

3

0.402664

4zjw

2.5

2,015

4P1

A

501

ic50

=

0.1

uM

-7

MOAD

ic50=0.1uM

P51449,P51449

Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma

CNC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1

457.332

5.7521

49.41

3

31

1

2

0.544546

4zk5

2.89

2,015

4P4

A

403

ic50

=

3.7

nM

-8.431798

BindingDB

IC50=3.7nM

O95819,O95819

Mitogen-activated protein kinase kinase kinase kinase 4,Mitogen-activated protein kinase kinase kinase kinase 4

Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12

405.433

2.3687

101.21

4

30

2

5

0.694015

4zl4

2.37

2,015

4PK

A

501

kd

=

13.8

nM

-7.860121

MOAD

Kd=13.8nM

A5K302

Aspartic protease PM5

CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=[NH2+])NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1

670.832

0.0481

218.73

20

48

8

7

0.041242

4zl4

2.37

2,015

4PK

B

501

kd

=

13.8

nM

-7.860121

MOAD

Kd=13.8nM

A5K302

Aspartic protease PM5

CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=[NH2+])NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1

670.832

0.0481

218.73

20

48

8

7

0.041242

4zla

1.9

2,015

BES

A

505

ic50

=

49.9

nM

-7.301899

MOAD

ic50=49.9nM

O25294,O25294,O25294

Cytosol aminopeptidase,Cytosol aminopeptidase,Cytosol aminopeptidase

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

308.378

-1.5187

117.1

8

22

3

4

0.540483

4zla

1.9

2,015

BES

B

505

ic50

=

49.9

nM

-7.301899

MOAD

ic50=49.9nM

O25294,O25294,O25294,O25294

Cytosol aminopeptidase,Cytosol aminopeptidase,Cytosol aminopeptidase,Cytosol aminopeptidase

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

308.378

-1.5187

117.1

8

22

3

4

0.540483

4zla

1.9

2,015

BES

C

505

ic50

=

49.9

nM

-7.301899

MOAD

ic50=49.9nM

O25294,O25294,O25294,O25294

Cytosol aminopeptidase,Cytosol aminopeptidase,Cytosol aminopeptidase,Cytosol aminopeptidase

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

308.378

-1.5187

117.1

8

22

3

4

0.540483

4zla

1.9

2,015

BES

D

505

ic50

=

49.9

nM

-7.301899

MOAD

ic50=49.9nM

O25294,O25294,O25294

Cytosol aminopeptidase,Cytosol aminopeptidase,Cytosol aminopeptidase

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

308.378

-1.5187

117.1

8

22

3

4

0.540483

4zla

1.9

2,015

BES

E

505

ic50

=

49.9

nM

-7.301899

MOAD

ic50=49.9nM

O25294,O25294,O25294,O25294

Cytosol aminopeptidase,Cytosol aminopeptidase,Cytosol aminopeptidase,Cytosol aminopeptidase

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

308.378

-1.5187

117.1

8

22

3

4

0.540483

4zla

1.9

2,015

BES

F

505

ic50

=

49.9

nM

-7.301899

MOAD

ic50=49.9nM

O25294,O25294,O25294,O25294

Cytosol aminopeptidase,Cytosol aminopeptidase,Cytosol aminopeptidase,Cytosol aminopeptidase

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

308.378

-1.5187

117.1

8

22

3

4

0.540483

4zlo

2.5

2,015

4PV

A

601

ic50

=

12

uM

-4.920819

MOAD

ic50=12.0uM

Q13153

Serine/threonine-protein kinase PAK 1

C[NH+]1CCN(C2=[NH+]c3cc(F)ccc3Nc3ccc(F)cc32)CC1

330.382

0.011

33.68

0

24

3

2

0.636198

4zls

1.53

2,015

G61

B

201

ki

=

0.82

nM

-9.086186

MOAD

Ki=0.82nM

P03366,P03366

Protease,Protease

COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cccc(-c3cc(OC)cc(OC)c3)c2)NC(=O)OC(C)(C)C)cc1

642.815

5.523

123.63

14

45

2

8

0.23565

4zly

1.65

2,015

4RU

A

705

ic50

=

3.5

uM

-5.455932

MOAD

ic50=3.5uM

Q06187

Tyrosine-protein kinase BTK

NC(=O)c1nnc2ccccc2c1N

188.19

0.3109

94.89

1

14

2

4

0.672832

4zlz

2.0

2,015

4RV

A

705

ic50

=

100

nM

-7

MOAD

ic50=100.0nM

Q06187

Tyrosine-protein kinase BTK

Cc1ccncc1-c1cccc2c(N)c(C(N)=O)nnc12

279.303

1.68132

107.78

2

21

2

5

0.741596

4zme

1.98

2,015

ADN

A

1002

kd

=

50

uM

-4.30103

MOAD

Kd=50.0uM

P42527

Myosin heavy chain kinase A

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

4zme

1.98

2,015

ADN

B

902

kd

=

50

uM

-4.30103

MOAD

Kd=50.0uM

P42527

Myosin heavy chain kinase A

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

4zmf

2.39

2,015

AMP

A

901

kd

=

110

uM

-3.958607

MOAD

Kd=110.0uM

P42527

Myosin heavy chain kinase A

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

4zmf

2.39

2,015

AMP

B

901

kd

=

110

uM

-3.958607

MOAD

Kd=110.0uM

P42527

Myosin heavy chain kinase A

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

4zn7

1.934

2,016

DES

A

601

ki

=

0.128

nM

-9.89279

BindingDB

Ki=0.128000nM,IC50=0.330000nM,EC50=0.110000nM

P03372

Estrogen receptor

CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1

268.356

4.8286

40.46

4

20

2

0.779698

4zn7

1.934

2,016

DES

B

600

ki

=

0.128

nM

-9.89279

BindingDB

Ki=0.128000nM,IC50=0.330000nM,EC50=0.110000nM

P03372

Estrogen receptor

CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1

268.356

4.8286

40.46

4

20

2

0.779698

4zo5

2.5

2,015

4Q0

B

803

ki

=

0.15

nM

-9.823909

MOAD

Ki=0.15nM

Q9Y233

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

COc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3ccccc3c2=O)cc1

483.524

4.0202

90.73

7

36

0

7

0.36897

4zoa

2.17

2,016

IFM

A

801

ki

=

0.0041

mM

-5.387216

MOAD

Ki=0.0041mM

Q92AS9,Q92AS9

Lin1840 protein,Lin1840 protein

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

148.182

-3.1063

77.3

1

10

4

3

0.317844

4zoa

2.17

2,016

IFM

B

802

ki

=

0.0041

mM

-5.387216

MOAD

Ki=0.0041mM

Q92AS9,Q92AS9

Lin1840 protein,Lin1840 protein

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

148.182

-3.1063

77.3

1

10

4

3

0.317844

4zog

2.3

2,016

VX6

A

601

kd

=

9.4

nM

-8.026872

BindingDB

IC50=420nM,Kd=9.4nM,Ki=42nM

P00519

Tyrosine-protein kinase ABL1

Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1

465.607

2.08612

103.27

7

33

4

7

0.396314

4zog

2.3

2,016

VX6

B

601

kd

=

9.4

nM

-8.026872

BindingDB

IC50=420nM,Kd=9.4nM,Ki=42nM

P00519

Tyrosine-protein kinase ABL1

Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1

465.607

2.08612

103.27

7

33

4

7

0.396314

4zom

2.27

2,015

4Q3

A

501

ic50

=

3

nM

-8.522879

MOAD

ic50=3.0nM

P51449

Nuclear receptor ROR-gamma

CC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3C[C@H]4C[C@H]4C3)c2)n(C(C)C)n1

510.013

5.6146

70.47

6

36

1

5

0.4683

4zom

2.27

2,015

4Q3

B

501

ic50

=

3

nM

-8.522879

MOAD

ic50=3.0nM

P51449,P51449

Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma

CC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3C[C@H]4C[C@H]4C3)c2)n(C(C)C)n1

510.013

5.6146

70.47

6

36

1

5

0.4683

4zom

2.27

2,015

4Q3

C

501

ic50

=

3

nM

-8.522879

MOAD

ic50=3.0nM

P51449

Nuclear receptor ROR-gamma

CC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3C[C@H]4C[C@H]4C3)c2)n(C(C)C)n1

510.013

5.6146

70.47

6

36

1

5

0.4683

4zom

2.27

2,015

4Q3

D

501

ic50

=

3

nM

-8.522879

MOAD

ic50=3.0nM

P51449,P51449

Nuclear receptor ROR-gamma,Nuclear receptor ROR-gamma

CC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3C[C@H]4C[C@H]4C3)c2)n(C(C)C)n1

510.013

5.6146

70.47

6

36

1

5

0.4683

4zop

2.62

2,016

4Q2

A

1101

ic50

=

6

nM

-8.221849

BindingDB

IC50=6.0nM

P42336

Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform

C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)[C@@H]1C(N)=O

414.535

2.7238

114.1

2

29

2

6

0.784149

4zow

2.45

2,015

CLM

A

500

kd

=

75

uM

-4.124939

MOAD

Kd=75.0uM

P0AEY8

Multidrug transporter MdfA

O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl

323.132

0.909

112.7

6

20

3

5

0.409071

4zp5

2.29

2,016

4QG

A

400

ic50

>=

10,000

nM

-5

BindingDB

IC50=>10000nM

O95819,O95819

Mitogen-activated protein kinase kinase kinase kinase 4,Mitogen-activated protein kinase kinase kinase kinase 4

NC(=O)c1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1

298.729

3.7609

69.12

3

21

1

3

0.800102