StructureCloud/HiQBind · Datasets at Hugging Face

7e9g

NMR

2,021

40F

S

901

ki

=

72

nM

-7.142668

BindingDB

Ki=72nM,EC50=5.1nM,IC50=5.6nM

Q14416

Metabotropic glutamate receptor 2

[NH3+][C@@]1(C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21

184.171

-3.8771

107.9

2

13

1

4

0.473133

7eb2

NMR

2,021

2C0

C

1001

ki

=

6,000

nM

-5.221849

BindingDB

EC50=1000nM,Ki=6000nM

Q9UBS5

Gamma-aminobutyric acid type B receptor subunit 1

[NH3+]C[C@H](CC(=O)[O-])c1ccc(Cl)cc1

213.664

-0.1945

67.77

4

14

1

2

0.75324

7efc

NMR

2,021

BTN

A

5100

kd

=

1

nM

-9

BindingDB

Kd=1.000000nM

P22629

Streptavidin

O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

243.308

-0.5379

81.26

5

16

2

4

0.501852

7efd

NMR

2,021

BTN

A

5100

kd

=

1

nM

-9

BindingDB

Kd=1.000000nM

P22629

Streptavidin

O=C([O-])CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

243.308

-0.5379

81.26

5

16

2

4

0.501852

7eg0

NMR

2,021

J33

A

1201

ic50

=

50

nM

-7.30103

BindingDB

IC50=50nM

Q14432,Q8IYM2

cGMP-inhibited 3',5'-cyclic phosphodiesterase A,Schlafen family member 12

O=C1CN2Cc3c(ccc(Cl)c3Cl)[NH+]=C2N1

257.1

0.0069

46.31

0

16

2

0.687248

7eg0

NMR

2,021

J33

C

1201

ic50

=

50

nM

-7.30103

BindingDB

IC50=50nM

Q14432,Q8IYM2

cGMP-inhibited 3',5'-cyclic phosphodiesterase A,Schlafen family member 12

O=C1CN2Cc3c(ccc(Cl)c3Cl)[NH+]=C2N1

257.1

0.0069

46.31

0

16

2

0.687248

7ekp

NMR

2,021

I33

A

601

ki

=

9.98

nM

-8.000869

BindingDB

Ki=9.98nM,EC50=250nM

P36544,P36544

Neuronal acetylcholine receptor subunit alpha-7,Neuronal acetylcholine receptor subunit alpha-7

O=C(N[C@H]1C[N@H+]2CC[C@@H]1CC2)c1cc2cccc(Cl)c2s1

321.853

1.9616

33.54

2

21

2

0.870862

7ekp

NMR

2,021

I33

B

601

ki

=

9.98

nM

-8.000869

BindingDB

Ki=9.98nM,EC50=250nM

P36544,P36544

Neuronal acetylcholine receptor subunit alpha-7,Neuronal acetylcholine receptor subunit alpha-7

O=C(N[C@H]1C[N@H+]2CC[C@@H]1CC2)c1cc2cccc(Cl)c2s1

321.853

1.9616

33.54

2

21

2

0.870862

7ekp

NMR

2,021

I33

C

601

ki

=

9.98

nM

-8.000869

BindingDB

Ki=9.98nM,EC50=250nM

P36544,P36544

Neuronal acetylcholine receptor subunit alpha-7,Neuronal acetylcholine receptor subunit alpha-7

O=C(N[C@H]1C[N@H+]2CC[C@@H]1CC2)c1cc2cccc(Cl)c2s1

321.853

1.9616

33.54

2

21

2

0.870862

7ekp

NMR

2,021

I33

D

601

ki

=

9.98

nM

-8.000869

BindingDB

Ki=9.98nM,EC50=250nM

P36544,P36544

Neuronal acetylcholine receptor subunit alpha-7,Neuronal acetylcholine receptor subunit alpha-7

O=C(N[C@H]1C[N@H+]2CC[C@@H]1CC2)c1cc2cccc(Cl)c2s1

321.853

1.9616

33.54

2

21

2

0.870862

7ekp

NMR

2,021

I33

E

601

ki

=

9.98

nM

-8.000869

BindingDB

Ki=9.98nM,EC50=250nM

P36544,P36544

Neuronal acetylcholine receptor subunit alpha-7,Neuronal acetylcholine receptor subunit alpha-7

O=C(N[C@H]1C[N@H+]2CC[C@@H]1CC2)c1cc2cccc(Cl)c2s1

321.853

1.9616

33.54

2

21

2

0.870862

7ekt

NMR

2,021

I33

A

603

ki

=

9.98

nM

-8.000869

BindingDB

Ki=9.98nM,EC50=250nM

P36544,P36544

Neuronal acetylcholine receptor subunit alpha-7,Neuronal acetylcholine receptor subunit alpha-7

O=C(N[C@H]1C[N@H+]2CC[C@@H]1CC2)c1cc2cccc(Cl)c2s1

321.853

1.9616

33.54

2

21

2

0.870862

7ekt

NMR

2,021

I33

B

601

ki

=

9.98

nM

-8.000869

BindingDB

Ki=9.98nM,EC50=250nM

P36544,P36544

Neuronal acetylcholine receptor subunit alpha-7,Neuronal acetylcholine receptor subunit alpha-7

O=C(N[C@H]1C[N@H+]2CC[C@@H]1CC2)c1cc2cccc(Cl)c2s1

321.853

1.9616

33.54

2

21

2

0.870862

7ekt

NMR

2,021

I33

C

601

ki

=

9.98

nM

-8.000869

BindingDB

Ki=9.98nM,EC50=250nM

P36544,P36544

Neuronal acetylcholine receptor subunit alpha-7,Neuronal acetylcholine receptor subunit alpha-7

O=C(N[C@H]1C[N@H+]2CC[C@@H]1CC2)c1cc2cccc(Cl)c2s1

321.853

1.9616

33.54

2

21

2

0.870862

7ekt

NMR

2,021

I33

D

601

ki

=

9.98

nM

-8.000869

BindingDB

Ki=9.98nM,EC50=250nM

P36544,P36544

Neuronal acetylcholine receptor subunit alpha-7,Neuronal acetylcholine receptor subunit alpha-7

O=C(N[C@H]1C[N@H+]2CC[C@@H]1CC2)c1cc2cccc(Cl)c2s1

321.853

1.9616

33.54

2

21

2

0.870862

7ekt

NMR

2,021

I33

E

601

ki

=

9.98

nM

-8.000869

BindingDB

Ki=9.98nM,EC50=250nM

P36544,P36544

Neuronal acetylcholine receptor subunit alpha-7,Neuronal acetylcholine receptor subunit alpha-7

O=C(N[C@H]1C[N@H+]2CC[C@@H]1CC2)c1cc2cccc(Cl)c2s1

321.853

1.9616

33.54

2

21

2

0.870862

7eo2

NMR

2,022

J89

A

401

ki

=

4.1

nM

-8.387216

BindingDB

IC50=0.28nM,EC50=0.37nM,Ki=4.1nM

P21453

Sphingosine 1-phosphate receptor 1

CCCCCCCCc1ccc(CC[C@]([NH3+])(CO)COP(=O)([O-])[O-])cc1

386.449

1.3405

120.29

14

26

2

5

0.369202

7eo4

NMR

2,022

J8C

A

401

ec50

=

0.4

nM

-9.39794

BindingDB

EC50=0.400000nM

P21453

Sphingosine 1-phosphate receptor 1

CCc1cc(C(C)=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C[N@H+]1C[C@@H](C(=O)[O-])C1

516.604

4.0209

66.16

9

37

1

4

0.404561

7eor

NMR

2,021

6RM

A

902

ec50

=

382

nM

-6.417937

BindingDB

EC50=382nM

Q12879,Q12879,Q05586,Q05586

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

Cc1sc2nc(COc3ccc(F)cc3)cc(=O)n2c1[C@@H]1C[C@H]1CO

360.41

2.87832

63.83

5

25

1

6

0.759915

7eor

NMR

2,021

6RM

C

902

ec50

=

382

nM

-6.417937

BindingDB

EC50=382nM

Q12879,Q12879,Q05586,Q05586

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

Cc1sc2nc(COc3ccc(F)cc3)cc(=O)n2c1[C@@H]1C[C@H]1CO

360.41

2.87832

63.83

5

25

1

6

0.759915

7eou

NMR

2,021

6RM

B

908

ec50

=

382

nM

-6.417937

BindingDB

EC50=382nM

Q12879,Q12879,Q05586,Q05586

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

Cc1sc2nc(COc3ccc(F)cc3)cc(=O)n2c1[C@@H]1C[C@H]1CO

360.41

2.87832

63.83

5

25

1

6

0.759915

7eou

NMR

2,021

6RM

C

902

ec50

=

382

nM

-6.417937

BindingDB

EC50=382nM

Q12879,Q12879,Q05586,Q05586

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

Cc1sc2nc(COc3ccc(F)cc3)cc(=O)n2c1[C@@H]1C[C@H]1CO

360.41

2.87832

63.83

5

25

1

6

0.759915

7epb

NMR

2,021

40F

A

901

ki

=

72

nM

-7.142668

BindingDB

Ki=72nM,EC50=5.1nM,IC50=5.6nM

Q14416,Q14416

Metabotropic glutamate receptor 2,Metabotropic glutamate receptor 2

[NH3+][C@@]1(C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21

184.171

-3.8771

107.9

2

13

1

4

0.473133

7epb

NMR

2,021

40F

B

901

ki

=

72

nM

-7.142668

BindingDB

Ki=72nM,EC50=5.1nM,IC50=5.6nM

Q14416,Q14416

Metabotropic glutamate receptor 2,Metabotropic glutamate receptor 2

[NH3+][C@@]1(C(=O)[O-])CC[C@H]2[C@H](C(=O)[O-])[C@H]21

184.171

-3.8771

107.9

2

13

1

4

0.473133

7ew1

NMR

2,021

J8C

A

401

ec50

=

0.98

nM

-9.008774

BindingDB

EC50=0.980000nM

Q9H228

Sphingosine 1-phosphate receptor 5

CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1C[N@H+]1C[C@H](C(=O)[O-])C1

516.604

4.0209

66.16

9

37

1

4

0.404561

7ew2

NMR

2,021

J89

R

401

ki

=

13

nM

-7.886057

BindingDB

IC50=6.3nM,EC50=3.3nM,Ki=13nM

Q99500

Sphingosine 1-phosphate receptor 3

CCCCCCCCc1ccc(CC[C@]([NH3+])(CO)COP(=O)([O-])[O-])cc1

386.449

1.3405

120.29

14

26

2

5

0.369202

7ew3

NMR

2,021

S1P

R

401

ic50

=

0.66

nM

-9.180456

BindingDB

EC50=1.2nM,IC50=0.66nM

Q99500

Sphingosine 1-phosphate receptor 3

CCCCCCCCCCCCC/C=C\[C@@H](O)[C@@H]([NH3+])COP(=O)([O-])[O-]

378.47

2.0604

120.29

17

25

2

5

0.227956

7ew4

NMR

2,021

JF9

R

401

ec50

=

105

nM

-6.978811

BindingDB

EC50=105nM

Q99500

Sphingosine 1-phosphate receptor 3

O=C(c1cc(C2CC2)on1)N(C1CCCCC1)C1CCCCC1

316.445

4.6596

46.34

4

23

0

3

0.811322

7f3g

2.1

2,021

RXT

A

701

kd

=

68

nM

-7.167491

BindingDB

Kd=68nM

O15075,O15075

Isoform 4 of Serine/threonine-protein kinase DCLK1,Isoform 4 of Serine/threonine-protein kinase DCLK1

N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1

306.373

3.46638

83.18

4

23

1

5

0.799679

7f3g

2.1

2,021

RXT

B

701

kd

=

68

nM

-7.167491

BindingDB

Kd=68nM

O15075,O15075

Isoform 4 of Serine/threonine-protein kinase DCLK1,Isoform 4 of Serine/threonine-protein kinase DCLK1

N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1

306.373

3.46638

83.18

4

23

1

5

0.799679

7f3m

2.289

2,022

GX3

A

801

ki

=

73

nM

-7.136677

BindingDB

Ki=73nM,IC50=19nM

P22455

Fibroblast growth factor receptor 4

C=CC(=O)N1CC[NH+](CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1

562.478

2.1274

103.02

9

38

2

8

0.385562

7f3y

2.252

2,021

MTX

A

702

ic50

=

84

nM

-7.075721

BindingDB

IC50=84nM

P13922,P13922

Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase

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

7f3y

2.252

2,021

MTX

A

704

ic50

=

84

nM

-7.075721

BindingDB

IC50=84nM

P13922,P13922

Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase

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

7f3y

2.252

2,021

MTX

B

702

ic50

=

84

nM

-7.075721

BindingDB

IC50=84nM

P13922,P13922

Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase

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

7f3z

2.6

2,021

TOP

A

703

ki

=

10.3

nM

-7.987163

BindingDB

Ki=10.3nM,IC50=10nM

P13922,P13922

Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase

COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

290.323

1.2576

105.51

5

21

2

7

0.853356

7f3z

2.6

2,021

TOP

B

703

ki

=

10.3

nM

-7.987163

BindingDB

Ki=10.3nM,IC50=10nM

P13922,P13922

Bifunctional dihydrofolate reductase-thymidylate synthase,Bifunctional dihydrofolate reductase-thymidylate synthase

COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

290.323

1.2576

105.51

5

21

2

7

0.853356

7f58

NMR

2,021

1I8

R

601

ki

=

3

nM

-8.522879

BindingDB

IC50=1.2nM,EC50=3.6nM,Ki=3nM

P32245

Melanocortin receptor 4

O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2C[NH2+]1

590.192

3.5364

96.73

8

42

2

5

0.420048

7fd8

NMR

2,021

QUS

A

902

ki

>=

10,000

nM

-5

BindingDB

Ki=>10000nM,EC50=630nM

P41594

Metabotropic glutamate receptor 5

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

189.127

-4.51

135.77

3

13

2

6

0.493327

7fd8

NMR

2,021

QUS

B

902

ki

>=

10,000

nM

-5

BindingDB

Ki=>10000nM,EC50=630nM

P41594

Metabotropic glutamate receptor 5

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

189.127

-4.51

135.77

3

13

2

6

0.493327

7fd9

NMR

2,021

Z99

A

902

ki

=

8,200

nM

-5.086186

BindingDB

Ki=8200nM

P41594

Metabotropic glutamate receptor 5

[NH3+][C@](CC1c2ccccc2Oc2ccccc21)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]

352.366

-0.5691

117.13

5

26

1

5

0.773301

7fd9

NMR

2,021

Z99

B

902

ki

=

8,200

nM

-5.086186

BindingDB

Ki=8200nM

P41594

Metabotropic glutamate receptor 5

[NH3+][C@](CC1c2ccccc2Oc2ccccc21)(C(=O)[O-])[C@H]1C[C@@H]1C(=O)[O-]

352.366

-0.5691

117.13

5

26

1

5

0.773301

7jhd

2.402

2,020

V9J

A

601

ec50

=

0.8

nM

-9.09691

BindingDB

EC50=0.800000nM

P03372

Estrogen receptor

Oc1ccc(Oc2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1

352.386

5.9109

49.69

3

25

2

4

0.481701

7jhd

2.402

2,020

V9J

B

601

ec50

=

0.8

nM

-9.09691

BindingDB

EC50=0.800000nM

P03372

Estrogen receptor

Oc1ccc(Oc2sc3cc(O)ccc3c2-c2ccc(F)cc2)cc1

352.386

5.9109

49.69

3

25

2

4

0.481701

7jir

2.09

2,020

TTT

A

501

kd

=

2,700

nM

-5.568636

BindingDB

IC50=1610nM,Kd=2700nM,EC50=27600nM

P0DTD1

Papain-like protease

Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12

304.393

4.22142

55.12

3

23

2

0.711735

7jis

2.42

2,020

VBS

A

1101

ic50

=

1.9

nM

-8.721246

MOAD

ic50=1.9nM

O00329

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

CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(Cc3ccccc3)C(=O)N4)ncnc21

475.556

4.73112

98.48

5

36

1

7

0.394566

7jnr

1.443

2,020

VFG

A

302

ki

=

66.5

nM

-7.177178

MOAD

Ki=66.5nM

P00918

Carbonic anhydrase 2

CCC(=O)Nc1nnc(S(N)(=O)=O)s1

236.278

-0.466

115.04

3

14

2

6

0.688505

7jnt

2.214

2,020

VFA

A

501

ic50

=

6.3

nM

-8.200659

MOAD

ic50=6.3nM

O75116

Rho-associated protein kinase 2

COc1cccc(CNC(=O)c2ccc3c(c2)OCc2cnccc2-3)c1

346.386

3.5796

60.45

4

26

1

4

0.784345

7jnt

2.214

2,020

VFA

B

501

ic50

=

6.3

nM

-8.200659

MOAD

ic50=6.3nM

O75116

Rho-associated protein kinase 2

COc1cccc(CNC(=O)c2ccc3c(c2)OCc2cnccc2-3)c1

346.386

3.5796

60.45

4

26

1

4

0.784345

7jnt

2.214

2,020

VFA

C

501

ic50

=

6.3

nM

-8.200659

MOAD

ic50=6.3nM

O75116

Rho-associated protein kinase 2

COc1cccc(CNC(=O)c2ccc3c(c2)OCc2cnccc2-3)c1

346.386

3.5796

60.45

4

26

1

4

0.784345

7jnt

2.214

2,020

VFA

D

501

ic50

=

6.3

nM

-8.200659

MOAD

ic50=6.3nM

O75116

Rho-associated protein kinase 2

COc1cccc(CNC(=O)c2ccc3c(c2)OCc2cnccc2-3)c1

346.386

3.5796

60.45

4

26

1

4

0.784345

7jnt

2.214

2,020

VFA

E

501

ic50

=

6.3

nM

-8.200659

MOAD

ic50=6.3nM

O75116

Rho-associated protein kinase 2

COc1cccc(CNC(=O)c2ccc3c(c2)OCc2cnccc2-3)c1

346.386

3.5796

60.45

4

26

1

4

0.784345

7jnt

2.214

2,020

VFA

F

501

ic50

=

6.3

nM

-8.200659

MOAD

ic50=6.3nM

O75116

Rho-associated protein kinase 2

COc1cccc(CNC(=O)c2ccc3c(c2)OCc2cnccc2-3)c1

346.386

3.5796

60.45

4

26

1

4

0.784345

7jnt

2.214

2,020

VFA

G

501

ic50

=

6.3

nM

-8.200659

MOAD

ic50=6.3nM

O75116

Rho-associated protein kinase 2

COc1cccc(CNC(=O)c2ccc3c(c2)OCc2cnccc2-3)c1

346.386

3.5796

60.45

4

26

1

4

0.784345

7jnt

2.214

2,020

VFA

H

501

ic50

=

6.3

nM

-8.200659

MOAD

ic50=6.3nM

O75116

Rho-associated protein kinase 2

COc1cccc(CNC(=O)c2ccc3c(c2)OCc2cnccc2-3)c1

346.386

3.5796

60.45

4

26

1

4

0.784345

7jnv

1.49

2,020

VFJ

A

304

ki

=

53.8

nM

-7.269218

MOAD

Ki=53.8nM

P00918

Carbonic anhydrase 2

CCCC(=O)Nc1nnc(S(N)(=O)=O)s1

250.305

-0.0759

115.04

4

15

2

6

0.725305

7jnw

1.292

2,020

VFM

A

302

ki

=

75.1

nM

-7.12436

MOAD

Ki=75.1nM

P00918

Carbonic anhydrase 2

CC(C)C(=O)Nc1nnc(S(N)(=O)=O)s1

250.305

-0.22

115.04

3

15

2

6

0.719476

7jnx

1.286

2,020

VGS

A

303

ki

=

63.4

nM

-7.197911

MOAD

Ki=63.4nM

P00918

Carbonic anhydrase 2

CC(C)(C)C(=O)Nc1nnc(S(N)(=O)=O)s1

264.332

0.1701

115.04

2

16

2

6

0.738704

7jnz

1.289

2,020

VGV

A

303

ki

=

62.8

nM

-7.20204

MOAD

Ki=62.8nM

P00918

Carbonic anhydrase 2

NS(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1

290.37

0.7043

115.04

3

18

2

6

0.795177

7jo0

1.607

2,020

VFG

A

302

ki

=

12.8

nM

-7.89279

MOAD

Ki=12.8nM

P00918

Carbonic anhydrase 2

CCC(=O)Nc1nnc(S(N)(=O)=O)s1

236.278

-0.466

115.04

3

14

2

6

0.688505

7jo1

1.499

2,020

VFJ

A

302

ki

=

2.1

nM

-8.677781

MOAD

Ki=2.1nM

P00918

Carbonic anhydrase 2

CCCC(=O)Nc1nnc(S(N)(=O)=O)s1

250.305

-0.0759

115.04

4

15

2

6

0.725305

7jo2

1.307

2,020

VFM

A

302

ki

=

2.4

nM

-8.619789

MOAD

Ki=2.4nM

P00918

Carbonic anhydrase 2

CC(C)C(=O)Nc1nnc(S(N)(=O)=O)s1

250.305

-0.22

115.04

3

15

2

6

0.719476

7jo3

1.454

2,020

VGS

A

302

ki

=

8.2

nM

-8.086186

MOAD

Ki=8.2nM

P00918

Carbonic anhydrase 2

CC(C)(C)C(=O)Nc1nnc(S(N)(=O)=O)s1

264.332

0.1701

115.04

2

16

2

6

0.738704

7job

1.381

2,020

VGV

A

302

ki

=

15.7

nM

-7.8041

MOAD

Ki=15.7nM

P00918

Carbonic anhydrase 2

NS(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1

290.37

0.7043

115.04

3

18

2

6

0.795177

7joc

1.385

2,020

ARZ

A

302

ic50

=

6.4

nM

-8.19382

MOAD

ic50=6.4nM

P00918

Carbonic anhydrase 2

NS(=O)(=O)c1nnc(NC(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)s1

342.446

1.3404

115.04

3

22

2

6

0.804385

7jou

3.318

2,020

VFS

A

4000

ic50

=

9.61

nM

-8.017277

BindingDB

IC50=9.61nM

Q13464

Rho-associated protein kinase 1

COc1cc(C(=O)N[C@H](CO)c2ccccc2)ccc1-c1cn[nH]c1

337.379

2.5487

87.24

6

25

3

4

0.644985

7jov

2.586

2,020

VFS

A

502

ic50

=

2.9

nM

-8.537602

BindingDB

IC50=2.90nM

O75116

Rho-associated protein kinase 2

COc1cc(C(=O)N[C@H](CO)c2ccccc2)ccc1-c1cn[nH]c1

337.379

2.5487

87.24

6

25

3

4

0.644985

7jov

2.586

2,020

VFS

B

501

ic50

=

2.9

nM

-8.537602

BindingDB

IC50=2.90nM

O75116

Rho-associated protein kinase 2

COc1cc(C(=O)N[C@H](CO)c2ccccc2)ccc1-c1cn[nH]c1

337.379

2.5487

87.24

6

25

3

4

0.644985

7jov

2.586

2,020

VFS

C

501

ic50

=

2.9

nM

-8.537602

BindingDB

IC50=2.90nM

O75116

Rho-associated protein kinase 2

COc1cc(C(=O)N[C@H](CO)c2ccccc2)ccc1-c1cn[nH]c1

337.379

2.5487

87.24

6

25

3

4

0.644985

7jov

2.586

2,020

VFS

D

501

ic50

=

2.9

nM

-8.537602

BindingDB

IC50=2.90nM

O75116

Rho-associated protein kinase 2

COc1cc(C(=O)N[C@H](CO)c2ccccc2)ccc1-c1cn[nH]c1

337.379

2.5487

87.24

6

25

3

4

0.644985

7jov

2.586

2,020

VFS

E

501

ic50

=

2.9

nM

-8.537602

BindingDB

IC50=2.90nM

O75116

Rho-associated protein kinase 2

COc1cc(C(=O)N[C@H](CO)c2ccccc2)ccc1-c1cn[nH]c1

337.379

2.5487

87.24

6

25

3

4

0.644985

7jov

2.586

2,020

VFS

F

502

ic50

=

2.9

nM

-8.537602

BindingDB

IC50=2.90nM

O75116

Rho-associated protein kinase 2

COc1cc(C(=O)N[C@H](CO)c2ccccc2)ccc1-c1cn[nH]c1

337.379

2.5487

87.24

6

25

3

4

0.644985

7jov

2.586

2,020

VFS

G

501

ic50

=

2.9

nM

-8.537602

BindingDB

IC50=2.90nM

O75116

Rho-associated protein kinase 2

COc1cc(C(=O)N[C@H](CO)c2ccccc2)ccc1-c1cn[nH]c1

337.379

2.5487

87.24

6

25

3

4

0.644985

7jov

2.586

2,020

VFS

H

501

ic50

=

2.9

nM

-8.537602

BindingDB

IC50=2.90nM

O75116

Rho-associated protein kinase 2

COc1cc(C(=O)N[C@H](CO)c2ccccc2)ccc1-c1cn[nH]c1

337.379

2.5487

87.24

6

25

3

4

0.644985

7jqg

2.15

2,021

EDK

A

501

ki

=

0.0497

nM

-10.303644

BindingDB

EC50=130nM,Ki=0.049700nM

P37231

Peroxisome proliferator-activated receptor gamma

CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1

494.571

3.6009

94.59

12

37

1

7

0.300822

7jqg

2.15

2,021

EDK

B

501

ki

=

0.0497

nM

-10.303644

BindingDB

EC50=130nM,Ki=0.049700nM

P37231

Peroxisome proliferator-activated receptor gamma

CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)[O-])cc1)c1ccccn1

494.571

3.6009

94.59

12

37

1

7

0.300822

7jra

2.1

2,020

VGY

B

301

ic50

=

17

nM

-7.769551

MOAD

ic50=17.0nM

P01375,P01375,P01375

Tumor necrosis factor,Tumor necrosis factor,Tumor necrosis factor

C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1F

436.918

5.8848

70.93

5

31

2

5

0.408161

7jrn

2.48

2,020

TTT

A

401

kd

=

2,700

nM

-5.568636

BindingDB

IC50=1610nM,Kd=2700nM,EC50=27600nM

P0DTD1

Non-structural protein 3

Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12

304.393

4.22142

55.12

3

23

2

0.711735

7jrn

2.48

2,020

TTT

J

401

kd

=

2,700

nM

-5.568636

BindingDB

IC50=1610nM,Kd=2700nM,EC50=27600nM

P0DTD1

Non-structural protein 3

Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12

304.393

4.22142

55.12

3

23

2

0.711735

7jsj

NMR

2,021

X3M

A

602

ic50

=

15,849

nM

-4.799998

BindingDB

IC50=15849nM

Q86YT5,Q86YT5

Solute carrier family 13 member 5,Solute carrier family 13 member 5

CC(C)(C)c1ccc(CC[C@@](O)(CC(=O)[O-])C(=O)[O-])cc1

292.331

-0.4623

100.49

6

21

1

5

0.764202

7jsj

NMR

2,021

X3M

B

602

ic50

=

15,849

nM

-4.799998

BindingDB

IC50=15849nM

Q86YT5,Q86YT5

Solute carrier family 13 member 5,Solute carrier family 13 member 5

CC(C)(C)c1ccc(CC[C@@](O)(CC(=O)[O-])C(=O)[O-])cc1

292.331

-0.4623

100.49

6

21

1

5

0.764202

7ju5

1.9

2,020

Q4J

A

1101

ic50

=

6,000

nM

-5.221849

BindingDB

IC50=6000nM

P07949,P07949

Proto-oncogene tyrosine-protein kinase receptor Ret,Proto-oncogene tyrosine-protein kinase receptor Ret

CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1

533.612

4.20014

135.53

8

39

3

9

0.306678

7ju5

1.9

2,020

Q4J

B

1101

ic50

=

6,000

nM

-5.221849

BindingDB

IC50=6000nM

P07949,P07949

Proto-oncogene tyrosine-protein kinase receptor Ret,Proto-oncogene tyrosine-protein kinase receptor Ret

CO[C@]1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CC[C@@H](c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1

533.612

4.20014

135.53

8

39

3

9

0.306678

7ju6

2.06

2,020

Q6G

A

1101

ic50

=

14

nM

-7.853872

BindingDB

IC50=14.0nM

P07949,P07949

Proto-oncogene tyrosine-protein kinase receptor Ret,Proto-oncogene tyrosine-protein kinase receptor Ret

COc1ccc(C[N@H+]2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1

526.621

1.86728

113.24

8

39

2

9

0.357887

7ju6

2.06

2,020

Q6G

B

1101

ic50

=

14

nM

-7.853872

BindingDB

IC50=14.0nM

P07949,P07949

Proto-oncogene tyrosine-protein kinase receptor Ret,Proto-oncogene tyrosine-protein kinase receptor Ret

COc1ccc(C[N@H+]2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1

526.621

1.86728

113.24

8

39

2

9

0.357887

7juo

2.2

2,021

YF2

A

1201

kd

<=

1

nM

-9

BindingDB

Kd=<1.000000nM

Q92793,Q92793,Q92793

CREB-binding protein,CREB-binding protein,CREB-binding protein

CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1

552.66

4.8517

114.67

7

40

2

7

0.293841

7juo

2.2

2,021

YF2

B

1201

kd

<=

1

nM

-9

BindingDB

Kd=<1.000000nM

Q92793,Q92793,Q92793

CREB-binding protein,CREB-binding protein,CREB-binding protein

CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1

552.66

4.8517

114.67

7

40

2

7

0.293841

7juo

2.2

2,021

YF2

C

1201

kd

<=

1

nM

-9

BindingDB

Kd=<1.000000nM

Q92793,Q92793,Q92793,Q92793

CREB-binding protein,CREB-binding protein,CREB-binding protein,CREB-binding protein

CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1

552.66

4.8517

114.67

7

40

2

7

0.293841

7juo

2.2

2,021

YF2

D

1201

kd

<=

1

nM

-9

BindingDB

Kd=<1.000000nM

Q92793,Q92793,Q92793,Q92793

CREB-binding protein,CREB-binding protein,CREB-binding protein,CREB-binding protein

CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1

552.66

4.8517

114.67

7

40

2

7

0.293841

7juo

2.2

2,021

YF2

E

1201

kd

<=

1

nM

-9

BindingDB

Kd=<1.000000nM

Q92793,Q92793,Q92793,Q92793

CREB-binding protein,CREB-binding protein,CREB-binding protein,CREB-binding protein

CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1

552.66

4.8517

114.67

7

40

2

7

0.293841

7juo

2.2

2,021

YF2

F

1201

kd

<=

1

nM

-9

BindingDB

Kd=<1.000000nM

Q92793,Q92793,Q92793

CREB-binding protein,CREB-binding protein,CREB-binding protein

CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1

552.66

4.8517

114.67

7

40

2

7

0.293841

7juo

2.2

2,021

YF2

G

1201

kd

<=

1

nM

-9

BindingDB

Kd=<1.000000nM

Q92793,Q92793,Q92793,Q92793

CREB-binding protein,CREB-binding protein,CREB-binding protein,CREB-binding protein

CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1

552.66

4.8517

114.67

7

40

2

7

0.293841

7juo

2.2

2,021

YF2

H

1201

kd

<=

1

nM

-9

BindingDB

Kd=<1.000000nM

Q92793,Q92793,Q92793

CREB-binding protein,CREB-binding protein,CREB-binding protein

CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1

552.66

4.8517

114.67

7

40

2

7

0.293841

7jup

NMR

2,021

VKM

A

1101

ic50

=

5.6

nM

-8.251812

BindingDB

IC50=5.60nM

O75762,O75762

Transient receptor potential cation channel subfamily A member 1,Transient receptor potential cation channel subfamily A member 1

Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(F)cc5)C4)no3)c(=O)c21

396.382

1.9456

100.86

4

29

0

9

0.519565

7jup

NMR

2,021

VKM

B

1101

ic50

=

5.6

nM

-8.251812

BindingDB

IC50=5.60nM

O75762,O75762

Transient receptor potential cation channel subfamily A member 1,Transient receptor potential cation channel subfamily A member 1

Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(F)cc5)C4)no3)c(=O)c21

396.382

1.9456

100.86

4

29

0

9

0.519565

7jup

NMR

2,021

VKM

C

1101

ic50

=

5.6

nM

-8.251812

BindingDB

IC50=5.60nM

O75762,O75762

Transient receptor potential cation channel subfamily A member 1,Transient receptor potential cation channel subfamily A member 1

Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(F)cc5)C4)no3)c(=O)c21

396.382

1.9456

100.86

4

29

0

9

0.519565

7jup

NMR

2,021

VKM

D

1101

ic50

=

5.6

nM

-8.251812

BindingDB

IC50=5.60nM

O75762

Transient receptor potential cation channel subfamily A member 1

Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(F)cc5)C4)no3)c(=O)c21

396.382

1.9456

100.86

4

29

0

9

0.519565

7jv5

NMR

2,021

SK0

R

501

ki

=

7

nM

-8.154902

BindingDB

EC50=4.7nM,Ki=7nM

P21728

D(1A) dopamine receptor

Oc1cc2c(c(Cl)c1O)CC[NH2+]C[C@@H]2c1ccccc1

290.77

2.0026

57.07

1

20

3

2

0.703782

7jv8

2.46

2,020

VPD

A

604

ic50

=

0.25

nM

-9.60206

MOAD

ic50=0.25nM

P21589

5'-nucleotidase

COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)([O-])[O-]

535.878

-1.2813

207.2

10

35

4

14

0.20655

7jv8

2.46

2,020

VPD

B

604

ic50

=

0.25

nM

-9.60206

MOAD

ic50=0.25nM

P21589

5'-nucleotidase

COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)([O-])[O-]

535.878

-1.2813

207.2

10

35

4

14

0.20655

7jv8

2.46

2,020

VPD

C

604

ic50

=

0.25

nM

-9.60206

MOAD

ic50=0.25nM

P21589

5'-nucleotidase

COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)([O-])[O-]

535.878

-1.2813

207.2

10

35

4

14

0.20655