StructureCloud/HiQBind · Data Studio · Datasets at Hugging Face

6h75

1.45

2,019

SLB

A

401

kd

=

42

uM

-4.376751

MOAD

Kd=42.0uM

P44542

Sialic acid-binding periplasmic protein SiaP

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

308.263

-5.2065

179.61

5

21

6

9

0.289142

6h76

1.5

2,019

SLB

A

401

kd

=

0.03

uM

-7.522879

MOAD

Kd=0.03uM

P44542

Sialic acid-binding periplasmic protein SiaP

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

308.263

-5.2065

179.61

5

21

6

9

0.289142

6h7d

2.4

2,019

BGC

A

600

kd

=

3.2

uM

-5.49485

MOAD

Kd=3.2uM

Q9LT15

Sugar transport protein 10

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

180.156

-3.2214

110.38

1

12

5

6

0.290153

6h7e

2.3

2,020

CMP

A

401

kd

=

4,500

nM

-5.346787

BindingDB

Kd=4500nM

O95398

cDNA FLJ56134, highly similar to Rap guanine nucleotide exchange factor 3

Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1O

328.201

-1.4494

157.67

1

22

2

11

0.593077

6h7e

2.3

2,020

CMP

B

401

kd

=

4,500

nM

-5.346787

BindingDB

Kd=4500nM

O95398

cDNA FLJ56134, highly similar to Rap guanine nucleotide exchange factor 3

Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O

328.201

-1.4494

157.67

1

22

2

11

0.593077

6h7y

1.81

2,018

FVZ

A

833

ic50

=

0.35

nM

-9.455932

MOAD

ic50=0.35nM

Q04609

Glutamate carboxypeptidase 2

O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)cc1)C(=O)[O-])C(=O)[O-]

424.361

-2.9992

190.62

12

30

3

8

0.316026

6h7z

2.0

2,018

FVW

A

832

ic50

=

0.075

nM

-10.124939

MOAD

ic50=0.075nM

Q04609

Glutamate carboxypeptidase 2

CN(C(=O)CCC[C@H](NC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])c1ccc(F)nc1

439.376

-3.5799

194.72

12

31

2

9

0.309509

6h8j

1.45

2,019

2PA

C

613

ki

=

0.62

nM

-9.207608

MOAD

Ki=0.62nM

P41020

Urease subunit alpha

NP(N)(=O)[O-]

95.018

-1.6278

92.17

0

5

2

0.353159

6ha4

1.33

2,019

T3Y

A

202

kd

=

107

uM

-3.970616

MOAD

Kd=107.0uM

B6HWK0

Pc24g00380 protein

O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2

740.72

0.802

309.72

4

48

4

16

0.185183

6hah

1.45

2,019

FWQ

A

101

kd

=

15.4

uM

-4.812479

MOAD

Kd=15.4uM

B6HWK0

Pc24g00380 protein

O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2

1,111.08

1.203

464.58

6

72

6

24

0.127413

6haj

1.5

2,019

EVB

B

101

kd

=

10.6

uM

-4.974694

MOAD

Kd=10.6uM

B6HWK0,B6HWK0

Pc24g00380 protein,Pc24g00380 protein

O=S(=O)([O-])c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)Cc1cc(S(=O)(=O)[O-])cc(c1O)C2

1,481.44

1.604

619.44

8

96

8

32

0.100162

6hb5

1.88

2,019

YSC

A

501

ki

=

1,484

nM

-5.828566

BindingDB

Ki=1484nM

P0AGJ9

Tyrosine--tRNA ligase

Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c(=O)n1

486.483

-3.6189

230.94

8

33

6

12

0.213106

6hb5

1.88

2,019

YSC

B

501

ki

=

1,484

nM

-5.828566

BindingDB

Ki=1484nM

P0AGJ9

Tyrosine--tRNA ligase

Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c(=O)n1

486.483

-3.6189

230.94

8

33

6

12

0.213106

6hb6

1.92

2,019

YSU

A

501

ki

=

43

nM

-7.366532

BindingDB

Ki=43nM

P0AGJ9

Tyrosine--tRNA ligase

[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O

487.467

-3.9078

224.89

8

33

6

11

0.212039

6hb6

1.92

2,019

YSU

B

501

ki

=

43

nM

-7.366532

BindingDB

Ki=43nM

P0AGJ9

Tyrosine--tRNA ligase

[NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O

487.467

-3.9078

224.89

8

33

6

11

0.212039

6hb7

1.9

2,019

Y3U

A

501

ki

=

149

nM

-6.826814

BindingDB

Ki=149nM

P0AGJ9

Tyrosine--tRNA ligase

Cn1c(=O)ccn([C@@H]2O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c1=O

501.494

-3.8974

214.03

8

34

5

12

0.236961

6hb7

1.9

2,019

Y3U

B

501

ki

=

149

nM

-6.826814

BindingDB

Ki=149nM

P0AGJ9

Tyrosine--tRNA ligase

Cn1c(=O)ccn([C@@H]2O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c1=O

501.494

-3.8974

214.03

8

34

5

12

0.236961

6hcv

2.2

2,019

FYE

A

601

ic50

=

0.005

uM

-8.30103

MOAD

ic50=0.005uM

Q8IDJ8,Q8IDJ8

Lysine--tRNA ligase,Lysine--tRNA ligase

O=C(NCC1(O)CCCCC1)c1cc(=O)c2cc(F)ccc2o1

319.332

2.3571

79.54

3

23

2

4

0.909989

6hcv

2.2

2,019

FYE

B

601

ic50

=

0.005

uM

-8.30103

MOAD

ic50=0.005uM

Q8IDJ8,Q8IDJ8

Lysine--tRNA ligase,Lysine--tRNA ligase

O=C(NCC1(O)CCCCC1)c1cc(=O)c2cc(F)ccc2o1

319.332

2.3571

79.54

3

23

2

4

0.909989

6hcw

1.46

2,019

FYB

A

602

ic50

=

0.13

uM

-6.886057

MOAD

ic50=0.13uM

Q5CR27,Q5CR27

Lysine--tRNA ligase,Lysine--tRNA ligase

O=C(NCC1(O)CCC(F)(F)CC1)c1cc(=O)c2cc(F)ccc2o1

355.312

2.6023

79.54

3

25

2

4

0.887041

6hcw

1.46

2,019

FYB

B

602

ic50

=

0.13

uM

-6.886057

MOAD

ic50=0.13uM

Q5CR27,Q5CR27

Lysine--tRNA ligase,Lysine--tRNA ligase

O=C(NCC1(O)CCC(F)(F)CC1)c1cc(=O)c2cc(F)ccc2o1

355.312

2.6023

79.54

3

25

2

4

0.887041

6hd4

2.03

2,018

STI

A

604

ic50

=

10.8

nM

-7.966576

BindingDB

IC50=10.8nM

P00520

Tyrosine-protein kinase ABL1

Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

494.623

3.17322

87.48

7

37

3

6

0.365917

6hd4

2.03

2,018

STI

B

602

ic50

=

10.8

nM

-7.966576

BindingDB

IC50=10.8nM

P00520

Tyrosine-protein kinase ABL1

Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

494.623

3.17322

87.48

7

37

3

6

0.365917

6hd6

2.3

2,018

STI

A

603

ic50

=

10.8

nM

-7.966576

BindingDB

IC50=10.8nM

P00520

Tyrosine-protein kinase ABL1

Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

494.623

3.17322

87.48

7

37

3

6

0.365917

6hd6

2.3

2,018

STI

B

601

ic50

=

10.8

nM

-7.966576

BindingDB

IC50=10.8nM

P00520

Tyrosine-protein kinase ABL1

Cc1ccc(NC(=O)c2ccc(C[NH+]3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1

494.623

3.17322

87.48

7

37

3

6

0.365917

6hde

1.82

2,019

DUP

A

202

kd

=

60.8

nM

-7.216096

MOAD

Kd=60.8nM

P06968,P06968,P06968

Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase

O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1

463.125

-4.4267

258.26

8

28

3

14

0.307472

6hde

1.82

2,019

DUP

A

201

kd

=

60.8

nM

-7.216096

MOAD

Kd=60.8nM

P06968,P06968

Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase

O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1

463.125

-4.4267

258.26

8

28

3

14

0.307472

6hde

1.82

2,019

DUP

B

201

kd

=

60.8

nM

-7.216096

MOAD

Kd=60.8nM

P06968,P06968,P06968

Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase,Deoxyuridine 5'-triphosphate nucleotidohydrolase

O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])N[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1

463.125

-4.4267

258.26

8

28

3

14

0.307472

6hdn

1.9

2,018

FZB

A

1206

ic50

=

3.16

uM

-5.500313

MOAD

ic50=3.16uM

Q6PL18

ATPase family AAA domain-containing protein 2

Cc1cc2ccnc(N[C@@H]3C[C@H]4CC[C@@H](C3)[N@@H+]4C)c2[nH]c1=O

299.398

0.85152

62.22

2

22

3

0.770335

6hdo

2.61

2,018

FZH

A

1203

ic50

=

251

nM

-6.600326

BindingDB

IC50=251nM

Q6PL18

ATPase family AAA domain-containing protein 2

Cc1cncc(-c2ccc(N[C@@H]3C[C@H]4CC[C@H]([NH2+]4)[C@H]3CCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1

535.734

3.70674

108.53

6

38

3

5

0.446035

6hdq

1.7

2,018

FZE

A

202

ic50

=

5.01

uM

-5.300162

MOAD

ic50=5.01uM

O60885

Bromodomain-containing protein 4

Cc1cncc(-c2cnc(N[C@@H]3C[C@H]4CC[C@H]([NH2+]4)[C@H]3CCC3CCC(F)(F)CC3)c3[nH]c(=O)c(C)cc23)c1

522.664

5.10244

87.28

6

38

3

4

0.420322

6hdu

1.793

2,019

GTP

A

900

kd

=

1.2

uM

-5.920819

MOAD

Kd=1.2uM

P57729,P57729,P57729

Ras-related protein Rab-38,Ras-related protein Rab-38,Ras-related protein Rab-38

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

519.149

-4.8637

310.42

8

32

4

18

0.237484

6hdu

1.793

2,019

GTP

B

900

kd

=

1.2

uM

-5.920819

MOAD

Kd=1.2uM

P57729

Ras-related protein Rab-38

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

519.149

-4.8637

310.42

8

32

4

18

0.237484

6hdu

1.793

2,019

GTP

C

900

kd

=

1.2

uM

-5.920819

MOAD

Kd=1.2uM

P57729

Ras-related protein Rab-38

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

519.149

-4.8637

310.42

8

32

4

18

0.237484

6hdu

1.793

2,019

GTP

D

900

kd

=

1.2

uM

-5.920819

MOAD

Kd=1.2uM

P57729

Ras-related protein Rab-38

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

519.149

-4.8637

310.42

8

32

4

18

0.237484

6hf5

1.8

2,018

G1N

A

306

ic50

=

6.7

uM

-5.173925

MOAD

ic50=6.7uM

Q9K2N0

Beta-lactamase class B VIM-2

O=C([O-])c1ncsc1NS(=O)(=O)c1cccnc1

284.298

-0.2976

112.08

4

18

1

7

0.824677

6hgf

1.651

2,019

HCY

B

501

kd

=

9.6

uM

-5.017729

MOAD

Kd=9.6uM

P01011,P01011

Alpha-1-antichymotrypsin,Alpha-1-antichymotrypsin

C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO

362.466

1.7816

94.83

2

26

3

5

0.696016

6hgg

1.787

2,019

HCY

A

401

kd

=

3.8

uM

-5.420216

MOAD

Kd=3.8uM

P01011,P01011

Alpha-1-antichymotrypsin,Alpha-1-antichymotrypsin

C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO

362.466

1.7816

94.83

2

26

3

5

0.696016

6hgi

1.517

2,019

C0R

A

401

kd

=

0.6

uM

-6.221849

MOAD

Kd=0.6uM

P01011,P01011

Alpha-1-antichymotrypsin,Alpha-1-antichymotrypsin

C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO

346.467

2.6667

74.6

2

25

2

4

0.80602

6hgj

1.825

2,019

AS4

A

401

kd

=

41.6

uM

-4.380907

MOAD

Kd=41.6uM

P01011,P01011

Alpha-1-antichymotrypsin,Alpha-1-antichymotrypsin

C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12

360.45

1.8457

91.67

3

26

2

5

0.749582

6hgr

1.52

2,019

IMP

A

200

ki

=

350

uM

-3.455932

MOAD

Ki=350.0uM

P07741,P07741

Adenine phosphoribosyltransferase,Adenine 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

6hgr

1.52

2,019

IMP

B

200

ki

=

350

uM

-3.455932

MOAD

Ki=350.0uM

P07741,P07741

Adenine phosphoribosyltransferase,Adenine 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

6hgs

1.55

2,019

5GP

A

200

ki

=

170

uM

-3.769551

MOAD

Ki=170.0uM

P07741,P07741

Adenine phosphoribosyltransferase,Adenine 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

6hgs

1.55

2,019

5GP

B

200

ki

=

170

uM

-3.769551

MOAD

Ki=170.0uM

P07741,P07741

Adenine phosphoribosyltransferase,Adenine 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

6hgv

2.0

2,019

G3Q

A

602

ic50

=

2.8

uM

-5.552842

MOAD

ic50=2.8uM

P34913

Bifunctional epoxide hydrolase 2

CC(C)(C)[NH2+]C[C@@H](O)COc1ccc(NC(=O)NC2CCCCC2)cc1

364.51

2.2424

87.2

7

26

4

3

0.59836

6hgw

2.407

2,019

G3W

A

601

ic50

=

3,600

nM

-5.443697

BindingDB

IC50=3600nM

P34913

Bifunctional epoxide hydrolase 2

Fc1ccc(CC[NH2+]Cc2ccc(Oc3ccccc3)cc2)cc1

322.403

3.9241

25.84

7

24

1

0.655492

6hgx

2.16

2,019

G3T

A

602

ic50

=

0.077

uM

-7.113509

MOAD

ic50=0.077uM

P34913

Bifunctional epoxide hydrolase 2

CC(C)(C)[N@@H+]1CCO[C@H](COc2ccc(NC(=O)NC3CCCCC3)cc2)C1

390.548

2.6018

64.03

5

28

3

0.724156

6hh2

1.449

2,019

GDP

A

201

kd

=

2.7

uM

-5.568636

MOAD

Kd=2.7uM

O14966

Ras-related protein Rab-7L1

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

440.178

-4.3487

261.06

6

28

4

15

0.309446

6hi5

1.59

2,019

G6E

A

1203

ic50

>=

150,000

nM

-3.823909

BindingDB

IC50=>150000nM

Q6PL18

ATPase family AAA domain-containing protein 2

CC(=O)c1nc(NC(=O)[C@@H](C)[NH3+])sc1-c1cncc(N)c1

306.371

0.5588

125.61

4

21

3

6

0.711469

6hi7

1.743

2,019

G6B

A

1203

ic50

>=

150,000

nM

-3.823909

BindingDB

IC50=>150000nM

Q6PL18

ATPase family AAA domain-containing protein 2

CC(=O)c1nc(NC(=O)[C@@H](C)[NH3+])sc1-c1cccc(N)c1

305.383

1.1638

112.72

4

21

3

5

0.580848

6hia

1.897

2,019

G7N

A

1201

ic50

>=

150,000

nM

-3.823909

BindingDB

IC50=>150000nM

Q6PL18

ATPase family AAA domain-containing protein 2

CC(=O)c1nc(NC(=O)[C@@H](C)NC(N)=[NH2+])sc1-c1cncc(N)c1

348.412

-1.0197

161.61

5

24

5

6

0.262279

6hib

2.029

2,019

G6Z

A

1201

ic50

=

80,000

nM

-4.09691

BindingDB

IC50=80000nM

Q6PL18

ATPase family AAA domain-containing protein 2

CC(=O)c1nc(NC(=O)C2([NH3+])CCC2)sc1-c1cncc(N)c1

332.409

1.093

125.61

4

23

3

6

0.722659

6hic

1.768

2,019

G7H

A

1201

ic50

>=

150,000

nM

-3.823909

BindingDB

IC50=>150000nM

Q6PL18

ATPase family AAA domain-containing protein 2

CC(=O)c1nc(NC(=O)[C@H]2C[NH2+]CCN2)sc1-c1ccc(N2CCCC2=O)cc1

414.511

0.6132

108.01

5

29

3

6

0.621689

6hie

2.05

2,019

G7Q

A

1201

kd

=

25,000

nM

-4.60206

BindingDB

Kd=25000nM,IC50=15000nM

Q6PL18

ATPase family AAA domain-containing protein 2

CC(=O)c1csc(NC(=O)[C@H]2C[NH2+]CCN2CCC2CCC(F)(F)CC2)n1

401.503

1.7474

78.91

6

27

2

5

0.71213

6hin

NMR

2,018

SRO

A

502

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hin

NMR

2,018

SRO

B

502

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hin

NMR

2,018

SRO

C

502

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hin

NMR

2,018

SRO

D

502

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hin

NMR

2,018

SRO

E

901

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hio

NMR

2,018

SRO

A

502

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hio

NMR

2,018

SRO

B

502

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hio

NMR

2,018

SRO

C

502

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hio

NMR

2,018

SRO

D

901

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hio

NMR

2,018

SRO

E

901

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hiq

NMR

2,018

SRO

A

502

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hiq

NMR

2,018

SRO

B

502

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hiq

NMR

2,018

SRO

C

502

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hiq

NMR

2,018

SRO

D

502

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6hiq

NMR

2,018

SRO

E

502

ki

=

361

nM

-6.442493

BindingDB

Ki=361nM,EC50=3400nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

[NH3+]CCc1c[nH]c2ccc(O)cc12

177.227

0.6579

63.66

2

13

3

1

0.619537

6his

NMR

2,018

TKT

A

501

ki

=

0.5

nM

-9.30103

BindingDB

Ki=0.5nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2

285.367

1.5328

46.53

2

21

2

0.822169

6his

NMR

2,018

TKT

B

501

ki

=

0.5

nM

-9.30103

BindingDB

Ki=0.5nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2

285.367

1.5328

46.53

2

21

2

0.822169

6his

NMR

2,018

TKT

C

501

ki

=

0.5

nM

-9.30103

BindingDB

Ki=0.5nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2

285.367

1.5328

46.53

2

21

2

0.822169

6his

NMR

2,018

TKT

D

501

ki

=

0.5

nM

-9.30103

BindingDB

Ki=0.5nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2

285.367

1.5328

46.53

2

21

2

0.822169

6his

NMR

2,018

TKT

E

501

ki

=

0.5

nM

-9.30103

BindingDB

Ki=0.5nM

P23979,P23979

5-hydroxytryptamine receptor 3A,5-hydroxytryptamine receptor 3A

C[N@@H+]1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2

285.367

1.5328

46.53

2

21

2

0.822169

6hjj

2.13

2,018

G7T

A

501

ic50

=

1.7

uM

-5.769551

MOAD

ic50=1.7uM

O14965

Aurora kinase A

Cc1cc(NC(=O)CCC(=O)c2ccc(F)c(C(F)(F)F)c2)ccc1-c1nn(C(C)C)c2ncnc(N)c12

528.51

5.72432

115.79

7

38

2

7

0.234033

6hjk

2.4

2,018

G7W

A

501

ic50

=

25

nM

-7.60206

MOAD

ic50=25.0nM

O14965

Aurora kinase A

CC(C)n1nc(-c2ccc(NC(=O)C=CC(=O)c3ccc(F)c(C(F)(F)F)c3)cc2)c2c(N)ncnc21

512.467

5.1919

115.79

6

37

2

7

0.208682

6hk3

2.35

2,019

G8B

A

401

kd

=

31.4

nM

-7.50307

MOAD

Kd=31.4nM

P49841,P49841

Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta

COc1ccccc1NC(=O)c1nc(-c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cnc1N

483.574

0.5057

131.95

6

34

3

7

0.465317

6hk3

2.35

2,019

G8B

B

401

kd

=

31.4

nM

-7.50307

MOAD

Kd=31.4nM

P49841,P49841

Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta

COc1ccccc1NC(=O)c1nc(-c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cnc1N

483.574

0.5057

131.95

6

34

3

7

0.465317

6hk4

2.5

2,019

G8E

A

408

kd

=

2.81

nM

-8.551294

MOAD

Kd=2.81nM

P49841,P49841

Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta

Nc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C(=O)Nc1cccnc1

440.485

1.394

140.4

5

31

2

8

0.606485

6hk4

2.5

2,019

G8E

B

409

kd

=

2.81

nM

-8.551294

MOAD

Kd=2.81nM

P49841,P49841

Glycogen synthase kinase-3 beta,Glycogen synthase kinase-3 beta

Nc1ncc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc1C(=O)Nc1cccnc1

440.485

1.394

140.4

5

31

2

8

0.606485

6hk7

3.2

2,019

G8N

A

403

ki

=

90

nM

-7.045757

BindingDB

Ki=90nM

P49841

Glycogen synthase kinase-3 beta

COCCNC(=O)c1nc(-c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cnc1N

435.53

-1.379

131.95

7

30

3

7

0.456864

6hke

2.11

2,018

MLT

A

401

kd

=

21

nM

-7.677781

MOAD

Kd=21.0nM

Q6N446

Possible TctC subunit of the Tripartite Tricarboxylate Transport(TTT) Family

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

132.071

-3.7628

100.49

3

9

1

5

0.424565

6hke

2.11

2,018

MLT

B

401

kd

=

21

nM

-7.677781

MOAD

Kd=21.0nM

Q6N446

Possible TctC subunit of the Tripartite Tricarboxylate Transport(TTT) Family

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

132.071

-3.7628

100.49

3

9

1

5

0.424565

6hke

2.11

2,018

MLT

C

401

kd

=

21

nM

-7.677781

MOAD

Kd=21.0nM

Q6N446

Possible TctC subunit of the Tripartite Tricarboxylate Transport(TTT) Family

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

132.071

-3.7628

100.49

3

9

1

5

0.424565

6hkj

2.09

2,018

G8W

A

818

ic50

=

0.99

nM

-9.004365

MOAD

ic50=0.99nM

Q04609

Glutamate carboxypeptidase 2

O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)nc1)C(=O)[O-])C(=O)[O-]

425.349

-3.6042

203.51

12

30

3

9

0.282505

6hkm

2.47

2,019

G92

A

1001

ic50

=

270

nM

-6.568636

MOAD

ic50=270.0nM

Q13164

Mitogen-activated protein kinase 7

COc1cc2ncnc(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)c2cc1OC

461.44

4.5654

73.78

5

33

0

6

0.554547

6hkn

2.33

2,019

G9E

A

1001

ic50

=

0.051

uM

-7.29243

MOAD

ic50=0.051uM

Q13164

Mitogen-activated protein kinase 7

COc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4N)CC3)ncnc2c1

446.429

4.139

90.57

4

32

1

6

0.60614

6hkx

2.8

2,019

GCE

A

602

ic50

=

6

nM

-8.221849

BindingDB

IC50=6.0nM

P52732,P52732

Kinesin-like protein KIF11,Kinesin-like protein KIF11

CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCC[NH3+])c1ccccc1

421.493

3.1635

72.78

6

29

1

4

0.728537

6hkx

2.8

2,019

GCE

B

602

ic50

=

6

nM

-8.221849

BindingDB

IC50=6.0nM

P52732,P52732

Kinesin-like protein KIF11,Kinesin-like protein KIF11

CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCC[NH3+])c1ccccc1

421.493

3.1635

72.78

6

29

1

4

0.728537

6hky

2.75

2,019

GCE

A

403

ic50

=

6

nM

-8.221849

BindingDB

IC50=6.0nM

P52732

Kinesin-like protein KIF11

CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCC[NH3+])c1ccccc1

421.493

3.1635

72.78

6

29

1

4

0.728537

6hky

2.75

2,019

GCE

B

403

ic50

=

6

nM

-8.221849

BindingDB

IC50=6.0nM

P52732,P52732,P52732

Kinesin-like protein KIF11,Kinesin-like protein KIF11,Kinesin-like protein KIF11

CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCC[NH3+])c1ccccc1

421.493

3.1635

72.78

6

29

1

4

0.728537

6hky

2.75

2,019

GCE

C

403

ic50

=

6

nM

-8.221849

BindingDB

IC50=6.0nM

P52732

Kinesin-like protein KIF11

CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCC[NH3+])c1ccccc1

421.493

3.1635

72.78

6

29

1

4

0.728537

6hkz

2.09

2,018

GBZ

A

818

ic50

=

0.13

nM

-9.886057

MOAD

ic50=0.13nM

Q04609

Glutamate carboxypeptidase 2

O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCC(=O)N(CCNC(=O)c1ccc(F)nc1)c1ccccc1)C(=O)[O-])C(=O)[O-]

572.526

-2.7797

223.82

16

41

3

10

0.17544

6hl1

1.599

2,019

JN3

A

501

ec50

=

8,660

nM

-5.062482

BindingDB

EC50=8660nM

Q96RI1

Bile acid receptor

C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

391.572

3.1432

80.59

4

28

2

4

0.77139

6hm1

1.54

2,019

AO3

A

501

kd

=

0.91

uM

-6.040959

MOAD

Kd=0.91uM

A8GFD6

Glycoside hydrolase family 18

CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@H](O)[C@H]4[NH+]=C(N(C)C)O[C@H]4[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@H]1O

623.633

-7.9681

263.17

9

43

10

15

0.114327

6hm6

2.1

2,018

GDK

A

701

ic50

=

3.16

uM

-5.500313

MOAD

ic50=3.16uM

P43405

SPLEEN TYROSINE KINASE

Cc1ccc(-c2ncccc2OCc2ccccn2)cc1

276.339

4.03102

35.01

4

21

0

3

0.721279

6hm7

1.64

2,018

GDH

A

701

ic50

=

79.4

nM

-7.100179

MOAD

ic50=79.4nM

P43405

Tyrosine-protein kinase SYK

COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CC[NH2+]CC2

375.492

3.30662

47.96

5

28

1

3

0.744305

6hmb

1.04

2,019

3NG

A

413

ki

=

0.22

nM

-9.657577

BindingDB

IC50=0.300000nM,Ki=0.220000nM

P19784

Casein kinase II subunit alpha'

O=C([O-])c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12

348.769

3.5435

77.94

3

25

1

5

0.572803

6hmk

2.06

2,018

7JC

A

1008

ic50

=

483

nM

-6.316053

BindingDB

IC50=483nM,EC50=480nM

Q86W56

Poly(ADP-ribose) glycohydrolase

Cc1ncc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc3n(C)c2=O)s1

420.516

1.34422

103.06

5

28

1

8

0.671037

6hmm

1.9

2,018

7JB

A

1004

ic50

>=

60,000

nM

-4.221849

BindingDB

EC50=30000nM,IC50=>6.0e+4nM

Q86W56

Poly(ADP-ribose) glycohydrolase

CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O

343.404

2.5388

80.31

2

24

1

4

0.775265