StructureCloud/HiQBind · Data Studio · Datasets at Hugging Face

4jzb

1.9

2,014

P2H

A

405

kd

=

342.5

nM

-6.465339

MOAD

Kd=342.5nM

Q4QBL1,Q4QBL1

Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase

O=P([O-])([O-])C(O)(C[n+]1cccc(-c2ccccc2)c1)P(=O)([O-])[O-]

356.187

-1.8854

150.49

5

23

1

7

0.485995

4jzb

1.9

2,014

P2H

B

402

kd

=

342.5

nM

-6.465339

MOAD

Kd=342.5nM

Q4QBL1,Q4QBL1

Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase

O=P([O-])([O-])C(O)(C[n+]1cccc(-c2ccccc2)c1)P(=O)([O-])[O-]

356.187

-1.8854

150.49

5

23

1

7

0.485995

4jzd

2.2

2,013

1NJ

H

301

ic50

=

0.005

uM

-8.30103

MOAD

ic50=0.005uM

P08709,P08709

Factor VIIa (Heavy Chain),Factor VIIa (Light Chain)

COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc(C(N)=[NH2+])cc2)n1

533.585

-0.0258

192.29

9

39

5

7

0.186949

4jze

1.52

2,013

1NK

H

301

ic50

=

0.007

uM

-8.154902

MOAD

ic50=0.007uM

P08709,P08709

Factor VIIa (Heavy Chain),Factor VIIa (Light Chain)

COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2ccc3c(N)nccc3c2)n1

556.599

2.6402

179.59

8

41

4

9

0.253701

4jzf

1.84

2,013

1NL

H

301

ic50

=

0.175

uM

-6.756962

MOAD

ic50=0.175uM

P08709,P08709

Factor VIIa (Heavy Chain),Factor VIIa (Light Chain)

COc1ccc(-c2ccc(C(=O)N[C@H](CO)C(C)(C)C)cc2C(=O)[O-])c(C(=O)Nc2cccc(C(N)=O)c2)n1

533.561

1.6087

183.77

9

39

4

8

0.319569

4jzi

2.0

2,014

N4C

A

900

ki

=

40

nM

-7.39794

BindingDB

Ki=40nM

Q9Y5Y6

Suppressor of tumorigenicity 14 protein

NC(=[NH2+])c1ccc(Oc2cc(C(=O)N[C@H]3CC[C@H]([NH3+])CC3)cc(Oc3ccc(C(N)=[NH2+])cc3)n2)cc1

490.588

-1.1221

191.31

8

36

6

4

0.171

4jzr

2.1

2,013

4JR

A

402

ic50

=

15.8

nM

-7.801343

MOAD

ic50=15.8nM

Q9GZT9

Egl nine homolog 1

Cn1ccnc1C[N@H+]1CC[C@@]2(CCN(c3ccc(-c4ccccc4)cc3)C2=O)CC1

401.534

2.6891

42.57

4

30

1

3

0.730492

4jzx

1.8

2,014

476

A

402

kd

=

198.6

nM

-6.702021

MOAD

Kd=198.6nM

Q4QBL1,Q4QBL1

Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase

CCCCc1ccc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1

320.198

-1.5298

130.26

7

20

0

6

0.442331

4jzx

1.8

2,014

476

B

402

kd

=

198.6

nM

-6.702021

MOAD

Kd=198.6nM

Q4QBL1,Q4QBL1

Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase

CCCCc1ccc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1

320.198

-1.5298

130.26

7

20

0

6

0.442331

4k0s

1.802

2,014

AZM

A

302

kd

=

17

nM

-7.769551

BindingDB

Ki=12nM,Kd=17nM,IC50=10nM

P00918

Carbonic anhydrase 2

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

222.251

-0.8561

115.04

2

13

2

6

0.631859

4k0t

1.78

2,014

D9Z

A

303

ki

=

12

nM

-7.920819

BindingDB

Ki=12nM

P00918

Carbonic anhydrase 2

NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1

275.742

1.5059

85.94

2

16

1

5

0.899922

4k0y

1.954

2,013

1OA

A

401

ki

=

15

nM

-7.823909

MOAD

Ki=15.0nM

P11309

Serine/threonine-protein kinase pim-1

O=C(Nc1ccc(F)cc1)c1cnn2c(O)cc(C3CC[NH2+]CC3)nc12

356.381

1.2671

96.13

3

26

3

5

0.658402

4k0z

1.799

2,014

MZM

A

308

ki

=

14

nM

-7.853872

BindingDB

Ki=14nM,IC50=21nM,EC50=4e+1nM

P00918

Carbonic anhydrase 2

CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C

236.278

-1.4238

107.41

1

14

1

6

0.64491

4k10

2.3

2,014

NI9

A

406

kd

=

119.5

nM

-6.922632

MOAD

Kd=119.5nM

Q4QBL1,Q4QBL1

Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase

O=P([O-])([O-])C(O)(C[n+]1cccc(F)c1)P(=O)([O-])[O-]

298.079

-3.4133

150.49

4

18

1

7

0.448792

4k10

2.3

2,014

NI9

B

405

kd

=

119.5

nM

-6.922632

MOAD

Kd=119.5nM

Q4QBL1,Q4QBL1

Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase

O=P([O-])([O-])C(O)(C[n+]1cccc(F)c1)P(=O)([O-])[O-]

298.079

-3.4133

150.49

4

18

1

7

0.448792

4k10

2.3

2,014

NI9

C

405

kd

=

119.5

nM

-6.922632

MOAD

Kd=119.5nM

Q4QBL1,Q4QBL1

Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase

O=P([O-])([O-])C(O)(C[n+]1cccc(F)c1)P(=O)([O-])[O-]

298.079

-3.4133

150.49

4

18

1

7

0.448792

4k10

2.3

2,014

NI9

D

405

kd

=

119.5

nM

-6.922632

MOAD

Kd=119.5nM

Q4QBL1,Q4QBL1

Farnesyl pyrophosphate synthase,Farnesyl pyrophosphate synthase

O=P([O-])([O-])C(O)(C[n+]1cccc(F)c1)P(=O)([O-])[O-]

298.079

-3.4133

150.49

4

18

1

7

0.448792

4k11

2.3

2,014

0J9

A

601

ic50

=

1,300

nM

-5.886057

BindingDB

IC50=1300nM

P12931

Proto-oncogene tyrosine-protein kinase Src

CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21

317.396

3.9837

69.62

1

24

1

5

0.576208

4k13

1.6

2,014

ETS

A

304

kd

=

0.043

nM

-10.366532

BindingDB

Ki=9nM,IC50=26.61nM,Kd=0.043000nM

P00918

Carbonic anhydrase 2

CC[NH2+][C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21

325.457

-0.4142

110.91

3

19

2

5

0.786337

4k18

2.051

2,013

1OB

A

402

ki

=

1.1

nM

-8.958607

MOAD

Ki=1.1nM

P11309

Serine/threonine-protein kinase pim-1

N#Cc1ccc(Cc2cc(O)n3ncc(C(=O)Nc4ccc(F)cc4)c3n2)cc1

387.374

3.28878

103.31

4

29

2

6

0.559278

4k19

2.74

2,013

1OD

A

206

kd

=

34

nM

-7.468521

BindingDB

Kd=34nM

P80188

Neutrophil gelatinase-associated lipocalin

C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O

622.631

1.9229

221.48

12

45

8

11

0.108267

4k19

2.74

2,013

1OD

B

202

kd

=

34

nM

-7.468521

BindingDB

Kd=34nM

P80188

Neutrophil gelatinase-associated lipocalin

C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O

622.631

1.9229

221.48

12

45

8

11

0.108267

4k19

2.74

2,013

1OD

C

207

kd

=

34

nM

-7.468521

BindingDB

Kd=34nM

P80188

Neutrophil gelatinase-associated lipocalin

C[C@H]1OC(c2cccc(O)c2O)=N[C@@H]1C(=O)N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O

622.631

1.9229

221.48

12

45

8

11

0.108267

4k1b

2.082

2,013

1OC

A

402

ki

=

0.003

nM

-11.522879

MOAD

Ki=0.003nM

P11309

Serine/threonine-protein kinase pim-1

O=C(Nc1c[nH]c2ncc(-c3ccccc3F)cc12)c1cnn2ccc(NC[C@H]3CC[NH2+]C[C@@H]3F)nc12

503.537

2.9973

116.61

6

37

4

6

0.284343

4k1l

1.96

2,014

SFF

A

301

ic50

=

0.031

uM

-7.508638

MOAD

ic50=0.031uM

P28845,P28845

Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1

O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCCC[C@H]21

286.397

1.9359

67.76

1

19

1

4

0.799582

4k1l

1.96

2,014

SFF

B

301

ic50

=

0.031

uM

-7.508638

MOAD

ic50=0.031uM

P28845,P28845

Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1

O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCCC[C@H]21

286.397

1.9359

67.76

1

19

1

4

0.799582

4k1l

1.96

2,014

SFF

C

301

ic50

=

0.031

uM

-7.508638

MOAD

ic50=0.031uM

P28845,P28845

Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1

O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCCC[C@H]21

286.397

1.9359

67.76

1

19

1

4

0.799582

4k1l

1.96

2,014

SFF

D

301

ic50

=

0.031

uM

-7.508638

MOAD

ic50=0.031uM

P28845,P28845

Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1

O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCCC[C@H]21

286.397

1.9359

67.76

1

19

1

4

0.799582

4k26

2.21

2,014

SFF

A

301

ic50

=

1.22

uM

-5.91364

MOAD

ic50=1.22uM

P50172,P50172

Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1

O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCCC[C@H]21

286.397

1.9359

67.76

1

19

1

4

0.799582

4k26

2.21

2,014

SFF

B

301

ic50

=

1.22

uM

-5.91364

MOAD

ic50=1.22uM

P50172,P50172

Corticosteroid 11-beta-dehydrogenase isozyme 1,Corticosteroid 11-beta-dehydrogenase isozyme 1

O=S1(=O)N=C(NC2CCCCC2)O[C@H]2CCCC[C@H]21

286.397

1.9359

67.76

1

19

1

4

0.799582

4k2f

1.99

2,014

A08

B

805

ic50

=

0.04

uM

-7.39794

MOAD

ic50=0.04uM

Q9I194,Q9I194

Acyl-homoserine lactone acylase PvdQ,Acyl-homoserine lactone acylase PvdQ

N#C[C@@H](c1ccc(Cl)cc1)c1cccc(Cl)n1

263.127

4.04388

36.68

2

17

0

2

0.766325

4k2g

2.3

2,014

1OQ

B

810

ic50

=

0.02

uM

-7.69897

MOAD

ic50=0.02uM

Q9I194,Q9I194

Acyl-homoserine lactone acylase PvdQ,Acyl-homoserine lactone acylase PvdQ

N#C[C@@H](c1ccc(F)cc1)c1cccc(C(F)(F)F)n1

280.224

3.89498

36.68

2

20

0

2

0.782275

4k2y

2.3

2,013

ES2

A

303

ic50

=

470

uM

-3.327902

MOAD

ic50=470.0uM

P23946

Chymase

O=C1Cc2ccc(Cl)cc2N1

167.595

1.8346

29.1

0

11

1

0.627815

4k3h

2.45

2,013

1OM

A

201

kd

=

90

pM

-10.045757

MOAD

Kd=90.0pM

null

CN(C)c1ccc(C(c2ccc(O)cc2)c2ccc(N(C)C)cc2)cc1

346.474

4.7044

26.71

5

26

1

3

0.678203

4k3h

2.45

2,013

1OM

D

201

kd

=

90

pM

-10.045757

MOAD

Kd=90.0pM

null

CN(C)c1ccc(C(c2ccc(O)cc2)c2ccc(N(C)C)cc2)cc1

346.474

4.7044

26.71

5

26

1

3

0.678203

4k3h

2.45

2,013

1OM

E

201

kd

=

90

pM

-10.045757

MOAD

Kd=90.0pM

null

CN(C)c1ccc(C(c2ccc(O)cc2)c2ccc(N(C)C)cc2)cc1

346.474

4.7044

26.71

5

26

1

3

0.678203

4k3h

2.45

2,013

1OM

G

201

kd

=

90

pM

-10.045757

MOAD

Kd=90.0pM

null

CN(C)c1ccc(C(c2ccc(O)cc2)c2ccc(N(C)C)cc2)cc1

346.474

4.7044

26.71

5

26

1

3

0.678203

4k3k

1.85

2,013

SFK

A

407

ic50

=

4.44

mM

-2.352617

MOAD

ic50=4.44mM

P0A988

DNA polymerase III subunit beta

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

262.329

0.9

69.23

7

19

1

3

0.793429

4k3n

2.0

2,013

1OT

A

1004

ki

=

0.011

uM

-7.958607

MOAD

Ki=0.011uM

Q8IL11,Q8IL11

M17 leucyl aminopeptidase,M17 leucyl aminopeptidase

[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)([O-])[O-]

252.19

-0.9735

108.65

3

17

1

5

0.708259

4k3n

2.0

2,013

1OT

B

1004

ki

=

0.011

uM

-7.958607

MOAD

Ki=0.011uM

Q8IL11,Q8IL11

M17 leucyl aminopeptidase,M17 leucyl aminopeptidase

[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)([O-])[O-]

252.19

-0.9735

108.65

3

17

1

5

0.708259

4k3n

2.0

2,013

1OT

C

1004

ki

=

0.011

uM

-7.958607

MOAD

Ki=0.011uM

Q8IL11,Q8IL11

M17 leucyl aminopeptidase,M17 leucyl aminopeptidase

[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)([O-])[O-]

252.19

-0.9735

108.65

3

17

1

5

0.708259

4k3n

2.0

2,013

1OT

D

1004

ki

=

0.011

uM

-7.958607

MOAD

Ki=0.011uM

Q8IL11,Q8IL11

M17 leucyl aminopeptidase,M17 leucyl aminopeptidase

[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)([O-])[O-]

252.19

-0.9735

108.65

3

17

1

5

0.708259

4k3n

2.0

2,013

1OT

E

1004

ki

=

0.011

uM

-7.958607

MOAD

Ki=0.011uM

Q8IL11,Q8IL11

M17 leucyl aminopeptidase,M17 leucyl aminopeptidase

[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)([O-])[O-]

252.19

-0.9735

108.65

3

17

1

5

0.708259

4k3n

2.0

2,013

1OT

F

1004

ki

=

0.011

uM

-7.958607

MOAD

Ki=0.011uM

Q8IL11,Q8IL11

M17 leucyl aminopeptidase,M17 leucyl aminopeptidase

[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)([O-])[O-]

252.19

-0.9735

108.65

3

17

1

5

0.708259

4k3n

2.0

2,013

1OT

G

1004

ki

=

0.011

uM

-7.958607

MOAD

Ki=0.011uM

Q8IL11,Q8IL11

M17 leucyl aminopeptidase,M17 leucyl aminopeptidase

[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)([O-])[O-]

252.19

-0.9735

108.65

3

17

1

5

0.708259

4k3n

2.0

2,013

1OT

H

1004

ki

=

0.011

uM

-7.958607

MOAD

Ki=0.011uM

Q8IL11,Q8IL11

M17 leucyl aminopeptidase,M17 leucyl aminopeptidase

[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)([O-])[O-]

252.19

-0.9735

108.65

3

17

1

5

0.708259

4k3n

2.0

2,013

1OT

I

1004

ki

=

0.011

uM

-7.958607

MOAD

Ki=0.011uM

Q8IL11,Q8IL11

M17 leucyl aminopeptidase,M17 leucyl aminopeptidase

[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)([O-])[O-]

252.19

-0.9735

108.65

3

17

1

5

0.708259

4k3n

2.0

2,013

1OT

J

1004

ki

=

0.011

uM

-7.958607

MOAD

Ki=0.011uM

Q8IL11,Q8IL11

M17 leucyl aminopeptidase,M17 leucyl aminopeptidase

[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)([O-])[O-]

252.19

-0.9735

108.65

3

17

1

5

0.708259

4k3n

2.0

2,013

1OT

K

1004

ki

=

0.011

uM

-7.958607

MOAD

Ki=0.011uM

Q8IL11,Q8IL11

M17 leucyl aminopeptidase,M17 leucyl aminopeptidase

[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)([O-])[O-]

252.19

-0.9735

108.65

3

17

1

5

0.708259

4k3n

2.0

2,013

1OT

L

1004

ki

=

0.011

uM

-7.958607

MOAD

Ki=0.011uM

Q8IL11,Q8IL11

M17 leucyl aminopeptidase,M17 leucyl aminopeptidase

[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)([O-])[O-]

252.19

-0.9735

108.65

3

17

1

5

0.708259

4k49

1.89

2,014

HFQ

A

201

ki

=

2.5

uM

-5.60206

MOAD

Ki=2.5uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccc(O)cc1O

913.642

-3.0958

415.41

22

59

7

25

0.029816

4k49

1.89

2,014

HFQ

B

201

ki

=

2.5

uM

-5.60206

MOAD

Ki=2.5uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccc(O)cc1O

913.642

-3.0958

415.41

22

59

7

25

0.029816

4k49

1.89

2,014

HFQ

C

201

ki

=

2.5

uM

-5.60206

MOAD

Ki=2.5uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccc(O)cc1O

913.642

-3.0958

415.41

22

59

7

25

0.029816

4k49

1.89

2,014

HFQ

D

201

ki

=

2.5

uM

-5.60206

MOAD

Ki=2.5uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccc(O)cc1O

913.642

-3.0958

415.41

22

59

7

25

0.029816

4k4a

1.89

2,014

0FQ

A

201

ki

=

7.8

uM

-5.107905

MOAD

Ki=7.8uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccccc1

881.644

-2.507

374.95

22

57

5

23

0.039519

4k4a

1.89

2,014

0FQ

B

201

ki

=

7.8

uM

-5.107905

MOAD

Ki=7.8uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccccc1

881.644

-2.507

374.95

22

57

5

23

0.039519

4k4a

1.89

2,014

0FQ

C

201

ki

=

7.8

uM

-5.107905

MOAD

Ki=7.8uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccccc1

881.644

-2.507

374.95

22

57

5

23

0.039519

4k4a

1.89

2,014

0FQ

D

201

ki

=

7.8

uM

-5.107905

MOAD

Ki=7.8uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccccc1

881.644

-2.507

374.95

22

57

5

23

0.039519

4k4b

1.9

2,014

UOQ

A

201

ki

=

12.2

uM

-4.91364

MOAD

Ki=12.2uM

P77781,P77781

Esterase YdiI,Esterase YdiI

CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

931.789

-0.6801

374.95

29

60

5

23

0.049816

4k4b

1.9

2,014

UOQ

A

203

ki

=

12.2

uM

-4.91364

MOAD

Ki=12.2uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

931.789

-0.6801

374.95

29

60

5

23

0.049816

4k4b

1.9

2,014

UOQ

B

202

ki

=

12.2

uM

-4.91364

MOAD

Ki=12.2uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

931.789

-0.6801

374.95

29

60

5

23

0.049816

4k4b

1.9

2,014

UOQ

B

201

ki

=

12.2

uM

-4.91364

MOAD

Ki=12.2uM

P77781,P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI,Esterase YdiI

CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

931.789

-0.6801

374.95

29

60

5

23

0.049816

4k4b

1.9

2,014

UOQ

C

201

ki

=

12.2

uM

-4.91364

MOAD

Ki=12.2uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

931.789

-0.6801

374.95

29

60

5

23

0.049816

4k4b

1.9

2,014

UOQ

D

501

ki

=

12.2

uM

-4.91364

MOAD

Ki=12.2uM

P77781,P77781

Esterase YdiI,Esterase YdiI

CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

931.789

-0.6801

374.95

29

60

5

23

0.049816

4k4b

1.9

2,014

UOQ

E

201

ki

=

12.2

uM

-4.91364

MOAD

Ki=12.2uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

931.789

-0.6801

374.95

29

60

5

23

0.049816

4k4b

1.9

2,014

UOQ

E

204

ki

=

12.2

uM

-4.91364

MOAD

Ki=12.2uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

931.789

-0.6801

374.95

29

60

5

23

0.049816

4k4b

1.9

2,014

UOQ

E

203

ki

=

12.2

uM

-4.91364

MOAD

Ki=12.2uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

931.789

-0.6801

374.95

29

60

5

23

0.049816

4k4b

1.9

2,014

UOQ

F

201

ki

=

12.2

uM

-4.91364

MOAD

Ki=12.2uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

931.789

-0.6801

374.95

29

60

5

23

0.049816

4k4b

1.9

2,014

UOQ

H

203

ki

=

12.2

uM

-4.91364

MOAD

Ki=12.2uM

P77781,P77781,P77781

Esterase YdiI,Esterase YdiI,Esterase YdiI

CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

931.789

-0.6801

374.95

29

60

5

23

0.049816

4k4b

1.9

2,014

UOQ

H

202

ki

=

12.2

uM

-4.91364

MOAD

Ki=12.2uM

P77781,P77781

Esterase YdiI,Esterase YdiI

CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

931.789

-0.6801

374.95

29

60

5

23

0.049816

4k4b

1.9

2,014

UOQ

H

201

ki

=

12.2

uM

-4.91364

MOAD

Ki=12.2uM

P77781,P77781

Esterase YdiI,Esterase YdiI

CCCCCCCCCC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1OP(=O)([O-])[O-]

931.789

-0.6801

374.95

29

60

5

23

0.049816

4k4c

1.85

2,014

0FQ

A

201

ki

=

65

uM

-4.187087

MOAD

Ki=65.0uM

P0A8Y8,P0A8Y8,P0A8Y8

Proofreading thioesterase EntH,Proofreading thioesterase EntH,Proofreading thioesterase EntH

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccccc1

881.644

-2.507

374.95

22

57

5

23

0.039519

4k4c

1.85

2,014

0FQ

B

201

ki

=

65

uM

-4.187087

MOAD

Ki=65.0uM

P0A8Y8,P0A8Y8,P0A8Y8

Proofreading thioesterase EntH,Proofreading thioesterase EntH,Proofreading thioesterase EntH

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccccc1

881.644

-2.507

374.95

22

57

5

23

0.039519

4k4c

1.85

2,014

0FQ

C

201

ki

=

65

uM

-4.187087

MOAD

Ki=65.0uM

P0A8Y8,P0A8Y8,P0A8Y8

Proofreading thioesterase EntH,Proofreading thioesterase EntH,Proofreading thioesterase EntH

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccccc1

881.644

-2.507

374.95

22

57

5

23

0.039519

4k4c

1.85

2,014

0FQ

D

201

ki

=

65

uM

-4.187087

MOAD

Ki=65.0uM

P0A8Y8,P0A8Y8,P0A8Y8

Proofreading thioesterase EntH,Proofreading thioesterase EntH,Proofreading thioesterase EntH

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccccc1

881.644

-2.507

374.95

22

57

5

23

0.039519

4k4d

2.17

2,014

HFQ

A

201

ki

=

5.9

uM

-5.229148

MOAD

Ki=5.9uM

P0A8Y8,P0A8Y8

Proofreading thioesterase EntH,Proofreading thioesterase EntH

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccc(O)cc1O

913.642

-3.0958

415.41

22

59

7

25

0.029816

4k4d

2.17

2,014

HFQ

B

201

ki

=

5.9

uM

-5.229148

MOAD

Ki=5.9uM

P0A8Y8,P0A8Y8

Proofreading thioesterase EntH,Proofreading thioesterase EntH

CC(C)(CO[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)c1ccc(O)cc1O

913.642

-3.0958

415.41

22

59

7

25

0.029816

4k4j

2.0

2,013

1O8

A

500

kd

=

33

nM

-7.481486

BindingDB

EC50=820nM,Kd=33nM

P19793

Retinoic acid receptor RXR-alpha

CC(=C/C=C/C(C)=C/C(=O)[O-])/C=C1\CCCc2ccccc21

293.386

3.605

40.13

4

22

0

2

0.628293

4k55

1.91

2,013

H6P

A

201

kd

=

3.06

uM

-5.514279

MOAD

Kd=3.06uM

O00481

Butyrophilin subfamily 3 member A1

C/C(=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-])CO

259.067

-1.7447

142.01

6

15

1

8

0.436842

4k5d

2.096

2,013

1Q6

A

804

ki

=

382

nM

-6.417937

MOAD

Ki=382.0nM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

Cc1cc(N)nc(COC[C@H](C[NH3+])OCc2cc(C)cc(N)n2)c1

332.428

0.60174

123.92

8

24

3

6

0.65015

4k5d

2.096

2,013

1Q6

B

804

ki

=

382

nM

-6.417937

MOAD

Ki=382.0nM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

Cc1cc(N)nc(COC[C@H](C[NH3+])OCc2cc(C)cc(N)n2)c1

332.428

0.60174

123.92

8

24

3

6

0.65015

4k5e

1.892

2,013

1Q7

A

803

ki

=

32

nM

-7.49485

MOAD

Ki=32.0nM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

Cc1cc(N)nc(COC[C@@H](C[NH3+])OCc2cc(C)cc(N)n2)c1

332.428

0.60174

123.92

8

24

3

6

0.65015

4k5e

1.892

2,013

1Q7

B

803

ki

=

32

nM

-7.49485

MOAD

Ki=32.0nM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

Cc1cc(N)nc(COC[C@@H](C[NH3+])OCc2cc(C)cc(N)n2)c1

332.428

0.60174

123.92

8

24

3

6

0.65015

4k5f

2.2

2,013

Q14

A

804

ki

=

232

nM

-6.634512

MOAD

Ki=232.0nM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

Cc1cc(N)nc(COCC[C@@H](C[NH3+])OCc2cc(C)cc(N)n2)c1

346.455

0.99184

123.92

9

25

3

6

0.581742

4k5f

2.2

2,013

Q14

B

803

ki

=

232

nM

-6.634512

MOAD

Ki=232.0nM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

Cc1cc(N)nc(COCC[C@@H](C[NH3+])OCc2cc(C)cc(N)n2)c1

346.455

0.99184

123.92

9

25

3

6

0.581742

4k5g

1.85

2,013

Q13

A

803

ki

=

37

nM

-7.431798

MOAD

Ki=37.0nM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

Cc1cc(N)nc(COC[C@H]([NH3+])[C@H](C)OCc2cc(C)cc(N)n2)c1

346.455

0.99024

123.92

8

25

3

6

0.654624

4k5g

1.85

2,013

Q13

B

803

ki

=

37

nM

-7.431798

MOAD

Ki=37.0nM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

Cc1cc(N)nc(COC[C@H]([NH3+])[C@H](C)OCc2cc(C)cc(N)n2)c1

346.455

0.99024

123.92

8

25

3

6

0.654624

4k5h

2.25

2,013

1Q6

A

503

ki

=

26,446

nM

-4.57764

MOAD

Ki=26446.0nM

P29473,P29473

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(COC[C@H](C[NH3+])OCc2cc(C)cc(N)n2)c1

332.428

0.60174

123.92

8

24

3

6

0.65015

4k5h

2.25

2,013

1Q6

B

503

ki

=

26,446

nM

-4.57764

MOAD

Ki=26446.0nM

P29473,P29473

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(COC[C@H](C[NH3+])OCc2cc(C)cc(N)n2)c1

332.428

0.60174

123.92

8

24

3

6

0.65015

4k5i

2.08

2,013

1Q7

A

503

ki

=

15,213

nM

-4.817785

MOAD

Ki=15213.0nM

P29473,P29473

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(COC[C@@H](C[NH3+])OCc2cc(C)cc(N)n2)c1

332.428

0.60174

123.92

8

24

3

6

0.65015

4k5i

2.08

2,013

1Q7

B

503

ki

=

15,213

nM

-4.817785

MOAD

Ki=15213.0nM

P29473,P29473

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(COC[C@@H](C[NH3+])OCc2cc(C)cc(N)n2)c1

332.428

0.60174

123.92

8

24

3

6

0.65015

4k5j

2.36

2,013

Q14

A

503

ki

=

20,196

nM

-4.694735

MOAD

Ki=20196.0nM

P29473,P29473

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(COCC[C@@H](C[NH3+])OCc2cc(C)cc(N)n2)c1

346.455

0.99184

123.92

9

25

3

6

0.581742

4k5j

2.36

2,013

Q14

B

503

ki

=

20,196

nM

-4.694735

MOAD

Ki=20196.0nM

P29473,P29473

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(COCC[C@@H](C[NH3+])OCc2cc(C)cc(N)n2)c1

346.455

0.99184

123.92

9

25

3

6

0.581742

4k5k

2.0

2,013

Q13

A

503

ki

=

2,542

nM

-5.594824

MOAD

Ki=2542.0nM

P29473,P29473

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(COC[C@H]([NH3+])[C@H](C)OCc2cc(C)cc(N)n2)c1

346.455

0.99024

123.92

8

25

3

6

0.654624

4k5k

2.0

2,013

Q13

B

503

ki

=

2,542

nM

-5.594824

MOAD

Ki=2542.0nM

P29473,P29473

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(COC[C@H]([NH3+])[C@H](C)OCc2cc(C)cc(N)n2)c1

346.455

0.99024

123.92

8

25

3

6

0.654624

4k5l

1.91

2,013

19N

A

1102

ki

=

11

uM

-4.958607

MOAD

Ki=11.0uM

O96935

M1 family aminopeptidase

NC(=[NH2+])NCCCC[C@H]([NH3+])P(=O)([O-])[O-]

224.201

-4.6982

154.47

6

14

4

3

0.154308

4k5m

1.75

2,013

1OV

A

1106

ki

=

193

uM

-3.714443

MOAD

Ki=193.0uM

O96935

M1 family aminopeptidase

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

210.174

-5.0883

154.47

5

13

4

3

0.154513

4k5n

1.91

2,013

1OU

A

1106

ki

=

127

uM

-3.896196

MOAD

Ki=127.0uM

O96935

M1 family aminopeptidase

NC(=[NH2+])Nc1ccc([C@H]([NH3+])P(=O)([O-])[O-])cc1

244.191

-3.6735

154.47

3

16

4

3

0.244738

4k5o

1.9

2,013

1OT

A

1106

ki

=

104

uM

-3.982967

MOAD

Ki=104.0uM

O96935

M1 family aminopeptidase

[NH3+][C@@H](c1ccc(-n2cccn2)cc1)P(=O)([O-])[O-]

252.19

-0.9735

108.65

3

17

1

5

0.708259

4k5p

1.85

2,013

1OS

A

1106

ki

=

345

uM

-3.462181

MOAD

Ki=345.0uM

O96935

M1 family aminopeptidase

NC(=[NH2+])c1ccc([C@H]([NH3+])P(=O)([O-])[O-])cc1

229.176

-3.6948

142.44

3

15

3

0.278239