StructureCloud/HiQBind · Data Studio · Datasets at Hugging Face

3c35

1.97

2,008

KAI

B

401

ki

=

75.9

nM

-7.119758

BindingDB

IC50=77nM,Ki=75.9nM,EC50=37000nM

P22756,P22756

GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1,GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1

C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]

212.225

-3.3696

96.87

4

15

1

4

0.49181

3c36

1.68

2,008

KAI

A

401

ki

=

75.9

nM

-7.119758

BindingDB

IC50=77nM,Ki=75.9nM,EC50=37000nM

P22756

GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1

C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]

212.225

-3.3696

96.87

4

15

1

4

0.49181

3c36

1.68

2,008

KAI

B

401

ki

=

75.9

nM

-7.119758

BindingDB

IC50=77nM,Ki=75.9nM,EC50=37000nM

P22756

GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 1

C=C(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]

212.225

-3.3696

96.87

4

15

1

4

0.49181

3c3u

1.8

2,008

C2U

A

351

ki

=

5.9

nM

-8.229148

MOAD

Ki=5.9nM

Q04828

Aldo-keto reductase family 1 member C1

O=C([O-])c1cc(Cl)cc(Cl)c1O

206.004

1.0625

60.36

1

12

1

3

0.746658

3c43

2.3

2,008

315

A

804

ic50

=

0.019

uM

-7.721246

MOAD

ic50=0.019uM

P27487

Dipeptidyl peptidase 4 soluble form

CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(F)c1

455.507

1.3438

121.01

7

31

1

6

0.672664

3c43

2.3

2,008

315

B

804

ic50

=

0.019

uM

-7.721246

MOAD

ic50=0.019uM

P27487

Dipeptidyl peptidase 4 soluble form

CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(=O)N3CC[C@H](F)C3)n2)c(F)c1

455.507

1.3438

121.01

7

31

1

6

0.672664

3c45

2.05

2,008

317

A

805

ic50

=

0.00021

uM

-9.677781

MOAD

ic50=0.00021uM

P27487

Dipeptidyl peptidase 4 soluble form

CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(F)=C3CCCC3)n2)c(Cl)c1

454.975

4.0853

100.7

7

30

1

5

0.67863

3c45

2.05

2,008

317

B

804

ic50

=

0.00021

uM

-9.677781

MOAD

ic50=0.00021uM

P27487

Dipeptidyl peptidase 4 soluble form

CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H]([NH3+])C(F)=C3CCCC3)n2)c(Cl)c1

454.975

4.0853

100.7

7

30

1

5

0.67863

3c4c

2.57

2,008

324

A

2

kd

=

100

nM

-7

BindingDB

IC50=13nM,Ki=2.6nM,Kd=100nM

P15056,P15056

B-Raf proto-oncogene serine/threonine-protein kinase,B-Raf proto-oncogene serine/threonine-protein kinase

CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F

413.833

3.8772

91.92

6

27

2

4

0.599744

3c4c

2.57

2,008

324

B

3

kd

=

100

nM

-7

BindingDB

IC50=13nM,Ki=2.6nM,Kd=100nM

P15056,P15056

B-Raf proto-oncogene serine/threonine-protein kinase,B-Raf proto-oncogene serine/threonine-protein kinase

CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F

413.833

3.8772

91.92

6

27

2

4

0.599744

3c4e

1.98

2,008

C4E

D

306

ic50

~

100

uM

-4

MOAD

ic50~100.0uM

P11309

Proto-oncogene serine/threonine-protein kinase Pim-1

c1ccc(Nc2c[nH]c3ncccc23)cc1

209.252

3.3065

40.71

2

16

2

0.679419

3c4e

1.98

2,008

C4E

A

306

ic50

~

100

uM

-4

MOAD

ic50~100.0uM

P11309

Proto-oncogene serine/threonine-protein kinase Pim-1

c1ccc(Nc2c[nH]c3ncccc23)cc1

209.252

3.3065

40.71

2

16

2

0.679419

3c4e

1.98

2,008

C4E

B

306

ic50

~

100

uM

-4

MOAD

ic50~100.0uM

P11309

Proto-oncogene serine/threonine-protein kinase Pim-1

c1ccc(Nc2c[nH]c3ncccc23)cc1

209.252

3.3065

40.71

2

16

2

0.679419

3c4e

1.98

2,008

C4E

C

306

ic50

~

100

uM

-4

MOAD

ic50~100.0uM

P11309

Proto-oncogene serine/threonine-protein kinase Pim-1

c1ccc(Nc2c[nH]c3ncccc23)cc1

209.252

3.3065

40.71

2

16

2

0.679419

3c4f

2.07

2,008

C4F

B

2

ic50

=

1.9

uM

-5.721246

MOAD

ic50=1.9uM

P11362

Basic fibroblast growth factor receptor 1

COc1cccc(Cc2c[nH]c3ncccc23)c1

238.29

3.1623

37.91

3

18

1

2

0.760712

3c4f

2.07

2,008

C4F

A

1

ic50

=

1.9

uM

-5.721246

MOAD

ic50=1.9uM

P11362

Basic fibroblast growth factor receptor 1

COc1cccc(Cc2c[nH]c3ncccc23)c1

238.29

3.1623

37.91

3

18

1

2

0.760712

3c4h

2.1

2,008

DRL

A

601

kd

=

2

uM

-5.69897

MOAD

Kd=2.0uM

Q9Y6F1

Poly(ADP-ribose) polymerase 3

Cc1nc2c(c(=O)[nH]1)CSCC2

182.248

0.86762

45.75

0

12

1

3

0.647185

3c56

2.3

2,008

PH4

A

309

ki

=

0.013

uM

-7.886057

MOAD

Ki=0.013uM

P56109,P56109

Fructose-bisphosphate aldolase,Fructose-bisphosphate aldolase

O=C(COP(=O)([O-])[O-])N(O)CCCOP(=O)([O-])[O-]

305.072

-3.7151

185.38

8

18

1

10

0.202094

3c56

2.3

2,008

PH4

B

309

ki

=

0.013

uM

-7.886057

MOAD

Ki=0.013uM

P56109,P56109

Fructose-bisphosphate aldolase,Fructose-bisphosphate aldolase

O=C(COP(=O)([O-])[O-])N(O)CCCOP(=O)([O-])[O-]

305.072

-3.7151

185.38

8

18

1

10

0.202094

3c5u

2.8

2,008

P41

A

362

ic50

=

6.4

nM

-8.19382

BindingDB

IC50=6.4nM

Q16539

Mitogen-activated protein kinase 14

CC(C)Nc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1

353.422

5.5777

50.95

4

25

1

5

0.520385

3c5u

2.8

2,008

P41

A

361

ic50

=

6.4

nM

-8.19382

BindingDB

IC50=6.4nM

Q16539

Mitogen-activated protein kinase 14

CC(C)Nc1nc2ccc(-c3ocnc3-c3ccccc3F)cc2s1

353.422

5.5777

50.95

4

25

1

5

0.520385

3c6k

1.95

2,008

MTA

A

401

ki

=

0.3

uM

-6.522879

MOAD

Ki=0.3uM

P52788

Spermine synthase

CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

297.34

-0.6093

119.31

3

20

3

9

0.686212

3c6k

1.95

2,008

MTA

C

401

ki

=

0.3

uM

-6.522879

MOAD

Ki=0.3uM

P52788

Spermine synthase

CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

297.34

-0.6093

119.31

3

20

3

9

0.686212

3c6k

1.95

2,008

MTA

D

401

ki

=

0.3

uM

-6.522879

MOAD

Ki=0.3uM

P52788

Spermine synthase

CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

297.34

-0.6093

119.31

3

20

3

9

0.686212

3c6k

1.95

2,008

MTA

B

401

ki

=

0.3

uM

-6.522879

MOAD

Ki=0.3uM

P52788

Spermine synthase

CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

297.34

-0.6093

119.31

3

20

3

9

0.686212

3c6m

2.45

2,008

MTA

B

401

ki

=

0.3

uM

-6.522879

MOAD

Ki=0.3uM

P52788

Spermine synthase

CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

297.34

-0.6093

119.31

3

20

3

9

0.686212

3c6m

2.45

2,008

MTA

C

401

ki

=

0.3

uM

-6.522879

MOAD

Ki=0.3uM

P52788

Spermine synthase

CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

297.34

-0.6093

119.31

3

20

3

9

0.686212

3c6m

2.45

2,008

MTA

A

401

ki

=

0.3

uM

-6.522879

MOAD

Ki=0.3uM

P52788

Spermine synthase

CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

297.34

-0.6093

119.31

3

20

3

9

0.686212

3c6m

2.45

2,008

MTA

D

401

ki

=

0.3

uM

-6.522879

MOAD

Ki=0.3uM

P52788

Spermine synthase

CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

297.34

-0.6093

119.31

3

20

3

9

0.686212

3c72

2.3

2,008

CX1

B

334

ic50

=

22.7

uM

-4.643974

MOAD

ic50=22.7uM

Q08602,Q08603

Geranylgeranyl transferase type-2 subunit alpha,Geranylgeranyl transferase type-2 subunit beta

CN(C(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]

612.663

1.4999

176.78

14

45

4

8

0.165586

3c79

2.48

2,008

IM4

B

302

kd

=

63

nM

-7.200659

MOAD

Kd=63.0nM

Q8WSF8,Q8WSF8

Soluble acetylcholine receptor,Soluble acetylcholine receptor

O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1

255.665

0.6879

83.66

3

17

1

3

0.487998

3c79

2.48

2,008

IM4

A

301

kd

=

63

nM

-7.200659

MOAD

Kd=63.0nM

Q8WSF8,Q8WSF8

Soluble acetylcholine receptor,Soluble acetylcholine receptor

O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1

255.665

0.6879

83.66

3

17

1

3

0.487998

3c79

2.48

2,008

IM4

C

303

kd

=

63

nM

-7.200659

MOAD

Kd=63.0nM

Q8WSF8,Q8WSF8

Soluble acetylcholine receptor,Soluble acetylcholine receptor

O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1

255.665

0.6879

83.66

3

17

1

3

0.487998

3c79

2.48

2,008

IM4

D

304

kd

=

63

nM

-7.200659

MOAD

Kd=63.0nM

Q8WSF8,Q8WSF8

Soluble acetylcholine receptor,Soluble acetylcholine receptor

O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1

255.665

0.6879

83.66

3

17

1

3

0.487998

3c7i

1.7

2,008

TVN

A

202

kd

=

0.000002

M

-5.643453

MOAD

Ka=440000.0M^-1

P62993

Growth factor receptor-bound protein 2

CNC(=O)C[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C

527.471

-2.8248

245.9

14

36

5

9

0.15627

3c7p

1.7

2,009

POF

A

265

ic50

=

0.1

nM

-10

MOAD

ic50=0.1nM

P00918

Carbonic anhydrase 2

C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(Cc1cccnc1)C2=O

469.563

2.6853

119.66

4

33

1

6

0.687744

3c7q

2.1

2,008

XIN

A

1172

ic50

=

21

nM

-7.677781

MOAD

ic50=21.0nM

P35968

Vascular endothelial growth factor receptor 2

COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)C[NH+]2CCN(C)CC2)cc1)c1ccccc1

540.644

2.1988

95.42

7

40

3

6

0.314327

3c84

1.94

2,008

TH4

A

301

kd

=

14

nM

-7.853872

MOAD

Kd=14.0nM

Q8WSF8,Q8WSF8

Soluble acetylcholine receptor,Soluble acetylcholine receptor

N#C/[NH+]=C1\SCCN1Cc1ccc(Cl)nc1

253.738

0.20148

53.89

2

16

1

3

0.464925

3c84

1.94

2,008

TH4

B

302

kd

=

14

nM

-7.853872

MOAD

Kd=14.0nM

Q8WSF8,Q8WSF8

Soluble acetylcholine receptor,Soluble acetylcholine receptor

N#C/[NH+]=C1\SCCN1Cc1ccc(Cl)nc1

253.738

0.20148

53.89

2

16

1

3

0.464925

3c84

1.94

2,008

TH4

C

303

kd

=

14

nM

-7.853872

MOAD

Kd=14.0nM

Q8WSF8,Q8WSF8

Soluble acetylcholine receptor,Soluble acetylcholine receptor

N#C/[NH+]=C1\SCCN1Cc1ccc(Cl)nc1

253.738

0.20148

53.89

2

16

1

3

0.464925

3c84

1.94

2,008

TH4

D

304

kd

=

14

nM

-7.853872

MOAD

Kd=14.0nM

Q8WSF8,Q8WSF8

Soluble acetylcholine receptor,Soluble acetylcholine receptor

N#C/[NH+]=C1\SCCN1Cc1ccc(Cl)nc1

253.738

0.20148

53.89

2

16

1

3

0.464925

3c88

1.6

2,008

ARG-NH2

B

500-504

ki

=

157

nM

-6.8041

MOAD

Ki=157.0nM

P0DPI1

Botulinum neurotoxin A light chain

NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](CS)C(N)=O

492.631

-9.015

285.31

16

33

12

5

0.042368

3c89

1.58

2,008

ARG-NH2

B

500-504

ki

=

845

nM

-6.073143

MOAD

Ki=845.0nM

P0DPI1

Botulinum neurotoxin A light chain

CSCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(N)=O

520.685

-8.1917

285.31

18

35

11

5

0.046368

3c8a

1.52

2,008

ARG-NH2

B

500-504

ki

=

660

nM

-6.180456

MOAD

Ki=660.0nM

P0DPI1

Botulinum neurotoxin A light chain

CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(N)=O

502.645

-7.8987

285.31

17

35

11

4

0.051412

3c8b

1.47

2,008

ARG-NH2

B

500-504

ki

=

786

nM

-6.104577

MOAD

Ki=786.0nM

P0DPI1

Botulinum neurotoxin A light chain

CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(N)=O

502.645

-7.8987

285.31

17

35

11

4

0.051412

3c8e

1.5

2,009

GSH

A

289

kd

=

0.07

mM

-4.154902

MOAD

Kd=0.07mM

Q46845,Q46845

yghU, glutathione S-transferase homologue,yghU, glutathione S-transferase homologue

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

306.32

-5.5923

166.1

9

20

4

7

0.309818

3c8e

1.5

2,009

GSH

A

290

kd

=

0.07

mM

-4.154902

MOAD

Kd=0.07mM

Q46845,Q46845

yghU, glutathione S-transferase homologue,yghU, glutathione S-transferase homologue

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

306.32

-5.5923

166.1

9

20

4

7

0.309818

3c8e

1.5

2,009

GSH

B

290

kd

=

0.07

mM

-4.154902

MOAD

Kd=0.07mM

Q46845,Q46845

yghU, glutathione S-transferase homologue,yghU, glutathione S-transferase homologue

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

306.32

-5.5923

166.1

9

20

4

7

0.309818

3c8e

1.5

2,009

GSH

B

289

kd

=

0.07

mM

-4.154902

MOAD

Kd=0.07mM

Q46845,Q46845

yghU, glutathione S-transferase homologue,yghU, glutathione S-transferase homologue

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

306.32

-5.5923

166.1

9

20

4

7

0.309818

3c8z

1.6

2,008

5CA

B

416

ki

=

300

nM

-6.522879

MOAD

Ki=300.0nM

A0QZY0,A0QZY0

Cysteinyl-tRNA synthetase,Cysteinyl-tRNA synthetase

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H]([NH3+])CS)[C@@H](O)[C@H]1O

450.479

-4.0544

219.42

7

29

6

13

0.222793

3c8z

1.6

2,008

5CA

A

418

ki

=

300

nM

-6.522879

MOAD

Ki=300.0nM

A0QZY0,A0QZY0

Cysteinyl-tRNA synthetase,Cysteinyl-tRNA synthetase

Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@H]([NH3+])CS)[C@@H](O)[C@H]1O

450.479

-4.0544

219.42

7

29

6

13

0.222793

3caj

1.8

2,008

EZL

A

265

ki

=

8

nM

-8.09691

MOAD

Ki=8.0nM

P00918

Carbonic anhydrase 2

CCOc1ccc2nc(S(N)(=O)=O)sc2c1

258.324

1.3424

82.28

3

16

1

5

0.900283

3caq

2.2

2,008

NDP

A

327

kd

=

528

nM

-6.277366

MOAD

Kd=528.0nM

P51857

3-oxo-5-beta-steroid 4-dehydrogenase

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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1

741.393

-5.0974

375.47

13

48

5

23

0.119838

3caq

2.2

2,008

NDP

B

327

kd

=

528

nM

-6.277366

MOAD

Kd=528.0nM

P51857

3-oxo-5-beta-steroid 4-dehydrogenase

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](OP(=O)([O-])[O-])[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1

741.393

-5.0974

375.47

13

48

5

23

0.119838

3cb0

1.6

2,008

FMN

B

300

kd

=

648

nM

-6.188425

MOAD

Kd=648.0nM

Q8YHT7,Q8YHT7,Q8YHT7

4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE,4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE,4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE

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

454.332

-2.87056

213.75

7

31

4

12

0.210194

3cb0

1.6

2,008

FMN

A

200

kd

=

648

nM

-6.188425

MOAD

Kd=648.0nM

Q8YHT7,Q8YHT7,Q8YHT7

4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE,4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE,4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE

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

454.332

-2.87056

213.75

7

31

4

12

0.210194

3cbd

2.65

2,008

140

A

500

kd

=

82

nM

-7.086186

BindingDB

Kd=82nM

P14779

Bifunctional P-450/NADPH-P450 reductase

CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]

312.474

3.3338

69.23

16

22

1

3

0.444402

3cbd

2.65

2,008

140

B

500

kd

=

82

nM

-7.086186

BindingDB

Kd=82nM

P14779

Bifunctional P-450/NADPH-P450 reductase

CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-]

312.474

3.3338

69.23

16

22

1

3

0.444402

3cbm

1.69

2,008

SAH

A

1

ic50

=

30,000

nM

-4.522879

BindingDB

IC50=30000nM

Q8WTS6

Histone-lysine N-methyltransferase SETD7

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O

384.418

-3.4886

187.08

7

26

4

11

0.348875

3cbo

1.65

2,008

SAH

A

1

ic50

=

30,000

nM

-4.522879

BindingDB

IC50=30000nM

Q8WTS6,P03372

Histone-lysine N-methyltransferase SETD7,Estrogen receptor

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O

384.418

-3.4886

187.08

7

26

4

11

0.348875

3cbp

1.42

2,008

SFG

A

1501

ic50

=

2,500

nM

-5.60206

BindingDB

IC50=2500nM

Q8WTS6,P03372

Histone-lysine N-methyltransferase SETD7,Estrogen receptor

Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H]([NH3+])CC[C@H]([NH3+])C(=O)[O-])[C@@H](O)[C@H]1O

382.401

-4.8311

214.72

7

27

5

10

0.30973

3ccb

2.49

2,008

B2Y

C

800

ic50

=

30

uM

-4.522879

MOAD

ic50=30.0uM

P27487

Dipeptidyl peptidase 4

[NH3+]Cc1ccccc1-c1ccccc1

184.262

2.0955

27.64

2

14

1

0

0.739911

3ccb

2.49

2,008

B2Y

A

800

ic50

=

30

uM

-4.522879

MOAD

ic50=30.0uM

P27487

Dipeptidyl peptidase 4

[NH3+]Cc1ccccc1-c1ccccc1

184.262

2.0955

27.64

2

14

1

0

0.739911

3ccb

2.49

2,008

B2Y

B

800

ic50

=

30

uM

-4.522879

MOAD

ic50=30.0uM

P27487

Dipeptidyl peptidase 4

[NH3+]Cc1ccccc1-c1ccccc1

184.262

2.0955

27.64

2

14

1

0

0.739911

3ccb

2.49

2,008

B2Y

D

800

ic50

=

30

uM

-4.522879

MOAD

ic50=30.0uM

P27487

Dipeptidyl peptidase 4

[NH3+]Cc1ccccc1-c1ccccc1

184.262

2.0955

27.64

2

14

1

0

0.739911

3ccc

2.71

2,008

7AC

A

800

ic50

=

8

nM

-8.09691

BindingDB

IC50=8nM

P27487

Dipeptidyl peptidase 4

Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(C[NH3+])c21

297.769

2.50728

69.25

2

21

1

3

0.789353

3ccc

2.71

2,008

7AC

B

800

ic50

=

8

nM

-8.09691

BindingDB

IC50=8nM

P27487

Dipeptidyl peptidase 4

Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(C[NH3+])c21

297.769

2.50728

69.25

2

21

1

3

0.789353

3ccc

2.71

2,008

7AC

C

800

ic50

=

8

nM

-8.09691

BindingDB

IC50=8nM

P27487

Dipeptidyl peptidase 4

Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(C[NH3+])c21

297.769

2.50728

69.25

2

21

1

3

0.789353

3ccc

2.71

2,008

7AC

D

800

ic50

=

8

nM

-8.09691

BindingDB

IC50=8nM

P27487

Dipeptidyl peptidase 4

Cn1cnc2cc(C#N)c(-c3ccccc3Cl)c(C[NH3+])c21

297.769

2.50728

69.25

2

21

1

3

0.789353

3ccn

1.9

2,008

LKG

A

1

ic50

=

120

nM

-6.920819

MOAD

ic50=120.0nM

P08581

Hepatocyte growth factor receptor

Oc1ccc(Cc2nnc3ccc(-c4ccccc4)nn23)cc1

302.337

3.0877

63.31

3

23

1

5

0.631445

3cct

2.12

2,008

3HI

B

1

kd

=

27.4

nM

-7.562249

MOAD

Kd=27.4nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

573.641

4.6845

134.85

12

42

4

7

0.181831

3cct

2.12

2,008

3HI

B

2

kd

=

27.4

nM

-7.562249

MOAD

Kd=27.4nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

573.641

4.6845

134.85

12

42

4

7

0.181831

3cct

2.12

2,008

3HI

D

3

kd

=

27.4

nM

-7.562249

MOAD

Kd=27.4nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

573.641

4.6845

134.85

12

42

4

7

0.181831

3cct

2.12

2,008

3HI

C

4

kd

=

27.4

nM

-7.562249

MOAD

Kd=27.4nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

573.641

4.6845

134.85

12

42

4

7

0.181831

3ccw

2.1

2,008

4HI

D

3

kd

=

13.5

nM

-7.869666

MOAD

Kd=13.5nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

496.559

2.3846

127.51

12

36

3

7

0.353352

3ccw

2.1

2,008

4HI

B

1

kd

=

13.5

nM

-7.869666

MOAD

Kd=13.5nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

496.559

2.3846

127.51

12

36

3

7

0.353352

3ccw

2.1

2,008

4HI

B

2

kd

=

13.5

nM

-7.869666

MOAD

Kd=13.5nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

496.559

2.3846

127.51

12

36

3

7

0.353352

3ccw

2.1

2,008

4HI

C

4

kd

=

13.5

nM

-7.869666

MOAD

Kd=13.5nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)c1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

496.559

2.3846

127.51

12

36

3

7

0.353352

3ccz

1.7

2,008

5HI

A

876

kd

=

51.7

nM

-7.286509

MOAD

Kd=51.7nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)c1c(C(=O)N[C@H](CO)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

526.585

1.918

147.74

13

38

4

8

0.265969

3ccz

1.7

2,008

5HI

B

876

kd

=

51.7

nM

-7.286509

MOAD

Kd=51.7nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)c1c(C(=O)N[C@H](CO)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

526.585

1.918

147.74

13

38

4

8

0.265969

3ccz

1.7

2,008

5HI

C

876

kd

=

51.7

nM

-7.286509

MOAD

Kd=51.7nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)c1c(C(=O)N[C@H](CO)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

526.585

1.918

147.74

13

38

4

8

0.265969

3ccz

1.7

2,008

5HI

D

876

kd

=

51.7

nM

-7.286509

MOAD

Kd=51.7nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)c1c(C(=O)N[C@H](CO)c2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

526.585

1.918

147.74

13

38

4

8

0.265969

3cd0

2.4

2,008

6HI

B

1

kd

=

26.9

nM

-7.570248

MOAD

Kd=26.9nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)n1c(C(=O)NCc2ccc(F)cc2)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

514.549

2.5237

127.51

12

37

3

7

0.340921

3cd0

2.4

2,008

6HI

B

2

kd

=

26.9

nM

-7.570248

MOAD

Kd=26.9nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)n1c(C(=O)NCc2ccc(F)cc2)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

514.549

2.5237

127.51

12

37

3

7

0.340921

3cd0

2.4

2,008

6HI

D

3

kd

=

26.9

nM

-7.570248

MOAD

Kd=26.9nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)n1c(C(=O)NCc2ccc(F)cc2)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

514.549

2.5237

127.51

12

37

3

7

0.340921

3cd0

2.4

2,008

6HI

C

4

kd

=

26.9

nM

-7.570248

MOAD

Kd=26.9nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)n1c(C(=O)NCc2ccc(F)cc2)nc(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

514.549

2.5237

127.51

12

37

3

7

0.340921

3cd2

2.5

2,000

MTX

A

307

ki

=

0.008

nM

-11.09691

BindingDB

IC50=1nM,Ki=0.008000nM

P16184

DIHYDROFOLATE REDUCTASE

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

3cd5

2.39

2,008

7HI

A

2

kd

=

12.7

nM

-7.896196

MOAD

Kd=12.7nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CCc1c(C(=O)Nc2ccc(-c3ccccc3)cc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-])CCCCC2

517.646

3.8807

114.62

11

38

3

6

0.334101

3cd5

2.39

2,008

7HI

B

1

kd

=

12.7

nM

-7.896196

MOAD

Kd=12.7nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CCc1c(C(=O)Nc2ccc(-c3ccccc3)cc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-])CCCCC2

517.646

3.8807

114.62

11

38

3

6

0.334101

3cd5

2.39

2,008

7HI

D

3

kd

=

12.7

nM

-7.896196

MOAD

Kd=12.7nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CCc1c(C(=O)Nc2ccc(-c3ccccc3)cc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-])CCCCC2

517.646

3.8807

114.62

11

38

3

6

0.334101

3cd5

2.39

2,008

7HI

D

876

kd

=

12.7

nM

-7.896196

MOAD

Kd=12.7nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CCc1c(C(=O)Nc2ccc(-c3ccccc3)cc2)c2c(n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-])CCCCC2

517.646

3.8807

114.62

11

38

3

6

0.334101

3cd7

2.05

2,008

882

A

1

kd

=

14.3

nM

-7.844664

MOAD

Kd=14.3nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1

575.632

5.118

114.62

12

42

3

6

0.217074

3cd7

2.05

2,008

882

A

2

kd

=

14.3

nM

-7.844664

MOAD

Kd=14.3nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1

575.632

5.118

114.62

12

42

3

6

0.217074

3cd7

2.05

2,008

882

C

4

kd

=

14.3

nM

-7.844664

MOAD

Kd=14.3nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1

575.632

5.118

114.62

12

42

3

6

0.217074

3cd7

2.05

2,008

882

D

3

kd

=

14.3

nM

-7.844664

MOAD

Kd=14.3nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)Nc1ccccc1

575.632

5.118

114.62

12

42

3

6

0.217074

3cd8

2.0

2,008

L5G

A

1

ic50

=

9

nM

-8.045757

MOAD

ic50=9.0nM

P08581

Hepatocyte growth factor receptor

COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1

383.411

3.9271

74.43

5

29

0

7

0.457825

3cda

2.07

2,008

8HI

D

3

kd

=

26.3

nM

-7.580044

MOAD

Kd=26.3nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1

636.722

3.6263

174.78

13

45

4

8

0.17332

3cda

2.07

2,008

8HI

B

1

kd

=

26.3

nM

-7.580044

MOAD

Kd=26.3nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1

636.722

3.6263

174.78

13

45

4

8

0.17332

3cda

2.07

2,008

8HI

C

4

kd

=

26.3

nM

-7.580044

MOAD

Kd=26.3nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1

636.722

3.6263

174.78

13

45

4

8

0.17332

3cda

2.07

2,008

8HI

A

2

kd

=

26.3

nM

-7.580044

MOAD

Kd=26.3nM

P04035,P04035

3-hydroxy-3-methylglutaryl-coenzyme A reductase,3-hydroxy-3-methylglutaryl-coenzyme A reductase

CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(-c2ccccc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1

636.722

3.6263

174.78

13

45

4

8

0.17332