StructureCloud/HiQBind · Data Studio · Datasets at Hugging Face

3djo

1.6

2,009

U2P

B

201

ki

=

40.8

uM

-4.38934

MOAD

Ki=40.8uM

P00669,P00669

Seminal ribonuclease,Seminal ribonuclease

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

322.166

-3.9989

176.97

4

21

3

10

0.465877

3djp

1.6

2,009

UA3

B

201

ki

=

63.2

uM

-4.199283

MOAD

Ki=63.2uM

P00669,P00669

Seminal ribonuclease,Seminal ribonuclease

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

322.166

-3.9989

176.97

4

21

3

10

0.465877

3djp

1.6

2,009

UA3

A

125

ki

=

63.2

uM

-4.199283

MOAD

Ki=63.2uM

P00669,P00669

Seminal ribonuclease,Seminal ribonuclease

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

322.166

-3.9989

176.97

4

21

3

10

0.465877

3djq

1.53

2,009

UDP

A

125

ki

=

1,046.4

uM

-2.980302

MOAD

Ki=1046.4uM

P00669,P00669

Seminal ribonuclease,Seminal ribonuclease

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

401.137

-4.5139

226.33

6

25

3

13

0.383169

3djq

1.53

2,009

UDP

B

201

ki

=

1,046.4

uM

-2.980302

MOAD

Ki=1046.4uM

P00669,P00669

Seminal ribonuclease,Seminal ribonuclease

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

401.137

-4.5139

226.33

6

25

3

13

0.383169

3djv

1.6

2,009

C3P

A

125

ki

=

27.9

uM

-4.554396

MOAD

Ki=27.9uM

P00669,P00669

Seminal ribonuclease,Seminal ribonuclease

Nc1ccn([C@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)n1

321.182

-3.71

183.02

4

21

3

11

0.466027

3djv

1.6

2,009

C3P

B

201

ki

=

27.9

uM

-4.554396

MOAD

Ki=27.9uM

P00669,P00669

Seminal ribonuclease,Seminal ribonuclease

Nc1ccn([C@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)n1

321.182

-3.71

183.02

4

21

3

11

0.466027

3djx

1.69

2,009

C5P

A

125

ki

=

1,557.9

uM

-2.80746

MOAD

Ki=1557.9uM

P00669,P00669

Seminal ribonuclease,Seminal ribonuclease

Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1

321.182

-3.71

183.02

4

21

3

11

0.466027

3djx

1.69

2,009

C5P

B

201

ki

=

1,557.9

uM

-2.80746

MOAD

Ki=1557.9uM

P00669,P00669

Seminal ribonuclease,Seminal ribonuclease

Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1

321.182

-3.71

183.02

4

21

3

11

0.466027

3dk1

1.07

2,009

G05

B

401

ki

=

0.18

nM

-9.744727

MOAD

Ki=0.18nM

P03367,P03367

Protease,Protease

COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2C[C@@H]3OCCO[C@@H]3C2)cc1

576.712

2.9867

123.63

12

40

2

8

0.395439

3dkf

1.8

2,009

SX8

A

1

ki

=

2.7

nM

-8.568636

MOAD

Ki=2.7nM

P08581

Hepatocyte growth factor receptor

Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1

359.418

3.2242

73.79

3

26

0

8

0.492356

3dkg

1.91

2,009

SX8

A

1

kd

=

0.82

nM

-9.086186

BindingDB

IC50=4.0nM,Kd=0.820000nM

P08581

Hepatocyte growth factor receptor

Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1

359.418

3.2242

73.79

3

26

0

8

0.492356

3dle

2.5

2,008

GFA

A

999

ic50

=

2

nM

-8.69897

MOAD

ic50=2.0nM

P04585,P04585

Reverse transcriptase/ribonuclease H,p51 RT

O=C(COc1ccc(Cl)cc1C(=O)c1ccccc1)Nc1ccccc1

365.816

4.5885

55.4

6

26

1

3

0.649922

3dlg

2.2

2,008

GWE

A

999

ic50

=

1.2

nM

-8.920819

MOAD

ic50=1.2nM

P04585,P04585

REVERSE TRANSCRIPTASE/RIBONUCLEASE H,P51 RT

Cc1cc(S(N)(O)O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(F)cc(C(F)(F)F)c1

546.926

6.03802

121.88

7

36

4

6

0.2117

3dm6

2.6

2,008

757

A

1000

ic50

=

37

nM

-7.431798

BindingDB

IC50=37nM

P56817,P56817

Beta-secretase 1,Beta-secretase 1

CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1

879.892

1.2865

263.5

19

62

5

12

0.089278

3dm6

2.6

2,008

757

B

1000

ic50

=

37

nM

-7.431798

BindingDB

IC50=37nM

P56817

Beta-secretase 1

CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1

879.892

1.2865

263.5

19

62

5

12

0.089278

3dm6

2.6

2,008

757

C

1000

ic50

=

37

nM

-7.431798

BindingDB

IC50=37nM

P56817,P56817

Beta-secretase 1,Beta-secretase 1

CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1

879.892

1.2865

263.5

19

62

5

12

0.089278

3dmx

1.8

2,009

BNZ

A

900

kd

=

58.5

uM

-4.232844

MOAD

Kd=58.5uM

P00720

Lysozyme

c1ccccc1

78.114

1.6866

0

6

0

0.442628

3dn3

1.8

2,008

IBF

A

900

kd

=

0.0003

M

-3.522444

MOAD

Ka=3330.0M^-1

P00720

Lysozyme

Fc1c(F)c(F)c(I)c(F)c1F

293.96

2.9867

0

12

0

0.298549

3dn4

1.8

2,008

PIH

A

900

kd

=

0.000019

M

-4.71433

MOAD

Ka=51800.0M^-1

P00720

Lysozyme

Ic1ccccc1

204.01

2.2912

0

7

0

0.568417

3dn5

1.45

2,009

53N

A

600

ic50

=

0.17

uM

-6.769551

MOAD

ic50=0.17uM

P15121

Aldose reductase

O=C([O-])CCc1ccc(-c2cccc([N+](=O)[O-])c2)s1

276.293

2.0058

83.27

5

19

0

5

0.617361

3dna

1.7

2,008

PIH

A

900

kd

=

0.000024

M

-4.611723

MOAD

Ka=40900.0M^-1

P00720

Lysozyme

Ic1ccccc1

204.01

2.2912

0

7

0

0.568417

3dng

2.0

2,009

AXA

A

1

ic50

=

7.4

nM

-8.130768

MOAD

ic50=7.4nM

P22894

Neutrophil collagenase

NC(=O)C[C@@H]1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21

467.507

1.5408

156.27

5

33

4

7

0.44588

3dng

2.0

2,009

AXA

B

2

ic50

=

7.4

nM

-8.130768

MOAD

ic50=7.4nM

P22894,P22894

Neutrophil collagenase,Neutrophil collagenase

NC(=O)C[C@@H]1CCCc2sc3nc(C(=O)NCc4ccc5c(c4)NC(=O)CO5)[nH]c(=O)c3c21

467.507

1.5408

156.27

5

33

4

7

0.44588

3dnt

1.66

2,009

ATP

A

500

kd

=

18

uM

-4.744727

MOAD

Kd=18.0uM

P23874

Protein hipA

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

503.15

-4.157

290.45

8

31

3

18

0.28788

3dnt

1.66

2,009

ATP

B

501

kd

=

18

uM

-4.744727

MOAD

Kd=18.0uM

P23874

Protein hipA

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

503.15

-4.157

290.45

8

31

3

18

0.28788

3dog

2.7

2,008

NNN

A

299

ic50

=

40

nM

-7.39794

BindingDB

IC50=40nM

P24941

Cell division protein kinase 2

CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1

354.458

3.0426

87.37

8

26

3

7

0.576253

3dog

2.7

2,008

NNN

C

299

ic50

=

40

nM

-7.39794

BindingDB

IC50=40nM

P24941

Cell division protein kinase 2

CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1

354.458

3.0426

87.37

8

26

3

7

0.576253

3doy

2.4

2,009

2BE

A

3001

ic50

=

1.52

uM

-5.818156

MOAD

ic50=1.52uM

Q5G940,Q5G940,Q5G940

(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase

O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(Cl)cc1

448.498

4.0401

81.92

3

22

3

4

0.489706

3doy

2.4

2,009

2BE

C

3002

ic50

=

1.52

uM

-5.818156

MOAD

ic50=1.52uM

Q5G940,Q5G940,Q5G940

(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase

O=C(NN=Cc1cc(Br)c(O)c(Br)c1O)c1ccc(Cl)cc1

448.498

4.0401

81.92

3

22

3

4

0.489706

3doz

2.5

2,009

3BE

C

162

ic50

=

1.98

uM

-5.703335

MOAD

ic50=1.98uM

Q5G940,Q5G940

(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase

O=C(NN=Cc1cc(Br)c(O)c(Br)c1O)c1cccc(Br)c1

492.949

4.1492

81.92

3

22

3

4

0.444521

3doz

2.5

2,009

3BE

B

163

ic50

=

1.98

uM

-5.703335

MOAD

ic50=1.98uM

Q5G940,Q5G940,Q5G940

(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase

O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccc(Br)c1

492.949

4.1492

81.92

3

22

3

4

0.444521

3dp0

2.5

2,009

2BC

B

162

ic50

=

1.42

uM

-5.847712

MOAD

ic50=1.42uM

Q5G940,Q5G940,Q5G940

(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase

O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2ccccc2c1

464.113

4.5399

81.92

3

25

3

4

0.393582

3dp1

2.3

2,009

2RB

B

162

ic50

=

9.92

uM

-5.003488

MOAD

ic50=9.92uM

Q5G940,Q5G940,Q5G940

(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase

COc1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)cc1

444.079

3.3953

91.15

4

23

3

5

0.498483

3dp1

2.3

2,009

2RB

C

161

ic50

=

9.92

uM

-5.003488

MOAD

ic50=9.92uM

Q5G940,Q5G940

(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase

COc1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)cc1

444.079

3.3953

91.15

4

23

3

5

0.498483

3dp2

2.4

2,009

4BE

B

162

ic50

=

1.5

uM

-5.823909

MOAD

ic50=1.5uM

Q5G940,Q5G940,Q5G940

(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase

O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(Br)cc1

492.949

4.1492

81.92

3

22

3

4

0.444521

3dp2

2.4

2,009

4BE

C

161

ic50

=

1.5

uM

-5.823909

MOAD

ic50=1.5uM

Q5G940,Q5G940

(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase

O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc(Br)cc1

492.949

4.1492

81.92

3

22

3

4

0.444521

3dp3

2.3

2,009

4BB

A

163

ic50

=

1.52

uM

-5.818156

MOAD

ic50=1.52uM

Q5G940,Q5G940,Q5G940

(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase

CC(C)(C)c1ccc(C(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)cc1

470.161

4.6842

81.92

3

25

3

4

0.450285

3dp3

2.3

2,009

4BB

C

162

ic50

=

1.52

uM

-5.818156

MOAD

ic50=1.52uM

Q5G940,Q5G940,Q5G940

(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase,(3R)-hydroxymyristoyl-acyl carrier protein dehydratase

CC(C)(C)c1ccc(C(=O)NN=Cc2cc(Br)c(O)c(Br)c2O)cc1

470.161

4.6842

81.92

3

25

3

4

0.450285

3dp4

2.11

2,008

AMQ

A

374

kd

=

43

nM

-7.366532

MOAD

Kd=43.0nM

P19492

Glutamate receptor 3

Cc1onc(O)c1C[C@H]([NH3+])C(=O)[O-]

186.167

-2.40848

114.03

3

13

2

5

0.54537

3dp9

2.3

2,009

BIG

C

301

kd

=

208

pM

-9.681937

MOAD

Kd=208.0pM

Q9KPI8,Q9KPI8

MTA/SAH nucleosidase,MTA/SAH nucleosidase

CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

336.485

0.449

92.26

7

23

4

5

0.551106

3dp9

2.3

2,009

BIG

A

301

kd

=

208

pM

-9.681937

MOAD

Kd=208.0pM

Q9KPI8,Q9KPI8

MTA/SAH nucleosidase,MTA/SAH nucleosidase

CCCCSC[C@H]1C[N@@H+](Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O

336.485

0.449

92.26

7

23

4

5

0.551106

3dpc

2.3

2,009

HIS-ASP

C

1-10

kd

=

44

uM

-4.356547

MOAD

Kd=44.0uM

P00634,P00634

Alkaline phosphatase,Alkaline phosphatase

C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)[C@@H](C)OP(=O)([O-])[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]

1,171.17

-12.5437

548.73

35

81

11

20

0.022204

3dpd

2.85

2,008

41A

A

2040

ic50

=

3,453

nM

-5.461803

BindingDB

IC50=3453nM

P48736

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

CC1(C)CC(=O)c2sc(N3CCOCC3)nc2C1

266.366

2.1348

42.43

1

18

0

5

0.780746

3dpe

1.6

2,009

AXB

A

1

ic50

=

57

nM

-7.244125

MOAD

ic50=57.0nM

P22894

Neutrophil collagenase

Nc1c(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCS(=O)(=O)C6)cc3C2)c(=O)c1=O

539.595

0.1264

172.39

4

37

3

10

0.304693

3dpf

2.1

2,009

AXB

A

1

ic50

=

57

nM

-7.244125

BindingDB

IC50=57nM

P22894

Neutrophil collagenase

Nc1c(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCS(=O)(=O)C6)cc3C2)c(=O)c1=O

539.595

0.1264

172.39

4

37

3

10

0.304693

3dpf

2.1

2,009

AXB

B

2

ic50

=

57

nM

-7.244125

BindingDB

IC50=57nM

P22894,P22894

Neutrophil collagenase,Neutrophil collagenase

Nc1c(N2CCc3ccc(CNC(=O)c4nc5sc6c(c5c(=O)[nH]4)CCS(=O)(=O)C6)cc3C2)c(=O)c1=O

539.595

0.1264

172.39

4

37

3

10

0.304693

3dpk

1.95

2,009

8C5

A

923

ic50

=

4.1

nM

-8.387216

MOAD

ic50=4.1nM

null

CONC(=O)c1cn(C2CCCCC2)c2nc(Nc3ccc(CC[NH+]4CCCC4)cc3)ncc2c1=O

491.616

2.5527

102.58

8

36

3

7

0.418781

3dqr

2.4

2,009

JI2

A

800

ki

=

0.388

uM

-6.411168

MOAD

Ki=0.388uM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

Nc1cccc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH3+])n1

238.359

-3.4266

99.77

5

17

4

2

0.429253

3dqr

2.4

2,009

JI2

B

800

ki

=

0.388

uM

-6.411168

MOAD

Ki=0.388uM

P29476,P29476

Nitric oxide synthase, brain,Nitric oxide synthase, brain

Nc1cccc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH3+])n1

238.359

-3.4266

99.77

5

17

4

2

0.429253

3dqs

2.03

2,009

JI3

A

800

ki

=

85.2

uM

-4.06956

MOAD

Ki=85.2uM

P29473,P29473

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]Cc2ccc(Cl)cc2)c1

376.956

-0.94308

88.74

8

26

4

2

0.44781

3dqs

2.03

2,009

JI3

B

800

ki

=

85.2

uM

-4.06956

MOAD

Ki=85.2uM

P29473,P29473

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@H]2[NH2+]CC[NH2+]Cc2ccc(Cl)cc2)c1

376.956

-0.94308

88.74

8

26

4

2

0.44781

3dqt

2.54

2,009

JI7

B

800

ki

=

95,200

nM

-4.021363

BindingDB

Ki=95200nM

P29473,P29473

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]Cc2cccc(Cl)c2)c1

376.956

-0.94308

88.74

8

26

4

2

0.44781

3dqt

2.54

2,009

JI7

A

800

ki

=

95,200

nM

-4.021363

BindingDB

Ki=95200nM

P29473,P29473

Nitric oxide synthase, endothelial,Nitric oxide synthase, endothelial

Cc1cc(N)nc(C[C@H]2C[NH2+]C[C@@H]2[NH2+]CC[NH2+]Cc2cccc(Cl)c2)c1

376.956

-0.94308

88.74

8

26

4

2

0.44781

3drc

1.9

1,994

MTX

A

161

kd

=

0.7

nM

-9.154902

MOAD

Kd=0.7nM

P0ABQ4,P0ABQ4

DIHYDROFOLATE REDUCTASE,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

3drc

1.9

1,994

MTX

B

361

kd

=

0.7

nM

-9.154902

MOAD

Kd=0.7nM

P0ABQ4,P0ABQ4

DIHYDROFOLATE REDUCTASE,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

3ds6

2.9

2,008

A17

A

361

ki

=

0.4

nM

-9.39794

BindingDB

IC50=0.8nM,Ki=0.400000nM

Q16539,Q16539

Mitogen-activated protein kinase 14,Mitogen-activated protein kinase 14

Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1

393.49

5.47284

54.88

4

30

1

3

0.499925

3ds6

2.9

2,008

A17

B

361

ki

=

0.4

nM

-9.39794

BindingDB

IC50=0.8nM,Ki=0.400000nM

Q16539

Mitogen-activated protein kinase 14

Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1

393.49

5.47284

54.88

4

30

1

3

0.499925

3ds6

2.9

2,008

A17

C

361

ki

=

0.4

nM

-9.39794

BindingDB

IC50=0.8nM,Ki=0.400000nM

Q16539,Q16539

Mitogen-activated protein kinase 14,Mitogen-activated protein kinase 14

Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1

393.49

5.47284

54.88

4

30

1

3

0.499925

3ds6

2.9

2,008

A17

D

361

ki

=

0.4

nM

-9.39794

BindingDB

IC50=0.8nM,Ki=0.400000nM

Q16539,Q16539

Mitogen-activated protein kinase 14,Mitogen-activated protein kinase 14

Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3C)nncc2c1

393.49

5.47284

54.88

4

30

1

3

0.499925

3dst

1.9

2,008

GRG

B

334

kd

=

0.83

nM

-9.080922

MOAD

Kd=0.83nM

Q08602,Q08603

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

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

447.425

4.4624

121.78

14

29

0

7

0.284488

3dsu

1.9

2,008

FPP

B

334

kd

=

94

nM

-7.026872

MOAD

Kd=94.0nM

Q08602,Q08603

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

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

379.306

2.7359

121.78

11

24

0

7

0.399452

3dsz

2.0

2,009

LIZ

B

187

kd

=

17.1

nM

-7.767004

MOAD

Kd=17.1nM

P80188

engineered human lipocalin 2

O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc(NC(=S)NC(CO)(CO)CO)cc1)C[N@H+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-]

713.763

-12.6848

298.72

22

49

8

14

0.051754

3dsz

2.0

2,009

LIZ

A

187

kd

=

17.1

nM

-7.767004

MOAD

Kd=17.1nM

P80188

engineered human lipocalin 2

O=C([O-])C[NH+](CC(=O)[O-])[C@H](Cc1ccc(NC(=S)NC(CO)(CO)CO)cc1)C[N@H+](CC(=O)[O-])[C@H]1CCCC[C@@H]1[NH+](CC(=O)[O-])CC(=O)[O-]

713.763

-12.6848

298.72

22

49

8

14

0.051754

3dt1

2.8

2,008

P40

A

361

ic50

=

0.9

nM

-9.045757

BindingDB

IC50=0.900000nM

Q16539

Mitogen-activated protein kinase 14

Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCC[NH+]3CCOCC3)ncc2c1

432.548

1.82442

80.58

7

32

3

5

0.530825

3dtw

2.9

2,008

A96

A

501

ic50

=

353

nM

-6.452225

BindingDB

IC50=353nM

P35968

Vascular endothelial growth factor receptor 2

O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12

433.777

5.2859

92.94

4

30

2

6

0.454232

3dtw

2.9

2,008

A96

B

502

ic50

=

353

nM

-6.452225

BindingDB

IC50=353nM

P35968

Vascular endothelial growth factor receptor 2

O=C(Nc1cncnc1)c1c(Cl)ccc2c(Nc3cccc(C(F)(F)F)c3)noc12

433.777

5.2859

92.94

4

30

2

6

0.454232

3du8

2.2

2,009

553

A

553

ic50

=

0.146

uM

-6.835647

MOAD

ic50=0.146uM

P49841,P49841

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

Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1

275.287

1.2405

96.69

3

20

3

4

0.784753

3du8

2.2

2,009

553

B

553

ic50

=

0.146

uM

-6.835647

MOAD

ic50=0.146uM

P49841,P49841

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

Nc1nccc(-c2cc3c([nH]2)[C@@H](CCF)CNC3=O)n1

275.287

1.2405

96.69

3

20

3

4

0.784753

3dux

1.6

2,009

64U

H

901

ki

=

100

nM

-7

MOAD

Ki=100.0nM

P00734,P00734

Thrombin Heavy Chain,Thrombin Light Chain

[NH3+][C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cccc(Cl)c1

392.951

2.5281

77.05

6

27

2

0.779874

3duy

1.97

2,009

AFJ

A

501

ic50

=

1.4

uM

-5.853872

MOAD

ic50=1.4uM

P56817,P56817

Beta-secretase 1,Beta-secretase 1

CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C

487.751

3.4948

107.53

18

33

4

5

0.221418

3duy

1.97

2,009

AFJ

C

501

ic50

=

1.4

uM

-5.853872

MOAD

ic50=1.4uM

P56817

Beta-secretase 1

CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C

487.751

3.4948

107.53

18

33

4

5

0.221418

3duy

1.97

2,009

AFJ

B

501

ic50

=

1.4

uM

-5.853872

MOAD

ic50=1.4uM

P56817

Beta-secretase 1

CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)CCC(C)C

487.751

3.4948

107.53

18

33

4

5

0.221418

3dv1

2.1

2,009

AR9

A

501

ic50

=

0.59

uM

-6.229148

MOAD

ic50=0.59uM

P56817,P56817

Beta-secretase 1,Beta-secretase 1

CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1

439.641

3.0498

107.53

7

31

4

0.457333

3dv1

2.1

2,009

AR9

B

501

ic50

=

0.59

uM

-6.229148

MOAD

ic50=0.59uM

P56817

Beta-secretase 1

CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1

439.641

3.0498

107.53

7

31

4

0.457333

3dv1

2.1

2,009

AR9

C

501

ic50

=

0.59

uM

-6.229148

MOAD

ic50=0.59uM

P56817

Beta-secretase 1

CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]1C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C(=O)N1

439.641

3.0498

107.53

7

31

4

0.457333

3dv3

2.3

2,009

MEK

A

9001

ic50

=

21

nM

-7.677781

BindingDB

IC50=21nM

Q02750

Dual specificity mitogen-activated protein kinase kinase 1

O=C(NOCCO)c1cc(COCCO)c(F)c(F)c1Nc1ccc(I)cc1F

526.249

2.6147

100.05

10

29

4

6

0.216029

3dv5

2.1

2,009

BAV

A

501

ic50

=

0.027

uM

-7.568636

MOAD

ic50=0.027uM

P56817,P56817

Beta-secretase 1,Beta-secretase 1

CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1

488.737

3.7266

86.25

6

35

3

0.570331

3dv5

2.1

2,009

BAV

B

501

ic50

=

0.027

uM

-7.568636

MOAD

ic50=0.027uM

P56817

Beta-secretase 1

CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1

488.737

3.7266

86.25

6

35

3

0.570331

3dv5

2.1

2,009

BAV

C

501

ic50

=

0.027

uM

-7.568636

MOAD

ic50=0.027uM

P56817

Beta-secretase 1

CC(C)c1cccc(C[NH2+]C[C@@H](O)[C@@H]2C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N2)c1

488.737

3.7266

86.25

6

35

3

0.570331

3dwb

2.38

2,008

RDF

A

817

ic50

=

0.65

uM

-6.187087

MOAD

ic50=0.65uM

P42892

Endothelin-converting enzyme 1

CC(C)C[C@H](N[P@](=O)([O-])O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]

541.494

-1.7381

216.33

11

37

6

10

0.175545

3dx0

1.7

2,009

MSN

A

1049

ki

=

36

nM

-7.443697

MOAD

Ki=36.0nM

Q24451

Alpha-mannosidase 2

CS[C@@H]1[C@@H]([NH3+])[C@@H](O)[C@@H](O)[C@H]1O

180.249

-2.5752

88.33

1

11

4

0.356875

3dx1

1.21

2,009

YHO

A

1050

ki

=

265

uM

-3.576754

MOAD

Ki=265.0uM

Q24451

Alpha-mannosidase 2

[NH3+][C@@H]1C[C@H](O)[C@H](O)[C@@H]1O

134.155

-2.9167

88.33

0

9

4

3

0.28607

3dx2

1.4

2,009

MZB

A

1048

ki

=

150

nM

-6.823909

MOAD

Ki=150.0nM

Q24451

Alpha-mannosidase 2

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

196.248

-3.5597

105.4

1

12

4

0.348101

3dx3

1.42

2,009

YTB

A

1050

ki

=

300

nM

-6.522879

MOAD

Ki=300.0nM

Q24451

Alpha-mannosidase 2

[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O

150.154

-3.9459

108.56

0

10

5

4

0.242683

3dx4

1.38

2,009

GOO

A

1049

ki

=

76

nM

-7.119186

MOAD

Ki=76.0nM

Q24451

Alpha-mannosidase 2

CO[C@@H]1[C@@H]([NH3+])[C@@H](O)[C@@H](O)[C@H]1O

164.181

-3.2918

97.56

1

11

4

0.326285

3dxh

1.4

2,009

UDP

B

126

ki

=

647,000

nM

-3.189096

BindingDB

Ki=647000nM

P61823,P61823

Ribonuclease pancreatic,Ribonuclease pancreatic

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

401.137

-4.5139

226.33

6

25

3

13

0.383169

3dxh

1.4

2,009

UDP

B

125

ki

=

647,000

nM

-3.189096

BindingDB

Ki=647000nM

P61823

Ribonuclease pancreatic

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

401.137

-4.5139

226.33

6

25

3

13

0.383169

3dxh

1.4

2,009

UDP

A

126

ki

=

647,000

nM

-3.189096

BindingDB

Ki=647000nM

P61823

Ribonuclease pancreatic

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

401.137

-4.5139

226.33

6

25

3

13

0.383169

3dxh

1.4

2,009

UDP

A

125

ki

=

647,000

nM

-3.189096

BindingDB

Ki=647000nM

P61823

Ribonuclease pancreatic

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

401.137

-4.5139

226.33

6

25

3

13

0.383169

3dy6

2.9

2,008

DY6

A

478

ic50

=

126

nM

-6.899629

BindingDB

EC50=1259nM,IC50=126nM

Q03181

Peroxisome proliferator-activated receptor delta

O=C(Nc1ccccc1C(=O)[O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1

435.481

2.0494

106.61

5

31

1

5

0.660182

3dy6

2.9

2,008

DY6

B

1

ic50

=

126

nM

-6.899629

BindingDB

EC50=1259nM,IC50=126nM

Q03181

Peroxisome proliferator-activated receptor delta

O=C(Nc1ccccc1C(=O)[O-])c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1

435.481

2.0494

106.61

5

31

1

5

0.660182

3dya

2.3

2,008

PZL

A

562

ic50

=

3

nM

-8.522879

MOAD

ic50=3.0nM

P04585,P04585

REVERSE TRANSCRIPTASE/RIBONUCLEASE H,p51 RT

N#Cc1cc(Cl)cc(Oc2c(Br)ccc(Cc3n[nH]c4nnccc34)c2F)c1

458.678

5.16268

87.48

4

28

1

5

0.456126

3dyo

1.8

2,008

IPT

C

2001

ki

=

5

mM

-2.30103

MOAD

Ki=5.0mM

P00722,P00722

Beta-galactosidase,Beta-galactosidase

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

238.305

-1.0721

90.15

3

15

4

6

0.500348

3dyo

1.8

2,008

IPT

D

2001

ki

=

5

mM

-2.30103

MOAD

Ki=5.0mM

P00722,P00722

Beta-galactosidase,Beta-galactosidase

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

238.305

-1.0721

90.15

3

15

4

6

0.500348

3dyo

1.8

2,008

IPT

D

2003

ki

=

5

mM

-2.30103

MOAD

Ki=5.0mM

P00722,P00722

Beta-galactosidase,Beta-galactosidase

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

238.305

-1.0721

90.15

3

15

4

6

0.500348

3dyo

1.8

2,008

IPT

D

2002

ki

=

5

mM

-2.30103

MOAD

Ki=5.0mM

P00722

Beta-galactosidase

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

238.305

-1.0721

90.15

3

15

4

6

0.500348

3dyo

1.8

2,008

IPT

C

2004

ki

=

5

mM

-2.30103

MOAD

Ki=5.0mM

P00722,P00722

Beta-galactosidase,Beta-galactosidase

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

238.305

-1.0721

90.15

3

15

4

6

0.500348

3dyo

1.8

2,008

IPT

C

2003

ki

=

5

mM

-2.30103

MOAD

Ki=5.0mM

P00722,P00722

Beta-galactosidase,Beta-galactosidase

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

238.305

-1.0721

90.15

3

15

4

6

0.500348

3dyo

1.8

2,008

IPT

B

2001

ki

=

5

mM

-2.30103

MOAD

Ki=5.0mM

P00722,P00722

Beta-galactosidase,Beta-galactosidase

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

238.305

-1.0721

90.15

3

15

4

6

0.500348