PDB_191205

STRUCTURE

ID

formula

weight

netcharge

acceptors

donors

logP

residue

PDB_trypsin

trypsin_bo

trypsin

thrombin

uPA

fXa

paper

number

X__He_

Y__Ne_

R__Ar_

Z__Xe_

Ortho

PDB_thrombin

PDB_uPA

plasmin

tPA

name

fIIa

R1

X

R2

3_

4_

5_

ptrypsin

pthrombin

pfXa

fVIIa

p_kall_

Structure4

4

C18H21N4O+

309.38554

1

4

4

3.043

A01

1o2k

0.12

2

15

0.25

2.3

JMB_329:93

10656

N

H

H

O-CH2CH(CH3)2

Structure12

14

C24H20N5O5-

458.4461

-1

7

5

1.008

A02

1o36

1.1

8.5

>75

3.8

JMB_329:93

18607

N

H

Succinate

Phenyl

NH2

Structure13

15

C22H23N5O+2

373.45092

2

4

5

2.556

A03

1o38

0.15

1

0.11

JMB_329:93

23653

N

H

C2H4NH2

Phenyl

H

Structure19

21

C21H18N3O+

328.38712

1

3

4

3.33

A04

1o3g

0.011

0.19

0.76

0.072

0.16

JMB_329:93

8696

CH

H

H

Phenyl

H

1o2g

1o5a

Structure10

12

C24H18FN4O5-

461.4219232

-1

7

4

1.957

A05

1o30

0.17

2.9

70

0.085

1.2

JMB_329:93

17693

N

H

Succinate

Phenyl

F

C18FN4O

6

C18H20ClN4O+

343.8306

1

4

4

3.662

A06

1o2p

14

90

0.55

33

JMB_329:93

10972

N

Cl

H

O-CH2CH(CH3)2

Structure9

11

C18H14BrN4O5-

446.23156

-1

6

4

1.275

A08

1o2x

1.4

7.5

40

0.75

0.7

JMB_329:93

16847

N

H

Succinate

Br

Structure11

13

C13H12N5O+

254.26728

1

5

4

0.634

A09

1o33

1.8

1.9

8.5

15.3

6.9

JMB_329:93

1801

N

H

H

H(W=N)

1ghy

Structure20

22

C17H14BrN3O3

388.21536

0

4

4

2.327

A10

1o3l

0.29

0.37

0.05

0.043

JMB_329:93

9678

CH

H

CH2COOH

Br

Structure6

7

C20H21ClN3O2+

370.85264

1

4

4

3.842

A11

1o2q

0.021

2.3

240

0.16

60

JMB_329:93

10991

CH

Cl

H

O-cyclo-C5H9

Structure8

10

C14H13N4O+

253.27922

1

4

4

1.512

A12

1gi2

3.4

17

63

7.2

11

JMB_329:93

1144

N

H

H

H

1ghw_1ghx

1gi8

Structure14

16

C15H15N4O2+

283.3052

1

5

4

1.643

A13

1gi5

1.2

6.5

41

5

8

JMB_329:93

6669

N

H

OMe

H

1gi9

Structure18

20

C20H17N4O+

329.37518

1

4

4

2.946

A14

1o3c

0.074

5

11

0.425

1.6

JMB_329:93

7806

N

H

H

Phenyl

H

1gj5

1gjb_1gjc

Structure3

3

C19H21N4O2+

337.39564

1

5

4

2.839

A15

1o2i

0.052

0.73

15

0.22

1.4

JMB_329:93

10655

N

H

H

O-cyclo-C5H9

1o3p

0.6

0.55

Structure5

5

C18H20FN4O+

327.3760032

1

5

4

3.179

A16

1o2o

0.44

10

23

0.11

30

JMB_329:93

10950

N

F

H

O-CH2CH(CH3)2

1gj8

C21H26FN4O2

8

C21H24FN4O2+

383.4392632

1

6

4

3.635

A17

1o2r

6.1

11

0.033

32

JMB_329:93

11092

N

F

H

O-C7H13

1o5g

1o5c

Structure2

2

C21H17ClN3O+

362.83218

1

3

4

3.949

A18

1gj6

0.1

0.77

85

0.011

24

JMB_329:93

10302

CH

Cl

H

Phenyl

H

1gj4

1gj7

Structure264

288

C9H8IN2S+

303.14269

1

1

2

0

A19

0.21

6860

1c5n

1c5x_1c5w_1o5b

6860

Structure265

289

C7H9N2+

121.15976

1

1

2

0.426

A20

29

97

1c5o

1c5z_1f5k

benzamidin

Structure266

290

C8H8N3S+

178.23422

1

2

2

0

A21

63

7538

1c5y

7538

Structure267

291

C13H12N5O+

254.26728

1

5

4

0.634

A22

16

45

31

10273

1ghv

1gi7

120

Structure268

292

C15H14ClIN3O2+

430.64803

1

3

4

3.071

A23

6

11421

1gjd

136

Structure269

293

C14H14N3O2+

256.27986

1

3

4

0.742

A24

3.8

7136

1gja

135

Structure270

294

C19H28N5O+

342.45852

1

3

5

1.937

A25

2.4

1ejn

AGB

Structure271

295

C6H9ClN7O+

230.63496

1

6

5

-2.502

A26

5.3

1f5l

amiloride

1fv9.sdf

296

C7H7N3O

149.14998

0

4

3

0.5998

A27

1fv9

172

1f92.mol

297

C32H50N6O4S+2

614.8422

2

3

4

2.842

A28

0.6

0.64

JMB_2000_301_465

1f92

8.7

UKP

A29_1sqa.mol

298

C23H23N7O+2

413.47502

2

5

5

1.245

A29

0.00062

1sqa

UI1

A30_1sqo.mol

299

C15H14N5+

264.30516

1

4

3

1.386

A30

0.035

1sqo

UI2

A31_1sqt.mol

300

C16H17N4O3S+

345.39618

1

3

2

0

A31

0.63

1sqt

UI3

A32_1owd.mol

301

C22H23N4O+

359.44422

1

3

4

1.87

A32

0.0063

1owd

497

A33_1owe.mol

302

C18H16N3O+

290.33914

1

2

3

2.251

A33

0.631

1owe

675

A34_1owh.mol

303

C19H20N4O+2

320.3883

2

2

4

1.405

A34

0.04

1owh

239

A35_1owi.mol

304

C23H24N3O2+

374.45556

1

3

3

3.578

A35

0.104

1owi

426

A36_1owj.mol

305

C24H25N4O+

385.4815

1

3

3

2.813

A36

0.048

1owj

155

A37_1owk.mol

306

C24H27N4O+

387.49738

1

3

4

2.618

A37

0.035

1owk

303

A38_1u6q.mol

307

C20H19N2+

287.37826

1

1

2

3.494

A38

1.31

1u6q

745

A39_1vja.mol

308

C21H28N5O6S+

478.54192

1

5

7

0

A39

0.02

1vja

7IN

A40_1vj9.mol

309

C27H32N5O6S+

554.63788

1

5

6

0

A40

0.028

1vj9

5IN

A41_1sc8.mol

310

C20H26N5O5S+

448.51594

1

4

6

0

A41

0.036

1sc8

2IN

C21H26FN4O2

116

C22H25FN3O2+

382.4512032

1

5

4

4.019

A42

ChemBiol_2001_8_1107

CH

F

H

O-C7H13

1gj9

Structure112

121

C15H14BrN4O+

346.20186

1

4

4

2.815

A50

1o3k

0.17

2.7

2.6

0.28

0.44

JMB_329:93

9334

N

H

Me

Br

Structure117

132

C25H21N4O6-

473.45744

-1

7

4

1.952

A51

1o2z

0.78

8

>75

0.75

3.5

JMB_329:93

17312

N

H

Succinate

Phenyl

OMe

Structure113

122

C15H12F3N4O2+

337.2765896

1

8

4

2.336

A52

1o3m

49

9.5

11

JMB_329:93

9785

N

H

OCF3

H

Structure123

142

C16H15BrN3O+

345.2138

1

3

4

3.199

A53

1o3h

0.05

0.46

0.14

0.064

0.043

JMB_329:93

9076

CH

H

Me

Br

Structure132

154

C22H20N3O2+

358.4131

1

4

4

3.461

A54

1o2t

0.014

0.13

1.2

0.031

0.14

JMB_329:93

14783

CH

H

OMe

Phenyl

H

Structure111

117

C14H12FN4O+

271.2696832

1

5

4

1.648

A55

1o35

10

33

6

6.5

JMB_329:93

1802

N

H

F

H

Structure121

139

C15H14N3O+

252.29116

1

3

4

1.896

A56

1gi6

0.6

4.9

12

2.9

2.4

JMB_329:93

8328

CH

H

H

H

Structure114

125

C20H16ClN4O+

363.82024

1

4

4

3.565

A57

1o2n

0.81

42

120

0.95

55

JMB_329:93

10762

N

Cl

H

Phenyl

H

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