StructureCloud/HiQBind · Data Studio · Datasets at Hugging Face

6bqq

1.8

2,017

R78

A

501

kd

=

23

nM

-7.638272

BindingDB

Kd=23nM

Q96RR4

Calcium/calmodulin-dependent protein kinase kinase 2

CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)N[C@H]4CC[N@H+](C)CC4)cc3OC)nc2N1C1CCCC1

522.674

2.1397

104.13

7

38

3

7

0.511924

6br5

2.03790748321

2,018

GYG

A

512

ic50

=

19.9

nM

-7.701147

MOAD

ic50=19.9nM

E0UY46

Neuraminidase

CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](S(=O)(=O)[O-])C[C@@H]1NC(N)=[NH2+]

370.384

-6.1026

219.86

6

24

7

8

0.133094

6br6

2.03983884352

2,018

E3M

A

511

kd

=

3,245

nM

-5.488785

MOAD

Kd=3245.0nM

E0UY46

Neuraminidase

CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](S(=O)(=O)[O-])C[C@@H]1[NH3+]

328.343

-4.5241

183.86

5

21

5

8

0.312376

6brj

2.231

2,018

VX6

A

901

kd

=

28

nM

-7.552842

BindingDB

Kd=28nM

Q08345

Epithelial discoidin domain-containing receptor 1

Cc1cc(Nc2cc(N3CC[NH+](C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1

465.607

2.08612

103.27

7

33

4

7

0.396314

6bs3

2.3

2,019

ADP

A

401

kd

=

1.5

uM

-5.823909

MOAD

Kd=1.5uM

P9WKX5,A0A089QYG8

Putative ATPase Rv3679,Anion transporter

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

424.179

-3.642

241.09

6

27

3

15

0.378904

6bs3

2.3

2,019

ADP

B

401

kd

=

1.5

uM

-5.823909

MOAD

Kd=1.5uM

P9WKX5,A0A089QYG8

Putative ATPase Rv3679,Anion transporter

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

424.179

-3.642

241.09

6

27

3

15

0.378904

6bs4

2.5

2,019

AGS

A

401

kd

=

2.8

uM

-5.552842

MOAD

Kd=2.8uM

P9WKX5,A0A089QYG8

Putative ATPase Rv3679,Anion transporter

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

521.234

-2.7766

267.72

8

31

5

16

0.219824

6bsd

2.606

2,018

1N1

A

901

kd

=

0.69

nM

-9.161151

BindingDB

Kd=0.69nM,IC50=4.8nM

Q08345

Epithelial discoidin domain-containing receptor 1

Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CC[NH+](CCO)CC2)n1

489.025

1.89644

107.71

7

33

4

8

0.402025

6bsg

2.44

2,018

EFZ

A

601

ki

=

30

nM

-7.522879

BindingDB

IC50=25nM,Ki=30nM

P04585,P04585

REVERSE TRANSCRIPTASE P66 SUBUNIT,REVERSE TRANSCRIPTASE P51 SUBUNIT

O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1

315.678

4.0731

38.33

0

21

1

2

0.732809

6bsh

2.649

2,018

EFZ

A

601

ki

=

30

nM

-7.522879

BindingDB

IC50=25nM,Ki=30nM

P04585,P04585

REVERSE TRANSCRIPTASE P66 SUBUNIT,REVERSE TRANSCRIPTASE P51 SUBUNIT

O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1

315.678

4.0731

38.33

0

21

1

2

0.732809

6bsi

3.25

2,018

EFZ

A

601

ki

=

30

nM

-7.522879

BindingDB

IC50=25nM,Ki=30nM

P04585,P04585

REVERSE TRANSCRIPTASE P66 SUBUNIT,REVERSE TRANSCRIPTASE P51 SUBUNIT

O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1

315.678

4.0731

38.33

0

21

1

2

0.732809

6bsj

2.89

2,018

EFZ

A

601

ki

=

30

nM

-7.522879

BindingDB

IC50=25nM,Ki=30nM

P04585,P04585

REVERSE TRANSCRIPTASE P66 SUBUNIT,REVERSE TRANSCRIPTASE P51 SUBUNIT

O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1

315.678

4.0731

38.33

0

21

1

2

0.732809

6bsl

1.45

2,018

EVV

A

304

ki

=

6.8

pM

-11.167491

MOAD

Ki=6.8pM

P13497,P13497

Bone morphogenetic protein 1,Bone morphogenetic protein 1

CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c(OCC)c2)o1)[C@@H](CC)N(O)C=O

630.651

-0.0402

230.47

20

45

4

11

0.049837

6bsm

2.33

2,018

E7D

A

303

ic50

=

160

nM

-6.79588

MOAD

ic50=160.0nM

P13497

Bone morphogenetic protein 1

CCCCC[C@H](CN(O)CO)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1

407.467

2.0824

124.27

12

29

4

7

0.241179

6bt5

2.92

2,018

E7P

A

601

ki

=

400

nM

-6.39794

BindingDB

EC50=290nM,IC50=5.1nM,Ki=400nM

O00222

Metabotropic glutamate receptor 8

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

181.084

-4.3494

130.96

4

11

1

5

0.437553

6bt5

2.92

2,018

E7P

B

601

ki

=

400

nM

-6.39794

BindingDB

EC50=290nM,IC50=5.1nM,Ki=400nM

O00222

Metabotropic glutamate receptor 8

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

181.084

-4.3494

130.96

4

11

1

5

0.437553

6bt6

1.05

2,018

3GK

A

301

ki

=

1.23

uM

-5.910095

MOAD

Ki=1.23uM

Q9L5C7

Beta-lactamase

O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12

373.298

3.0141

112.24

3

27

3

5

0.511022

6bt6

1.05

2,018

3GK

A

302

ki

=

1.23

uM

-5.910095

MOAD

Ki=1.23uM

Q9L5C7

Beta-lactamase

O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12

373.298

3.0141

112.24

3

27

3

5

0.511022

6bt6

1.05

2,018

3GK

B

301

ki

=

1.23

uM

-5.910095

MOAD

Ki=1.23uM

Q9L5C7

Beta-lactamase

O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12

373.298

3.0141

112.24

3

27

3

5

0.511022

6bt6

1.05

2,018

3GK

B

302

ki

=

1.23

uM

-5.910095

MOAD

Ki=1.23uM

Q9L5C7

Beta-lactamase

O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12

373.298

3.0141

112.24

3

27

3

5

0.511022

6btq

1.75

2,018

E8S

A

305

ic50

=

0.2

nM

-9.69897

BindingDB

IC50=0.200000nM

P13497,P13497

Bone morphogenetic protein 1,Bone morphogenetic protein 1

COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2cccs2)C(=O)NO)cc1

490.559

2.793

114.4

9

33

2

8

0.350162

6bu1

1.584

2,018

E9S

A

805

ic50

=

0.06

uM

-7.221849

MOAD

ic50=0.06uM

P9WK17

Malate synthase G

O=C([O-])C(O)=CC(=O)c1cccc(O)c1Br

286.057

0.5292

97.66

3

16

2

5

0.479586

6bu3

1.15

2,018

3GK

A

302

ki

=

0.28

uM

-6.552842

MOAD

Ki=0.28uM

B5LY47,B5LY47

Beta-lactamase,Beta-lactamase

O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12

373.298

3.0141

112.24

3

27

3

5

0.511022

6bu3

1.15

2,018

3GK

A

301

ki

=

0.28

uM

-6.552842

MOAD

Ki=0.28uM

B5LY47,B5LY47

Beta-lactamase,Beta-lactamase

O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12

373.298

3.0141

112.24

3

27

3

5

0.511022

6bu3

1.15

2,018

3GK

B

301

ki

=

0.28

uM

-6.552842

MOAD

Ki=0.28uM

B5LY47,B5LY47

Beta-lactamase,Beta-lactamase

O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12

373.298

3.0141

112.24

3

27

3

5

0.511022

6bu3

1.15

2,018

3GK

B

302

ki

=

0.28

uM

-6.552842

MOAD

Ki=0.28uM

B5LY47,B5LY47

Beta-lactamase,Beta-lactamase

O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12

373.298

3.0141

112.24

3

27

3

5

0.511022

6bu6

1.8

2,017

E8V

A

401

ic50

=

260

nM

-6.585027

BindingDB

IC50=260nM

Q99986

Serine/threonine-protein kinase VRK1

Nc1ncc(-c2cc(F)c(O)c(F)c2)cc1-c1cc(F)c(O)c(F)c1

350.271

3.9654

79.37

2

25

3

4

0.611309

6bu6

1.8

2,017

E8V

B

401

ic50

=

260

nM

-6.585027

BindingDB

IC50=260nM

Q99986

Serine/threonine-protein kinase VRK1

Nc1ncc(-c2cc(F)c(O)c(F)c2)cc1-c1cc(F)c(O)c(F)c1

350.271

3.9654

79.37

2

25

3

4

0.611309

6bu6

1.8

2,017

E8V

D

401

ic50

=

260

nM

-6.585027

BindingDB

IC50=260nM

Q99986

Serine/threonine-protein kinase VRK1

Nc1ncc(-c2cc(F)c(O)c(F)c2)cc1-c1cc(F)c(O)c(F)c1

350.271

3.9654

79.37

2

25

3

4

0.611309

6bvi

1.746

2,018

EC4

B

2001

ec50

=

1,400

nM

-5.853872

BindingDB

EC50=1400nM

P01112,Q07889

GTPase HRas,Son of sevenless homolog 1

[NH3+][C@@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)N[C@H]1CC[N@@H+](Cc2c[nH]c3ccc(Cl)cc23)CC1

486.447

2.4727

92.76

6

33

5

1

0.284796

6bvj

1.747

2,018

EAS

B

2001

ec50

=

1,600

nM

-5.79588

BindingDB

EC50=1600nM

P01112,Q07889

GTPase HRas,Son of sevenless homolog 1

[NH3+][C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)N[C@H]1CC[N@@H+](Cc2c[nH]c3ccc(Cl)cc23)CC1

486.447

2.4727

92.76

6

33

5

1

0.284796

6bvk

1.799

2,018

EAV

B

2001

ec50

=

3,100

nM

-5.508638

BindingDB

EC50=3100nM

P01112,Q07889

GTPase HRas,Son of sevenless homolog 1

Cc1ccc2c(C[C@H]([NH3+])C(=O)N[C@H]3CC[N@@H+](Cc4c[nH]c5ccc(Cl)cc45)CC3)c[nH]c2c1

466.029

2.12772

92.76

6

33

5

1

0.29633

6bvl

1.748

2,018

EBY

B

2001

ec50

=

5,900

nM

-5.229148

BindingDB

EC50=5900nM

P01112,Q07889

GTPase HRas,Son of sevenless homolog 1

Cc1ccc2[nH]cc(C[C@H]([NH3+])C(=O)N[C@H]3CC[N@@H+](Cc4c[nH]c5ccc(Cl)cc45)CC3)c2c1

466.029

2.12772

92.76

6

33

5

1

0.29633

6bw2

2.75

2,018

ECY

A

400

ki

=

21

nM

-7.677781

BindingDB

Ki=21nM

Q07820,Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1

Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCCN(Cc2cccc(C(=O)[O-])c2)C3=O)cc(C)c1Cl

638.188

6.35008

92.42

9

46

0

7

0.175695

6bw2

2.75

2,018

ECY

B

400

ki

=

21

nM

-7.677781

BindingDB

Ki=21nM

Q07820,Q07820,Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1

Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCCN(Cc2cccc(C(=O)[O-])c2)C3=O)cc(C)c1Cl

638.188

6.35008

92.42

9

46

0

7

0.175695

6bw2

2.75

2,018

ECY

C

400

ki

=

21

nM

-7.677781

BindingDB

Ki=21nM

Q07820,Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1

Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCCN(Cc2cccc(C(=O)[O-])c2)C3=O)cc(C)c1Cl

638.188

6.35008

92.42

9

46

0

7

0.175695

6bw2

2.75

2,018

ECY

D

400

ki

=

21

nM

-7.677781

BindingDB

Ki=21nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCCN(Cc2cccc(C(=O)[O-])c2)C3=O)cc(C)c1Cl

638.188

6.35008

92.42

9

46

0

7

0.175695

6bw8

2.9

2,018

ECM

A

400

ki

<=

1

nM

-9

BindingDB

Ki=<1.000000nM

Q07820,Q07820,Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1

Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)[O-])cn(C)c24)C3=O)cc(C)c1Cl

711.67

7.49958

97.35

8

50

0

8

0.1525

6bw8

2.9

2,018

ECM

B

400

ki

<=

1

nM

-9

BindingDB

Ki=<1.000000nM

Q07820,Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1

Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)[O-])cn(C)c24)C3=O)cc(C)c1Cl

711.67

7.49958

97.35

8

50

0

8

0.1525

6bw8

2.9

2,018

ECM

C

400

ki

<=

1

nM

-9

BindingDB

Ki=<1.000000nM

Q07820,Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1,Induced myeloid leukemia cell differentiation protein Mcl-1

Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)[O-])cn(C)c24)C3=O)cc(C)c1Cl

711.67

7.49958

97.35

8

50

0

8

0.1525

6bw8

2.9

2,018

ECM

D

400

ki

<=

1

nM

-9

BindingDB

Ki=<1.000000nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)[O-])cn(C)c24)C3=O)cc(C)c1Cl

711.67

7.49958

97.35

8

50

0

8

0.1525

6bxh

2.445

2,018

EE7

A

603

ic50

=

10

nM

-8

BindingDB

IC50=10.0nM

O00255

Menin

Cc1c(C[N@H+]2CC[C@H](Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC[NH+]1CCN(C(=O)CF)CC1

658.77

2.2869

95.72

9

46

3

7

0.24025

6bxy

1.82

2,018

EEV

A

601

kd

=

10

nM

-8

BindingDB

IC50=7.5nM,Kd=10.0nM

O00255

Menin

Cc1c(C[N@H+]2CC[C@H](Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@@H]1CNC(=O)CO1

598.675

3.1053

109.3

7

42

3

8

0.301869

6by8

1.9

2,018

FNV

A

601

ic50

=

123

nM

-6.910095

BindingDB

IC50=123nM

O00255

Menin

Cc1c(C[N@H+]2CC[C@H](Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H]1CNC(=O)CO1

598.675

3.1053

109.3

7

42

3

8

0.301869

6bz2

1.67

2,018

7OA

B

201

ki

=

14

pM

-10.853872

MOAD

Ki=14.0pM

P03366,P03366

Protease,Protease

CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1[C@H]2CO[C@H]3OC[C@@H]1[C@H]3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1

706.834

4.5013

139.32

13

48

3

10

0.234601

6c0m

1.83

2,018

8LM

A

610

ic50

=

31.8

uM

-4.497573

MOAD

ic50=31.8uM

G8G134

Hemagglutinin-neuraminidase

CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C(n2cc(-c3ccccc3)nn2)[C@@H]1O

461.451

-2.5218

190.09

8

33

5

11

0.280316

6c0m

1.83

2,018

8LM

A

611

ic50

=

31.8

uM

-4.497573

MOAD

ic50=31.8uM

G8G134,G8G134

Hemagglutinin-neuraminidase,Hemagglutinin-neuraminidase

CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C(n2cc(-c3ccccc3)nn2)[C@@H]1O

461.451

-2.5218

190.09

8

33

5

11

0.280316

6c0m

1.83

2,018

8LM

B

610

ic50

=

31.8

uM

-4.497573

MOAD

ic50=31.8uM

G8G134

Hemagglutinin-neuraminidase

CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C(n2cc(-c3ccccc3)nn2)[C@@H]1O

461.451

-2.5218

190.09

8

33

5

11

0.280316

6c0n

2.001

2,018

K5C

A

601

ic50

=

4.3

nM

-8.366532

MOAD

ic50=4.3nM

P03366,P03366

Reverse transcriptase/ribonuclease H,Reverse transcriptase p51 subunit

Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(N[C@H]2CC[N@H+](Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12

575.74

3.94402

135.43

8

40

3

8

0.270871

6c0r

2.049

2,018

K5C

A

601

ic50

=

31

nM

-7.508638

MOAD

ic50=31.0nM

P03366,P03366

Reverse transcriptase/ribonuclease H,Reverse transcriptase p51 subunit

Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(N[C@H]2CC[N@H+](Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12

575.74

3.94402

135.43

8

40

3

8

0.270871

6c0s

2.35

2,018

EEJ

A

301

ki

=

89

nM

-7.05061

MOAD

Ki=89.0nM

P03951

Coagulation factor XI

COC(=O)Nc1ccc(-c2cc([C@H](C[C@H]3CCCN(C(C)=O)C3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2Cl)cc1

664.554

5.1237

157.12

9

46

2

10

0.231818

6c0t

1.98

2,018

EE4

A

701

ic50

=

43.1

nM

-7.365523

MOAD

ic50=43.1nM

Q13976

cGMP-dependent protein kinase 1

CCCOc1ccc(OC)c(F)c1C(=O)c1ccc(C(=O)N[C@@H]2C[NH2+]C[C@H]2NC(=O)c2ccc3[nH]ncc3c2)cc1

560.606

2.2044

139.02

10

41

4

6

0.219498

6c1s

2.31

2,018

EFV

A

1201

ki

=

0.004

uM

-8.39794

MOAD

Ki=0.004uM

P48736

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

COc1cc(-c2ccc3c(n2)CN(c2cnn(CC#N)c2)C3=O)cnc1OC

376.376

2.04128

106.16

5

28

0

8

0.670603

6c28

2.09

2,018

WCA

A

201

kd

=

68

uM

-4.167491

MOAD

Kd=68.0uM

Q6N8V9,Q6N8V9,Q6N8V9,Q6N8V9

Transcriptional regulator, MarR family,Transcriptional regulator, MarR family,Transcriptional regulator, MarR family,Transcriptional regulator, MarR family

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)NCCSC(=O)/C=C/c1ccc(O)cc1

909.654

-2.4443

395.18

21

59

6

24

0.036705

6c28

2.09

2,018

WCA

B

201

kd

=

68

uM

-4.167491

MOAD

Kd=68.0uM

Q6N8V9,Q6N8V9

Transcriptional regulator, MarR family,Transcriptional regulator, MarR family

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)NCCSC(=O)/C=C/c1ccc(O)cc1

909.654

-2.4443

395.18

21

59

6

24

0.036705

6c28

2.09

2,018

WCA

C

201

kd

=

68

uM

-4.167491

MOAD

Kd=68.0uM

Q6N8V9,Q6N8V9

Transcriptional regulator, MarR family,Transcriptional regulator, MarR family

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)NCCSC(=O)/C=C/c1ccc(O)cc1

909.654

-2.4443

395.18

21

59

6

24

0.036705

6c28

2.09

2,018

WCA

D

201

kd

=

68

uM

-4.167491

MOAD

Kd=68.0uM

Q6N8V9,Q6N8V9,Q6N8V9,Q6N8V9

Transcriptional regulator, MarR family,Transcriptional regulator, MarR family,Transcriptional regulator, MarR family,Transcriptional regulator, MarR family

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)NCCSC(=O)/C=C/c1ccc(O)cc1

909.654

-2.4443

395.18

21

59

6

24

0.036705

6c2i

1.95

2,018

EJ7

A

407

ic50

=

0.081

uM

-7.091515

MOAD

ic50=0.081uM

P56817

Beta-secretase 1

COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)[NH+]=C(N)O[C@@H]4C[C@@H]43)c2)cn1

372.38

-0.0942

113.33

4

27

3

6

0.691134

6c2r

1.96

2,019

EG7

A

404

ki

=

0.8

nM

-9.09691

MOAD

Ki=0.8nM

O14965

Aurora kinase A

Cc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)[O-])CC[N@@H+](Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1

489.954

2.33452

98.17

7

34

3

5

0.473007

6c3e

2.6

2,018

EJY

A

301

ki

=

63

nM

-7.200659

BindingDB

Ki=63nM

Q13546

Receptor-interacting serine/threonine-protein kinase 1

O=[N+]([O-])c1ccc2[nH]c(Cc3ccccc3)nc2c1

253.261

3.0619

71.82

3

19

1

3

0.575582

6c3e

2.6

2,018

EJY

B

301

ki

=

63

nM

-7.200659

BindingDB

Ki=63nM

Q13546

Receptor-interacting serine/threonine-protein kinase 1

O=[N+]([O-])c1ccc2[nH]c(Cc3ccccc3)nc2c1

253.261

3.0619

71.82

3

19

1

3

0.575582

6c3l

1.46092157578

2,019

EGP

A

201

kd

=

44

uM

-4.356547

MOAD

Kd=44.0uM

P41182,P41182

B-cell lymphoma 6 protein,B-cell lymphoma 6 protein

C[NH+]1CCN(Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1

574.775

1.8408

82

8

41

4

5

0.240716

6c3l

1.46092157578

2,019

EGP

B

201

kd

=

44

uM

-4.356547

MOAD

Kd=44.0uM

P41182,P41182

B-cell lymphoma 6 protein,B-cell lymphoma 6 protein

C[NH+]1CCN(Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1

574.775

1.8408

82

8

41

4

5

0.240716

6c3n

2.53170577659

2,019

EHY

A

201

kd

=

3,200,000

nM

-2.49485

BindingDB

Kd=3200000nM

P41182,P41182

B-cell lymphoma 6 protein,B-cell lymphoma 6 protein

S=C(NCCc1ccccc1)Nc1cccnc1

257.362

2.6107

36.95

4

18

2

0.825626

6c3n

2.53170577659

2,019

EHY

B

201

kd

=

3,200,000

nM

-2.49485

BindingDB

Kd=3200000nM

P41182,P41182

B-cell lymphoma 6 protein,B-cell lymphoma 6 protein

S=C(NCCc1ccccc1)Nc1cccnc1

257.362

2.6107

36.95

4

18

2

0.825626

6c4d

2.52

2,018

EJP

A

1100

ki

=

0.912011

nM

-9.04

BindingDB

IC50=1.3nM,Ki=0.912011nM

Q13546

Receptor-interacting serine/threonine-protein kinase 1

CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2cc(C#N)ccc21

461.909

2.87878

91.46

3

33

0

6

0.597749

6c4d

2.52

2,018

EJP

B

1100

ki

=

0.912011

nM

-9.04

BindingDB

IC50=1.3nM,Ki=0.912011nM

Q13546

Receptor-interacting serine/threonine-protein kinase 1

CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2cc(C#N)ccc21

461.909

2.87878

91.46

3

33

0

6

0.597749

6c4d

2.52

2,018

EJP

C

1100

ki

=

0.912011

nM

-9.04

BindingDB

IC50=1.3nM,Ki=0.912011nM

Q13546

Receptor-interacting serine/threonine-protein kinase 1

CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2cc(C#N)ccc21

461.909

2.87878

91.46

3

33

0

6

0.597749

6c4d

2.52

2,018

EJP

D

1100

ki

=

0.912011

nM

-9.04

BindingDB

IC50=1.3nM,Ki=0.912011nM

Q13546

Receptor-interacting serine/threonine-protein kinase 1

CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2cc(C#N)ccc21

461.909

2.87878

91.46

3

33

0

6

0.597749

6c4g

2.39

2,018

EQG

A

504

ic50

=

0.005

uM

-8.30103

MOAD

ic50=0.005uM

A5K302

Aspartic protease PM5

CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=[NH2+])NC(=O)OCc1ccccc1)C1CCCCC1)[C@@H](O)CC(=O)NCCc1ccccc1

710.897

0.9724

218.73

20

51

8

7

0.042444

6c56

2.8

2,018

VT0

B

401

ic50

=

82

nM

-7.086186

BindingDB

IC50=82nM

O95749

Geranylgeranyl pyrophosphate synthase

O=P([O-])([O-])C(Nc1nc(-c2ccccc2)nc2sccc12)P(=O)([O-])[O-]

397.245

-0.1188

164.19

5

25

1

10

0.577875

6c57

3.5

2,018

FV9

B

401

ic50

=

42

nM

-7.376751

BindingDB

IC50=42nM

O95749,O95749

Geranylgeranyl pyrophosphate synthase,Geranylgeranyl pyrophosphate synthase

O=C(Nc1cccc(-c2nc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])c3ccsc3n2)c1)c1ccc(F)cc1

534.358

1.2726

193.29

7

35

2

11

0.326202

6c5f

1.4

2,018

7L9

B

201

ki

=

33

uM

-4.481486

MOAD

Ki=33.0uM

P30046,P30046

D-dopachrome decarboxylase,D-dopachrome decarboxylase

O=C([O-])c1cccc(-c2cc(C(=O)[O-])ncc2C(=O)[O-])c1

284.203

-2.1609

133.28

4

21

0

7

0.623747

6c5q

2.404

2,018

EKS

A

501

ic50

=

220

nM

-6.657577

MOAD

ic50=220.0nM

P37231

Peroxisome proliferator-activated receptor gamma

Cc1c(C)n(Cc2cccc(OC(C)(C)C(=O)[O-])c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12

539.696

6.00224

83.39

8

40

1

5

0.297611

6c5q

2.404

2,018

EKS

A

502

ic50

=

220

nM

-6.657577

MOAD

ic50=220.0nM

P37231

Peroxisome proliferator-activated receptor gamma

Cc1c(C)n(Cc2cccc(OC(C)(C)C(=O)[O-])c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12

539.696

6.00224

83.39

8

40

1

5

0.297611

6c67

2.11

2,019

5ID

A

401

ki

=

210

nM

-6.677781

BindingDB

Ki=210nM,IC50=1200nM

P9WID5,P9WID5

Adenosine kinase,Adenosine kinase

Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

392.153

-0.7704

126.65

2

20

4

8

0.494695

6c67

2.11

2,019

5ID

A

402

ki

=

210

nM

-6.677781

BindingDB

Ki=210nM,IC50=1200nM

P9WID5,P9WID5

Adenosine kinase,Adenosine kinase

Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

392.153

-0.7704

126.65

2

20

4

8

0.494695

6c67

2.11

2,019

5ID

B

401

ki

=

210

nM

-6.677781

BindingDB

Ki=210nM,IC50=1200nM

P9WID5,P9WID5

Adenosine kinase,Adenosine kinase

Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

392.153

-0.7704

126.65

2

20

4

8

0.494695

6c67

2.11

2,019

5ID

B

402

ki

=

210

nM

-6.677781

BindingDB

Ki=210nM,IC50=1200nM

P9WID5,P9WID5

Adenosine kinase,Adenosine kinase

Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

392.153

-0.7704

126.65

2

20

4

8

0.494695

6c6o

2.3

2,018

ENG

A

803

ic50

=

0.005

uM

-8.30103

MOAD

ic50=0.005uM

P9WK17

Malate synthase G

O=C([O-])C(O)=CC(=O)c1ccc(O)cc1Br

286.057

0.5292

97.66

3

16

2

5

0.479586

6c6p

2.5

2,019

EMV

A

604

ic50

=

20

nM

-7.69897

BindingDB

IC50=20nM

Q14534

Squalene monooxygenase

CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1

450.693

6.0661

13.67

9

31

1

3

0.390916

6c6p

2.5

2,019

EMV

B

605

ic50

=

20

nM

-7.69897

BindingDB

IC50=20nM

Q14534

Squalene monooxygenase

CC[N@@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1

450.693

6.0661

13.67

9

31

1

3

0.390916

6c7b

2.133

2,018

ENY

A

801

ic50

=

1.5

uM

-5.823909

MOAD

ic50=1.5uM

P9WK17

Malate synthase G

COc1ccc2cc(C(=O)C=C(O)C(=O)[O-])ccc2c1

271.248

1.2229

86.66

4

20

1

5

0.513046

6c7d

1.79

2,018

EOJ

A

2001

ic50

=

0.17

nM

-9.769551

MOAD

ic50=0.17nM

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

Cc1nc2ccc(C(=O)N[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)cc2n2c(-c3ccccc3Cl)nnc12

471.992

5.60492

72.18

3

34

1

5

0.421511

6c7d

1.79

2,018

EOJ

B

2001

ic50

=

0.17

nM

-9.769551

MOAD

ic50=0.17nM

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

Cc1nc2ccc(C(=O)N[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)cc2n2c(-c3ccccc3Cl)nnc12

471.992

5.60492

72.18

3

34

1

5

0.421511

6c7d

1.79

2,018

EOJ

C

2001

ic50

=

0.17

nM

-9.769551

MOAD

ic50=0.17nM

O00408,O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase

Cc1nc2ccc(C(=O)N[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)cc2n2c(-c3ccccc3Cl)nnc12

471.992

5.60492

72.18

3

34

1

5

0.421511

6c7d

1.79

2,018

EOJ

D

2001

ic50

=

0.17

nM

-9.769551

MOAD

ic50=0.17nM

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

Cc1nc2ccc(C(=O)N[C@]34C[C@H]5C[C@H](C[C@H](C5)C3)C4)cc2n2c(-c3ccccc3Cl)nnc12

471.992

5.60492

72.18

3

34

1

5

0.421511

6c7e

1.43

2,018

EOG

A

1001

ic50

=

0.24

nM

-9.619789

MOAD

ic50=0.24nM

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

CNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1

351.797

3.26592

72.18

2

25

1

5

0.601315

6c7e

1.43

2,018

EOG

B

1001

ic50

=

0.24

nM

-9.619789

MOAD

ic50=0.24nM

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

CNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1

351.797

3.26592

72.18

2

25

1

5

0.601315

6c7e

1.43

2,018

EOG

C

1001

ic50

=

0.24

nM

-9.619789

MOAD

ic50=0.24nM

O00408,O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase

CNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1

351.797

3.26592

72.18

2

25

1

5

0.601315

6c7e

1.43

2,018

EOG

D

1001

ic50

=

0.24

nM

-9.619789

MOAD

ic50=0.24nM

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

CNC(=O)c1ccc2nc(C)c3nnc(-c4ccccc4Cl)n3c2c1

351.797

3.26592

72.18

2

25

1

5

0.601315

6c7f

1.82

2,018

EOS

A

1001

ic50

=

0

M

-8

MOAD

ic50=1e-08M

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

CNC(=O)c1ccc2nc(C)c3nnc(-c4cc(OCC(C)C)ccc4Cl)n3c2c1

423.904

4.30072

81.41

5

30

1

6

0.517163

6c7f

1.82

2,018

EOS

B

1001

ic50

=

0

M

-8

MOAD

ic50=1e-08M

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

CNC(=O)c1ccc2nc(C)c3nnc(-c4cc(OCC(C)C)ccc4Cl)n3c2c1

423.904

4.30072

81.41

5

30

1

6

0.517163

6c7f

1.82

2,018

EOS

C

1001

ic50

=

0

M

-8

MOAD

ic50=1e-08M

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

CNC(=O)c1ccc2nc(C)c3nnc(-c4cc(OCC(C)C)ccc4Cl)n3c2c1

423.904

4.30072

81.41

5

30

1

6

0.517163

6c7i

1.713

2,018

EP7

A

1001

ic50

=

0.38

nM

-9.420216

MOAD

ic50=0.38nM

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

COc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(C(=O)NCC(C)C)cc4n23)c1

423.904

4.30072

81.41

5

30

1

6

0.517163

6c7i

1.713

2,018

EP7

B

1001

ic50

=

0.38

nM

-9.420216

MOAD

ic50=0.38nM

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

COc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(C(=O)NCC(C)C)cc4n23)c1

423.904

4.30072

81.41

5

30

1

6

0.517163

6c7i

1.713

2,018

EP7

C

1001

ic50

=

0.38

nM

-9.420216

MOAD

ic50=0.38nM

O00408,O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase,cGMP-dependent 3',5'-cyclic phosphodiesterase

COc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(C(=O)NCC(C)C)cc4n23)c1

423.904

4.30072

81.41

5

30

1

6

0.517163

6c7i

1.713

2,018

EP7

D

1001

ic50

=

0.38

nM

-9.420216

MOAD

ic50=0.38nM

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

COc1ccc(Cl)c(-c2nnc3c(C)nc4ccc(C(=O)NCC(C)C)cc4n23)c1

423.904

4.30072

81.41

5

30

1

6

0.517163

6c7j

1.85

2,018

EPV

A

1001

ic50

=

1.32

nM

-8.879426

MOAD

ic50=1.32nM

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

Cc1nc2ccc(C(=O)NCC(C)C)cc2n2c(-c3cc(OC(C)(C)C)ccc3Cl)nnc12

465.985

5.46942

81.41

5

33

1

6

0.422331

6c7j

1.85

2,018

EPV

B

1001

ic50

=

1.32

nM

-8.879426

MOAD

ic50=1.32nM

O00408

cGMP-dependent 3',5'-cyclic phosphodiesterase

Cc1nc2ccc(C(=O)NCC(C)C)cc2n2c(-c3cc(OC(C)(C)C)ccc3Cl)nnc12

465.985

5.46942

81.41

5

33

1

6

0.422331