StructureCloud/HiQBind · Datasets at Hugging Face

6try

2.9

2,021

NW8

B

802

ki

=

8,700

nM

-5.060481

BindingDB

IC50=5500nM,Ki=8700nM

P47895,P47895

Aldehyde dehydrogenase family 1 member A3,Aldehyde dehydrogenase family 1 member A3

Clc1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1

304.78

5.3217

17.3

2

22

0

2

0.489584

6ts4

1.17

2,020

J7B

A

310

ic50

=

2.8

uM

-5.552842

MOAD

ic50=2.8uM

P03951

Coagulation factor XI

[NH3+]Cc1cccc(-c2cccc(C(=O)Nc3ccccc3CC(=O)[O-])c2)c1

360.413

1.6402

96.87

6

27

2

3

0.699218

6ts5

1.29

2,020

NW2

A

301

ic50

=

0.003

uM

-8.522879

MOAD

ic50=0.003uM

P03951

Coagulation factor XI

COc1cccc(C(=O)[O-])c1OCCc1cc(-c2ccc3c(c2)[C@H]([NH3+])CO3)cc(C(C)C)c1

447.531

3.146

95.46

8

33

1

5

0.572385

6ts6

1.33

2,020

NW5

A

307

ic50

=

0.004

uM

-8.39794

MOAD

ic50=0.004uM

P03951

Coagulation factor XI

CC(C)(C#N)c1cc(COc2ccccc2CC(=O)[O-])cc(-c2ccc3c(c2)[C@H]([NH3+])CO3)c1

442.515

2.70158

110.02

7

33

1

5

0.604936

6ts7

2.63

2,020

NWE

A

301

ic50

=

400

nM

-6.39794

BindingDB

IC50=400nM

P03951

Coagulation factor XI

O=C([O-])Cc1ccccc1OCc1cccc(-c2ccc3c(c2)C[NH2+]CC3)c1

373.452

1.8445

65.97

6

28

1

3

0.717091

6tsg

2.98

2,020

T4A

A

501

kd

=

110

nM

-6.958607

BindingDB

Kd=110nM,EC50=100nM

P37231

Peroxisome proliferator-activated receptor gamma

O=C([O-])Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1

746.822

3.8953

69.59

4

22

1

4

0.483023

6tt4

1.8

2,020

FT8

A

709

ki

=

0.015

nM

-10.823909

BindingDB

Ki=0.015000nM,IC50=0.100000nM

P12821

Angiotensin-converting enzyme

O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)[O-])N2C1=O)[C@@H](S)Cc1ccccc1

407.537

0.6063

89.54

5

27

2

6

0.698268

6tt4

1.8

2,020

FT8

B

711

ki

=

0.015

nM

-10.823909

BindingDB

Ki=0.015000nM,IC50=0.100000nM

P12821

Angiotensin-converting enzyme

O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)[O-])N2C1=O)[C@@H](S)Cc1ccccc1

407.537

0.6063

89.54

5

27

2

6

0.698268

6ttp

2.0

2,020

ADN

A

601

ic50

=

495

uM

-3.305395

MOAD

ic50=495.0uM

Q86U44

N6-adenosine-methyltransferase catalytic subunit

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

267.245

-1.98

139.54

2

19

4

9

0.49052

6tuz

1.24

2,020

TEP

A

531

kd

=

6.8

mM

-2.167491

MOAD

Kd=6.8mM

Q6P988

Palmitoleoyl-protein carboxylesterase NOTUM

Cn1c(=O)c2[nH]cnc2n(C)c1=O

180.167

-1.0397

72.68

0

13

1

5

0.562472

6tvg

1.48

2,020

AP2

A

603

ki

=

88.4

nM

-7.053548

MOAD

Ki=88.4nM

P21589

5'-nucleotidase, ecto (CD73), isoform CRA_a

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

422.207

-3.5311

231.86

6

27

3

14

0.383353

6tvx

2.6

2,020

NYW

A

603

ki

=

36

nM

-7.443697

BindingDB

Ki=36nM

P21589

5'-nucleotidase

Nc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1

437.222

-3.9489

257.88

6

28

4

15

0.314487

6tw0

2.5

2,020

NYZ

A

603

ki

=

38.8

nM

-7.411168

MOAD

Ki=38.8nM

P21589

5'-nucleotidase

Nc1nc(=O)[nH]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O

438.206

-4.2378

251.83

6

28

4

14

0.312206

6twa

2.0

2,020

O02

A

603

ki

=

15.5

nM

-7.809668

MOAD

Ki=15.5nM

P21589

5'-nucleotidase

NNc1nc(N)c2ncn([C@@H]3O[C@H](CO[P@@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2n1

452.237

-4.2455

269.91

7

29

5

16

0.151108

6twf

2.5

2,020

O05

A

604

ki

=

184

nM

-6.735182

MOAD

Ki=184.0nM

P21589

5'-nucleotidase

Nc1nc(N2CC[NH2+]CC2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O

507.337

-5.1477

251.71

7

33

4

15

0.255795

6tx4

1.06

2,020

HRZ

A

204

kd

=

1.3

nM

-8.886057

MOAD

Kd=1.3nM

Q13451

Peptidyl-prolyl cis-trans isomerase FKBP5

O=c1cccc[nH]1

95.101

0.3749

32.86

0

7

1

0.495943

6tx5

1.08

2,020

4MZ

A

203

kd

=

2.9

nM

-8.537602

MOAD

Kd=2.9nM

Q13451

Peptidyl-prolyl cis-trans isomerase FKBP5

Cc1c[nH]cn1

82.106

0.71812

28.68

0

6

1

0.490447

6tx7

1.13

2,020

V1L

A

204

kd

=

2.7

nM

-8.568636

MOAD

Kd=2.7nM

Q13451

Peptidyl-prolyl cis-trans isomerase FKBP5

O=C1CCCCN1

99.133

0.2865

29.1

0

7

1

0.464246

6txv

1.6

2,020

TCW

A

201

kd

=

3.1

uM

-5.508638

MOAD

Kd=3.1uM

P02766,P02766

Transthyretin,Transthyretin

Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1

273.244

2.54542

100.67

3

20

2

5

0.387105

6txv

1.6

2,020

TCW

B

201

kd

=

3.1

uM

-5.508638

MOAD

Kd=3.1uM

P02766,P02766

Transthyretin,Transthyretin

Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1

273.244

2.54542

100.67

3

20

2

5

0.387105

6txw

1.153

2,020

TCW

A

201

kd

=

0.11

uM

-6.958607

MOAD

Kd=0.11uM

P02766,P02766

Transthyretin,Transthyretin

Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1

273.244

2.54542

100.67

3

20

2

5

0.387105

6txw

1.153

2,020

TCW

B

201

kd

=

0.11

uM

-6.958607

MOAD

Kd=0.11uM

P02766,P02766

Transthyretin,Transthyretin

Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1

273.244

2.54542

100.67

3

20

2

5

0.387105

6ty5

2.793

2,020

O0W

B

1101

ic50

=

400

nM

-6.39794

BindingDB

IC50=400nM

Q9NR97,Q9NR97

Toll-like receptor 8,Toll-like receptor 8

Cc1cc(-c2cn(C)c(=O)c3ccoc23)cc2cn(C3CC[NH2+]CC3)nc12

363.441

2.35492

69.57

2

27

1

5

0.59434

6ty5

2.793

2,020

O0W

B

1121

ic50

=

400

nM

-6.39794

BindingDB

IC50=400nM

Q9NR97,Q9NR97

Toll-like receptor 8,Toll-like receptor 8

Cc1cc(-c2cn(C)c(=O)c3ccoc23)cc2cn(C3CC[NH2+]CC3)nc12

363.441

2.35492

69.57

2

27

1

5

0.59434

6tym

1.422

2,020

08A

A

703

kd

=

13.5

nM

-7.869666

MOAD

Kd=13.5nM

Q14145

Kelch-like ECH-associated protein 1

CCn1nnc2c(C)c([C@@H](CC(=O)[O-])c3cc(C)c4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21

481.576

3.53844

91.15

6

36

0

6

0.420164

6typ

2.5

2,020

PKG

A

802

kd

=

2.7

nM

-8.568636

MOAD

Kd=2.7nM

Q14145

Kelch-like ECH-associated protein 1

CCn1nnc2c(C)c([C@@H](CC(=O)[O-])c3ccc4c(c3)CN(C(=O)c3ccccc3)CC4)ccc21

467.549

3.23002

91.15

6

35

0

6

0.434249

6u2h

2.5

2,019

29L

C

801

ki

=

0.13

nM

-9.886057

BindingDB

IC50=0.170000nM,Ki=0.130000nM

P63104,P15056

14-3-3 protein zeta/delta,Serine/threonine-protein kinase B-raf

OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1

334.379

2.7289

83.53

4

25

2

6

0.56751

6u2h

2.5

2,019

29L

D

801

ki

=

0.13

nM

-9.886057

BindingDB

IC50=0.170000nM,Ki=0.130000nM

P15056

Serine/threonine-protein kinase B-raf

OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1

334.379

2.7289

83.53

4

25

2

6

0.56751

6u34

2.4

2,020

PQV

A

603

ki

=

157

uM

-3.8041

MOAD

Ki=157.0uM

P22303

Acetylcholinesterase

O=C(C=NO)NCC[NH+]1CCCCCC1

214.289

-0.9785

66.13

4

15

3

0.319858

6u34

2.4

2,020

PQV

B

604

ki

=

157

uM

-3.8041

MOAD

Ki=157.0uM

P22303

Acetylcholinesterase

O=C(C=NO)NCC[NH+]1CCCCCC1

214.289

-0.9785

66.13

4

15

3

0.319858

6u3k

1.8

2,020

PQS

A

503

kd

=

1

uM

-6

MOAD

Kd=1.0uM

Q2IU02

Cytochrome P450

O=C([O-])c1ccc(-c2ccccn2)cc1

198.201

1.1121

53.02

2

15

0

3

0.725933

6u4j

2.11

2,020

PWV

A

503

ic50

=

0.0212

uM

-7.673664

MOAD

ic50=0.0212uM

O75874,O75874

Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic

C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O

354.797

2.92498

90.68

3

25

2

5

0.756184

6u4j

2.11

2,020

PWV

B

504

ic50

=

0.0212

uM

-7.673664

MOAD

ic50=0.0212uM

O75874,O75874

Isocitrate dehydrogenase [NADP] cytoplasmic,Isocitrate dehydrogenase [NADP] cytoplasmic

C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O

354.797

2.92498

90.68

3

25

2

5

0.756184

6u5y

1.532

2,019

Q0M

A

401

kd

=

0.069

uM

-7.161151

MOAD

Kd=0.069uM

P61964

WD repeat-containing protein 5

CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O

514.785

3.61938

139.52

5

30

4

6

0.449418

6u5y

1.532

2,019

Q0M

B

401

kd

=

0.069

uM

-7.161151

MOAD

Kd=0.069uM

P61964

WD repeat-containing protein 5

CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O

514.785

3.61938

139.52

5

30

4

6

0.449418

6u63

2.75

2,020

Q0D

A

401

ki

=

220

nM

-6.657577

BindingDB

Ki=220nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

O=C([O-])c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc2ccccc2c1

462.572

4.3389

86.3

8

32

1

5

0.393825

6u63

2.75

2,020

Q0D

B

401

ki

=

220

nM

-6.657577

BindingDB

Ki=220nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

O=C([O-])c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc2ccccc2c1

462.572

4.3389

86.3

8

32

1

5

0.393825

6u63

2.75

2,020

Q0D

C

500

ki

=

220

nM

-6.657577

BindingDB

Ki=220nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

O=C([O-])c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc2ccccc2c1

462.572

4.3389

86.3

8

32

1

5

0.393825

6u63

2.75

2,020

Q0D

D

500

ki

=

220

nM

-6.657577

BindingDB

Ki=220nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

O=C([O-])c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccc2ccccc2c1

462.572

4.3389

86.3

8

32

1

5

0.393825

6u64

2.55

2,020

Q0G

A

401

ki

=

570

nM

-6.244125

BindingDB

Ki=570nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

O=C([O-])c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(c2ccccc2)CC1

496.634

2.8638

92.78

9

34

1

6

0.458193

6u65

2.09

2,020

Q0A

A

401

ki

=

0.77

uM

-6.113509

MOAD

Ki=0.77uM

Q07820,Q07820

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

O=C([O-])c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1

529.659

1.5814

93.98

10

36

2

5

0.389265

6u65

2.09

2,020

Q0A

B

401

ki

=

0.77

uM

-6.113509

MOAD

Ki=0.77uM

Q07820,Q07820

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

O=C([O-])c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1

529.659

1.5814

93.98

10

36

2

5

0.389265

6u65

2.09

2,020

Q0A

C

401

ki

=

0.77

uM

-6.113509

MOAD

Ki=0.77uM

Q07820,Q07820

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

O=C([O-])c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1

529.659

1.5814

93.98

10

36

2

5

0.389265

6u65

2.09

2,020

Q0A

D

401

ki

=

0.77

uM

-6.113509

MOAD

Ki=0.77uM

Q07820,Q07820

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

O=C([O-])c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CC[NH+](Cc2ccc(F)cc2)CC1

529.659

1.5814

93.98

10

36

2

5

0.389265

6u6f

2.9

2,020

PZY

A

401

kd

=

670

nM

-6.173925

BindingDB

Ki=94nM,Kd=670nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

CC(C)(C)c1ccc(C[NH+]2CCN(S(=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(=O)[O-])CC2)cc1

567.777

2.7398

93.98

10

39

2

5

0.36774

6u6f

2.9

2,020

PZY

B

401

kd

=

670

nM

-6.173925

BindingDB

Ki=94nM,Kd=670nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

CC(C)(C)c1ccc(C[NH+]2CCN(S(=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(=O)[O-])CC2)cc1

567.777

2.7398

93.98

10

39

2

5

0.36774

6u6f

2.9

2,020

PZY

C

401

kd

=

670

nM

-6.173925

BindingDB

Ki=94nM,Kd=670nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

CC(C)(C)c1ccc(C[NH+]2CCN(S(=O)(=O)Nc3ccc(SCCc4ccccc4)cc3C(=O)[O-])CC2)cc1

567.777

2.7398

93.98

10

39

2

5

0.36774

6u6w

1.2

2,019

Q0Y

A

401

kd

=

4.71

uM

-5.326979

MOAD

Kd=4.71uM

P61964,P61964

WD repeat-containing protein 5,WD repeat-containing protein 5

COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1O

392.658

3.6175

75.63

4

21

2

4

0.779352

6u6w

1.2

2,019

Q0Y

B

401

kd

=

4.71

uM

-5.326979

MOAD

Kd=4.71uM

P61964

WD repeat-containing protein 5

COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)ccc1O

392.658

3.6175

75.63

4

21

2

4

0.779352

6u7c

2.44

2,020

Q1Y

A

701

ic50

=

0.018

uM

-7.744727

MOAD

ic50=0.018uM

P25098

Beta-adrenergic receptor kinase 1

O=C(NCc1[nH]nc2ccccc12)c1cc([C@@H]2CC[NH2+]C[C@H]2COc2ccc3c(c2)OCO3)ccc1F

503.554

3.1066

102.08

7

37

3

5

0.359828

6u80

1.55

2,019

Q1J

A

401

kd

=

37

uM

-4.431798

MOAD

Kd=37.0uM

P61964,P61964

WD repeat-containing protein 5,WD repeat-containing protein 5

COc1ccc(Br)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1O

434.311

4.6311

75.63

5

26

2

4

0.574532

6u80

1.55

2,019

Q1J

B

401

kd

=

37

uM

-4.431798

MOAD

Kd=37.0uM

P61964

WD repeat-containing protein 5

COc1ccc(Br)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1O

434.311

4.6311

75.63

5

26

2

4

0.574532

6u8b

1.261

2,019

Q1M

A

401

kd

=

0.431

uM

-6.365523

MOAD

Kd=0.431uM

P61964

WD repeat-containing protein 5

COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)cc(C(=O)[O-])c1O

435.659

1.981

115.76

5

24

2

6

0.693907

6u8b

1.261

2,019

Q1M

B

401

kd

=

0.431

uM

-6.365523

MOAD

Kd=0.431uM

P61964,P61964

WD repeat-containing protein 5,WD repeat-containing protein 5

COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)cc(C(=O)[O-])c1O

435.659

1.981

115.76

5

24

2

6

0.693907

6u8l

1.57

2,019

Q1P

A

401

kd

=

122

nM

-6.91364

BindingDB

Kd=122nM

P61964

WD repeat-containing protein 5

O=C([O-])c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F

445.242

2.0411

126.76

5

26

3

6

0.605079

6u8l

1.57

2,019

Q1P

B

401

kd

=

122

nM

-6.91364

BindingDB

Kd=122nM

P61964

WD repeat-containing protein 5

O=C([O-])c1c(O)c(NS(=O)(=O)c2cc(Br)ccc2O)cc(C2CC2)c1F

445.242

2.0411

126.76

5

26

3

6

0.605079

6u8o

1.6

2,019

Q1G

A

401

kd

=

0.289

uM

-6.539102

MOAD

Kd=0.289uM

P61964

WD repeat-containing protein 5

N#CC1(c2ccc(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1

423.288

3.60638

110.42

4

25

3

5

0.651188

6u98

1.5

2,020

Q2D

A

301

ki

=

378

nM

-6.422508

MOAD

Ki=378.0nM

P07900

Heat shock protein HSP 90-alpha

Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2C[C@@H]1CCC[N@H+](Cc2cccc(S(=O)(=O)F)c2)C1

683.549

3.0463

126.66

7

39

2

10

0.22347

6u9a

1.65

2,020

Q2A

A

301

ki

=

164

nM

-6.785156

MOAD

Ki=164.0nM

P07900

Heat shock protein HSP 90-alpha

Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2C[C@H]1CCC[N@@H+](Cc2cccc(S(=O)(=O)F)c2)C1

683.549

3.0463

126.66

7

39

2

10

0.22347

6u9d

3.194

2,020

60G

A

704

ki

=

4.4

nM

-8.356547

BindingDB

Ki=4.4nM

P07342,P07342

Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial

COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

410.408

0.9319

145.81

7

28

2

9

0.63643

6u9d

3.194

2,020

60G

B

704

ki

=

4.4

nM

-8.356547

BindingDB

Ki=4.4nM

P07342,P07342

Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial

COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

410.408

0.9319

145.81

7

28

2

9

0.63643

6u9d

3.194

2,020

60G

E

704

ki

=

4.4

nM

-8.356547

BindingDB

Ki=4.4nM

P07342,P07342

Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial

COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

410.408

0.9319

145.81

7

28

2

9

0.63643

6u9d

3.194

2,020

60G

F

704

ki

=

4.4

nM

-8.356547

BindingDB

Ki=4.4nM

P07342,P07342

Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial

COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

410.408

0.9319

145.81

7

28

2

9

0.63643

6u9d

3.194

2,020

60G

I

704

ki

=

4.4

nM

-8.356547

BindingDB

Ki=4.4nM

P07342,P07342

Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial

COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

410.408

0.9319

145.81

7

28

2

9

0.63643

6u9d

3.194

2,020

60G

J

704

ki

=

4.4

nM

-8.356547

BindingDB

Ki=4.4nM

P07342,P07342

Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial

COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

410.408

0.9319

145.81

7

28

2

9

0.63643

6u9d

3.194

2,020

60G

N

705

ki

=

4.4

nM

-8.356547

BindingDB

Ki=4.4nM

P07342,P07342

Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial

COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

410.408

0.9319

145.81

7

28

2

9

0.63643

6u9d

3.194

2,020

60G

N

704

ki

=

4.4

nM

-8.356547

BindingDB

Ki=4.4nM

P07342,P07342

Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial

COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

410.408

0.9319

145.81

7

28

2

9

0.63643

6u9d

3.194

2,020

60G

Q

704

ki

=

4.4

nM

-8.356547

BindingDB

Ki=4.4nM

P07342,P07342

Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial

COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

410.408

0.9319

145.81

7

28

2

9

0.63643

6u9d

3.194

2,020

60G

R

702

ki

=

4.4

nM

-8.356547

BindingDB

Ki=4.4nM

P07342,P07342

Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial

COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

410.408

0.9319

145.81

7

28

2

9

0.63643

6u9d

3.194

2,020

60G

U

704

ki

=

4.4

nM

-8.356547

BindingDB

Ki=4.4nM

P07342,P07342

Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial

COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

410.408

0.9319

145.81

7

28

2

9

0.63643

6u9d

3.194

2,020

60G

V

704

ki

=

4.4

nM

-8.356547

BindingDB

Ki=4.4nM

P07342,P07342

Acetolactate synthase catalytic subunit, mitochondrial,Acetolactate synthase catalytic subunit, mitochondrial

COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1

410.408

0.9319

145.81

7

28

2

9

0.63643

6u9k

2.0

2,020

Q2V

A

4002

ic50

=

138.4

nM

-6.858864

MOAD

ic50=138.4nM

Q03164,Q03164

Histone-lysine N-methyltransferase,Histone-lysine N-methyltransferase

Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2C[N@@H+](CCC(c3ccccc3)c3ccccc3)C2)[C@@H](O)[C@H]1O

632.766

-3.6

195.96

14

46

6

10

0.08141

6u9k

2.0

2,020

Q2V

B

4003

ic50

=

138.4

nM

-6.858864

MOAD

ic50=138.4nM

Q03164

Histone-lysine N-methyltransferase

Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2C[N@@H+](CCC(c3ccccc3)c3ccccc3)C2)[C@@H](O)[C@H]1O

632.766

-3.6

195.96

14

46

6

10

0.08141

6u9m

2.05

2,020

Q2M

A

4002

ic50

=

66.5

nM

-7.177178

MOAD

ic50=66.5nM

Q03164,Q03164

Histone-lysine N-methyltransferase,Histone-lysine N-methyltransferase

Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2C[N@@H+](Cc3cccs3)C2)[C@@H](O)[C@H]1O

534.643

-5.5605

195.96

11

37

6

11

0.138968

6u9m

2.05

2,020

Q2M

B

4003

ic50

=

66.5

nM

-7.177178

MOAD

ic50=66.5nM

Q03164

Histone-lysine N-methyltransferase

Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2C[N@@H+](Cc3cccs3)C2)[C@@H](O)[C@H]1O

534.643

-5.5605

195.96

11

37

6

11

0.138968

6u9n

1.95

2,020

Q34

A

4001

ic50

=

55.6

nM

-7.254925

MOAD

ic50=55.6nM

Q03164,Q03164

Histone-lysine N-methyltransferase,Histone-lysine N-methyltransferase

Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2C[N@H+](Cc3ccc(Cl)cc3)C2)[C@@H](O)[C@H]1O

563.059

-4.9686

195.96

11

39

6

10

0.132532

6u9n

1.95

2,020

Q34

B

4001

ic50

=

55.6

nM

-7.254925

MOAD

ic50=55.6nM

Q03164

Histone-lysine N-methyltransferase

Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2C[N@H+](Cc3ccc(Cl)cc3)C2)[C@@H](O)[C@H]1O

563.059

-4.9686

195.96

11

39

6

10

0.132532

6u9r

2.1

2,020

Q2P

A

4002

ic50

=

99.5

nM

-7.002177

MOAD

ic50=99.5nM

Q03164,Q03164

Histone-lysine N-methyltransferase,Histone-lysine N-methyltransferase

Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2C[N@@H+](Cc3cccc(Cl)c3)C2)[C@@H](O)[C@H]1O

563.059

-4.9686

195.96

11

39

6

10

0.132532

6u9r

2.1

2,020

Q2P

B

4002

ic50

=

99.5

nM

-7.002177

MOAD

ic50=99.5nM

Q03164

Histone-lysine N-methyltransferase

Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[N@H+](CC[C@H]([NH3+])C(=O)[O-])C[C@H]2C[N@@H+](Cc3cccc(Cl)c3)C2)[C@@H](O)[C@H]1O

563.059

-4.9686

195.96

11

39

6

10

0.132532

6ubw

2.0

2,020

84S

A

1401

ic50

<

1

nM

-9

MOAD

ic50<1.0nM

P08581

Hepatocyte growth factor receptor

Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5nc(NC(=O)C6CC6)cn5n4)n3c2)cn1

449.425

2.6611

107.3

5

33

1

9

0.44214

6ucg

2.87

2,020

Q3Y

A

601

ic50

=

29

nM

-7.537602

BindingDB

IC50=29.0nM

P51449

Nuclear receptor ROR-gamma

O=C([O-])[C@@H]1CCN(c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3cccc(F)c23)C[C@H]1O

456.881

2.3318

98.49

4

32

1

7

0.646666

6ucs

1.85

2,020

Q41

A

401

ki

<

0.02

nM

-10.69897

MOAD

Ki<0.02nM

P61964

WD repeat-containing protein 5

COc1cc(CN2CCc3c(cc(C[n+]4ccn(C)c4N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1

515.609

4.27332

73.6

7

38

1

5

0.373258

6ucs

1.85

2,020

Q41

B

401

ki

<

0.02

nM

-10.69897

MOAD

Ki<0.02nM

P61964

WD repeat-containing protein 5

COc1cc(CN2CCc3c(cc(C[n+]4ccn(C)c4N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1

515.609

4.27332

73.6

7

38

1

5

0.373258

6ud2

1.7

2,019

Q4D

A

401

ic50

=

0.3

nM

-9.522879

MOAD

ic50=0.3nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

CN1CC/C=C/[C@H](OCC[NH+]2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O

821.408

2.6769

133.16

7

56

3

8

0.363971

6udi

1.94

2,019

Q4S

A

401

ic50

=

0.3

nM

-9.522879

MOAD

ic50=0.3nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3

715.313

3.7729

128.72

4

49

2

8

0.458656

6udt

1.5

2,019

Q4V

A

401

ic50

=

0.6

nM

-9.221849

MOAD

ic50=0.6nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)[O-])CC1=O

594.128

2.9461

113.37

1

42

2

7

0.488902

6udu

1.75

2,019

Q4Y

A

401

ic50

=

1.7

nM

-8.769551

MOAD

ic50=1.7nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

CN1C/C=C/CCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)[O-])CC1=O

538.064

3.3392

93.14

1

38

1

6

0.560876

6udv

1.35

2,019

Q51

A

401

ki

=

0.051

nM

-10.29243

MOAD

Ki=0.051nM

Q07820

Induced myeloid leukemia cell differentiation protein Mcl-1

C[C@@H]1[C@@H](C)C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O

599.193

5.2443

95.94

0

41

2

6

0.402574

6udx

1.7

2,019

Q57

A

401

ic50

=

10

nM

-8

MOAD

ic50=10.0nM

Q07820,Q07820

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

O=C([O-])[C@H](O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2

440.947

3.3965

72.83

4

31

1

5

0.788403

6udx

1.7

2,019

Q57

B

401

ic50

=

10

nM

-8

MOAD

ic50=10.0nM

Q07820,Q07820

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

O=C([O-])[C@H](O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2

440.947

3.3965

72.83

4

31

1

5

0.788403

6udy

1.7

2,019

Q54

A

401

ic50

=

27

nM

-7.568636

MOAD

ic50=27.0nM

Q07820,Q07820

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

O=C([O-])c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2

410.921

3.9767

52.6

3

29

0

4

0.767629

6udy

1.7

2,019

Q54

B

401

ic50

=

27

nM

-7.568636

MOAD

ic50=27.0nM

Q07820,Q07820

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

O=C([O-])c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2

410.921

3.9767

52.6

3

29

0

4

0.767629

6ue3

1.56

2,020

9H4

A

1201

ki

=

52

nM

-7.283997

MOAD

Ki=52.0nM

null

COc1ccc2nc(C)c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc2c1

754.907

3.58212

195.22

7

53

3

11

0.349894

6ueg

2.0

2,019

Q5G

A

302

kd

=

19.5

uM

-4.709965

MOAD

Kd=19.5uM

A6V1E4,A6V1E4

Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase,Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase

NC(=O)[C@H]1CN(C(=O)CSCCC(=O)[O-])c2ccccc2O1

323.35

-0.8609

112.76

6

22

1

6

0.681625

6ueg

2.0

2,019

Q5G

A

301

kd

=

19.5

uM

-4.709965

MOAD

Kd=19.5uM

A6V1E4,A6V1E4

Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase,Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase

NC(=O)[C@H]1CN(C(=O)CSCCC(=O)[O-])c2ccccc2O1

323.35

-0.8609

112.76

6

22

1

6

0.681625

6ueg

2.0

2,019

Q5G

C

301

kd

=

19.5

uM

-4.709965

MOAD

Kd=19.5uM

A6V1E4,A6V1E4

Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase,Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase

NC(=O)[C@H]1CN(C(=O)CSCCC(=O)[O-])c2ccccc2O1

323.35

-0.8609

112.76

6

22

1

6

0.681625

6ueg

2.0

2,019

Q5G

D

301

kd

=

19.5

uM

-4.709965

MOAD

Kd=19.5uM

A6V1E4,A6V1E4,A6V1E4

Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase,Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase,Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase

NC(=O)[C@H]1CN(C(=O)CSCCC(=O)[O-])c2ccccc2O1

323.35

-0.8609

112.76

6

22

1

6

0.681625

6ueg

2.0

2,019

Q5G

E

301

kd

=

19.5

uM

-4.709965

MOAD

Kd=19.5uM

A6V1E4,A6V1E4

Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase,Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase

NC(=O)[C@H]1CN(C(=O)CSCCC(=O)[O-])c2ccccc2O1

323.35

-0.8609

112.76

6

22

1

6

0.681625

6ueg

2.0

2,019

Q5G

F

301

kd

=

19.5

uM

-4.709965

MOAD

Kd=19.5uM

A6V1E4,A6V1E4

Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase,Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase

NC(=O)[C@H]1CN(C(=O)CSCCC(=O)[O-])c2ccccc2O1

323.35

-0.8609

112.76

6

22

1

6

0.681625

6uf0

1.96

2,019

Q5V

A

701

ic50

=

73

nM

-7.136677

MOAD

ic50=73.0nM

Q14145,Q14145

Kelch-like ECH-associated protein 1,Kelch-like ECH-associated protein 1

COc1ccc(S(=O)(=O)N(CC(F)(F)F)c2cnc(N(CC(=O)[O-])S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1

638.622

2.9548

146.24

11

43

0

9

0.24202