RosettaCommons/BELKA-DEL-Experimental-BenchmarkData

14,096

4EMA

X-RAY DIFFRACTION

2012-04-11

2013-03-06

BRL

88

IC50

nM

4EMA

1

2.545

experimental

10.1371/journal.pone.0036297

Escherichia coli

Homo sapiens

Peroxisome proliferator-activated receptor gamma

1

BRL

2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL)

CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3

HSA

357.435

14,167

4XUM

X-RAY DIFFRACTION

2015-01-26

2015-11-04

IMN

50,000

EC50

nM

4XUM

3

2.4

experimental

10.1621/nrs.13004

Escherichia coli

Homo sapiens

Peroxisome proliferator-activated receptor gamma

1

IMN

INDOMETHACIN

Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O

HSA

357.793

14,168

5DXE

X-RAY DIFFRACTION

2015-09-23

2016-08-03

EST

0.18

EC50

nM

5DXE

2

1.5

experimental

10.1002/anie.201510557

Escherichia coli

Homo sapiens

Estrogen receptor

1

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

14,289

8HDP

ELECTRON MICROSCOPY

2022-11-05

2023-01-18

ADN

5

Ki

nM

8HDP

5

3.2

experimental

10.1038/s41421-022-00503-1

Spodoptera frugiperda

Homo sapiens

Adenosine A2b receptor

5

CLR

CHOLESTEROL

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

HSA

386.664

14,304

9V8H

X-RAY DIFFRACTION

2025-05-29

2025-11-05

null

9V8H

3

1.39

experimental

10.1021/jacs.5c13803

null

synthetic construct

PG08-NL

2

BRL

2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL)

CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3

HSA

357.435

14,313

2Q7L

X-RAY DIFFRACTION

2007-06-07

2007-07-24

TES

0.4

Kd

nM

2Q7L

2

1.92

experimental

10.1074/jbc.M703268200

Escherichia coli

Homo sapiens

Nuclear receptor coactivator 2

2

TES

TESTOSTERONE

CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C

HSA

288.431

14,334

3SZ1

X-RAY DIFFRACTION

2011-07-18

2012-03-21

LU2

2,300

EC50

nM

3SZ1

4

2.3

experimental

10.1124/mol.111.076216

Escherichia coli

Homo sapiens

Peroxisome proliferator-activated receptor gamma

1

KNA

nonanoic acid

CCCCCCCCC(=O)O

HSA

158.241

14,337

4O8F

X-RAY DIFFRACTION

2013-12-27

2014-07-23

BRL

20

EC50

nM

4O8F

2

2.6

experimental

10.1107/S1399004714009638

Escherichia coli BL21

Homo sapiens

Peroxisome proliferator-activated receptor gamma

1

BRL

2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL)

CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3

HSA

357.435

14,408

4OJ4

X-RAY DIFFRACTION

2014-01-20

2015-02-04

null

4OJ4

3

2.3

experimental

null

Escherichia coli

Homo sapiens

Peroxisome proliferator-activated receptor gamma

1

DIF

2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID

c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl

HSA

296.153

14,410

4PXM

X-RAY DIFFRACTION

2014-03-24

2015-04-08

EST

1.9

IC50

nM

4PXM

2

1.9

experimental

10.7554/eLife.12792

null

Homo sapiens

Nuclear receptor coactivator 2

2

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

14,531

4XTA

X-RAY DIFFRACTION

2015-01-23

2015-11-11

null

4XTA

2

2.5

experimental

10.1621/nrs.13004

Escherichia coli

Homo sapiens

Peroxisome proliferator-activated receptor gamma

1

DIF

2-[2,6-DICHLOROPHENYL)AMINO]BENZENEACETIC ACID

c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl

HSA

296.153

14,602

5WGQ

X-RAY DIFFRACTION

2017-07-14

2018-06-13

EST

0.58

IC50

nM

5WGQ

2

2.3

experimental

10.1039/c8ob00790j

null

synthetic construct

SRC2-BCP1

2

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

14,723

6OMM

ELECTRON MICROSCOPY

2019-04-19

2020-02-26

null

6OMM

8

3.17

experimental

10.1038/s41467-020-14728-9

Spodoptera frugiperda

Homo sapiens

N-formyl peptide receptor 2

1

CLR

CHOLESTEROL

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

HSA

386.664

14,734

7EVZ

ELECTRON MICROSCOPY

2021-05-24

2021-09-29

null

7EVZ

5

3.07

experimental

10.1038/s41422-021-00566-x

Spodoptera frugiperda

Homo sapiens

scFv16

5

JER

(2~{S})-3-[4-[5-(2-cyclopentyl-6-methoxy-pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol

CCc1cc(cc(c1OCC(CO)O)C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4

HSA

453.539

14,739

7XW6

ELECTRON MICROSCOPY

2022-05-26

2022-08-17

null

7XW6

27

2.78

experimental

10.1038/s41586-022-05173-3

Spodoptera frugiperda

Homo sapiens

M22 antibody heavy chain

7

CLR

CHOLESTEROL

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

HSA

386.664

14,746

8SG1

ELECTRON MICROSCOPY

2023-04-11

2023-11-01

null

8SG1

3

2.94

experimental

10.1371/journal.pbio.3002188

Spodoptera frugiperda

Mus musculus

scFv16

6

CLR

CHOLESTEROL

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

HSA

386.664

14,752

9FAX

ELECTRON MICROSCOPY

2024-05-10

2025-07-02

null

9FAX

38

2.9

experimental

null

Escherichia coli

Lama glama

Megabody25

5

NAG

2-acetamido-2-deoxy-beta-D-glucopyranose

CC(=O)NC1C(C(C(OC1O)CO)O)O

HSA

221.209

14,760

5Z58

ELECTRON MICROSCOPY

2018-01-17

2018-09-19

null

5Z58

12

4.9

experimental

10.1038/cr.2018.14

null

Homo sapiens

Small nuclear ribonucleoprotein Sm D1

8

IHP

INOSITOL HEXAKISPHOSPHATE

C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

HSA

660.03

14,799

8I0V

ELECTRON MICROSCOPY

2023-01-11

2024-07-31

null

8I0V

15

3

experimental

10.1038/s41467-024-50785-0

null

Homo sapiens

Crooked neck-like protein 1

9

IHP

INOSITOL HEXAKISPHOSPHATE

C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

HSA

660.03

14,840

3EPC

ELECTRON MICROSCOPY

2008-09-29

2008-11-11

null

3EPC

2

8

experimental

10.1073/pnas.0807848105

Escherichia coli

Human poliovirus 1 Mahoney

Protein VP3

5

SPH

SPHINGOSINE

CCCCCCCCCCCCCC=CC(C(CO)N)O

HSA

299.499

14,845

5VCJ

X-RAY DIFFRACTION

2017-03-31

2018-04-04

null

5VCJ

4

3.16

experimental

10.1039/c8ob02982b

Escherichia coli BL21(DE3)

Mus musculus, Homo sapiens

Chimeric TCR Vbeta8.2 chain (mouse variable domain, human constant domain)

4

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

14,849

6CM4

X-RAY DIFFRACTION

2018-03-02

2018-03-14

null

6CM4

7

2.867

experimental

10.1038/nature25758

Spodoptera frugiperda

Homo sapiens, Tequatrovirus T4

D(2) dopamine receptor, endolysin chimera

1

8NU

3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)c4c5ccc(cc5on4)F

HSA

410.493

14,851

6CM4

X-RAY DIFFRACTION

2018-03-02

2018-03-14

null

6CM4

7

2.867

experimental

10.1038/nature25758

Spodoptera frugiperda

Homo sapiens, Tequatrovirus T4

D(2) dopamine receptor, endolysin chimera

1

OLA

OLEIC ACID

CCCCCCCCC=CCCCCCCCC(=O)O

HSA

282.468

14,852

6CW6

X-RAY DIFFRACTION

2018-03-29

2019-04-03

null

6CW6

4

2.85

experimental

10.1074/jbc.RA119.009963

Spodoptera frugiperda

Mus musculus, Homo sapiens

Chimeric T cell antigen receptor beta chain Vb8.2

4

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

14,856

9FAM

ELECTRON MICROSCOPY

2024-05-10

2025-07-02

null

9FAM

19

3.5

experimental

null

Escherichia coli

Lama glama

Megabody38

6

PGW

(1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCC=CCCCCCCCC

HSA

749.02

14,942

7ABI

ELECTRON MICROSCOPY

2020-09-07

2021-02-10

null

7ABI

3

8

experimental

10.1126/science.abc3753

null

Homo sapiens

Smad nuclear-interacting protein 1

16

IHP

INOSITOL HEXAKISPHOSPHATE

C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

HSA

660.03

15,012

3EPF

ELECTRON MICROSCOPY

2008-09-29

2008-11-11

null

3EPF

2

9

experimental

10.1073/pnas.0807848105

Escherichia coli

Poliovirus type 2 strain Lansing

Protein VP3

5

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

15,017

7BQ4

X-RAY DIFFRACTION

2020-03-23

2020-11-11

EPA

1,100

IC50

nM

7BQ4

2

1.62

experimental

10.1016/j.isci.2020.101727

null

Homo sapiens

15-meric peptide from Nuclear receptor coactivator 1

2

EPA

5,8,11,14,17-EICOSAPENTAENOIC ACID

CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O

HSA

302.458

15,019

7TYN

ELECTRON MICROSCOPY

2022-02-13

2022-03-30

null

7TYN

17

2.6

experimental

10.1126/science.abm9609

null

Salmo salar

Calcitonin-1

1

NAG

2-acetamido-2-deoxy-beta-D-glucopyranose

CC(=O)NC1C(C(C(OC1O)CO)O)O

HSA

221.209

15,025

8HK5

ELECTRON MICROSCOPY

2022-11-24

2023-05-10

null

8HK5

2

3

experimental

10.1038/s41589-023-01339-w

Spodoptera frugiperda

Bos taurus

Guanine nucleotide-binding protein subunit gamma

5

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

15,041

9FAT

ELECTRON MICROSCOPY

2024-05-10

2025-07-02

null

9FAT

18

3.6

experimental

null

Homo sapiens

LHFPL tetraspan subfamily member 4 protein

6

A8W

Pregnenolone sulfate

CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O)C)C

HSA

396.549

15,051

8I0U

ELECTRON MICROSCOPY

2023-01-11

2024-07-31

null

8I0U

16

3.3

experimental

10.1038/s41467-024-50785-0

null

Homo sapiens

Crooked neck-like protein 1

9

IHP

INOSITOL HEXAKISPHOSPHATE

C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

HSA

660.03

15,094

1XBB

X-RAY DIFFRACTION

2004-08-30

2004-11-02

STI

5,000

IC50

nM

1XBB

1

1.57

experimental

10.1074/jbc.M409792200

Spodoptera frugiperda

Homo sapiens

Tyrosine-protein kinase SYK

1

STI

4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE

Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

HSA

493.615

15,098

2OCF

X-RAY DIFFRACTION

2006-12-20

2007-11-06

EST

0.0084

EC50

nM

2OCF

1

2.95

experimental

10.1073/pnas.032665299

Escherichia coli

Homo sapiens

Fibronectin

2

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

15,219

6VN7

ELECTRON MICROSCOPY

2020-01-29

2020-09-02

null

6VN7

10

3.2

experimental

10.1038/s41467-020-17933-8

Escherichia coli

synthetic construct

Nanobody 35

6

CLR

CHOLESTEROL

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

HSA

386.664

15,225

7BQ1

X-RAY DIFFRACTION

2020-03-23

2020-11-11

null

7BQ1

2

1.521

experimental

10.1016/j.isci.2020.101727

null

Homo sapiens

15-meric peptide from Nuclear receptor coactivator 1

2

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

15,233

9IWN

X-RAY DIFFRACTION

2024-07-25

2025-05-07

null

9IWN

2

1.59

experimental

10.3390/antiox14040494

Escherichia coli

Homo sapiens

Peroxisome proliferator-activated receptor alpha

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

15,235

8I0S

ELECTRON MICROSCOPY

2023-01-11

2024-07-31

null

8I0S

16

4.2

experimental

10.1038/s41467-024-50785-0

null

Homo sapiens

Pre-mRNA-splicing factor SYF1

9

IHP

INOSITOL HEXAKISPHOSPHATE

C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

HSA

660.03

15,278

8I0T

ELECTRON MICROSCOPY

2023-01-11

2024-07-31

null

8I0T

16

3

experimental

10.1038/s41467-024-50785-0

null

Homo sapiens

Pre-mRNA-splicing factor SYF1

9

IHP

INOSITOL HEXAKISPHOSPHATE

C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

HSA

660.03

15,324

3FUP

X-RAY DIFFRACTION

2009-01-14

2009-02-10

MI1

12

IC50

nM

3FUP

2

2.4

experimental

10.1016/j.jmb.2009.01.041

Spodoptera frugiperda

Homo sapiens

Tyrosine-protein kinase JAK2

1

MI1

3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile

CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)CC#N

HSA

312.377

15,396

4DRH

X-RAY DIFFRACTION

2012-02-17

2013-02-06

RAP

3.5

IC50

nM

4DRH

23

2.3

experimental

10.1128/MCB.00678-12

Escherichia coli BL21(DE3)

Homo sapiens

Serine/threonine-protein kinase mTOR

2

RAP

RAPAMYCIN IMMUNOSUPPRESSANT DRUG

CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC

HSA

914.187

15,406

5GPG

X-RAY DIFFRACTION

2016-08-02

2016-10-12

RAP

3.5

IC50

nM

5GPG

1

1.67

experimental

10.1021/acscentsci.6b00137

Escherichia coli BL21(DE3)

Homo sapiens

Serine/threonine-protein kinase mTOR

2

RAP

RAPAMYCIN IMMUNOSUPPRESSANT DRUG

CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC

HSA

914.187

15,413

5SWR

X-RAY DIFFRACTION

2016-08-08

2017-02-15

null

5SWR

4

3.31

experimental

10.1016/j.bmc.2017.01.012

Spodoptera frugiperda

Homo sapiens

Phosphatidylinositol 3-kinase regulatory subunit alpha

2

718

6-hydroxy-3,4-dihydronaphthalen-1(2H)-one

c1cc2c(cc1O)CCCC2=O

HSA

162.188

15,416

6BBV

X-RAY DIFFRACTION

2017-10-19

2018-01-17

D7D

271

IC50

nM

6BBV

1

1.8

experimental

10.1021/acs.jmedchem.7b01598

Spodoptera frugiperda

Homo sapiens

Tyrosine-protein kinase JAK2

1

D7D

N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide

CCCS(=O)(=O)NC1CC(C1)N(C)c2c3cc[nH]c3ncn2

HSA

323.422

15,425

6D9H

ELECTRON MICROSCOPY

2018-04-29

2018-06-20

ADN

364

Ki

nM

6D9H

1

3.6

experimental

10.1038/s41586-018-0236-6

Trichoplusia ni

Homo sapiens

Chimera protein of Muscarinic acetylcholine receptor M4 and Adenosine receptor A1

4

ADN

ADENOSINE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N

HSA

267.245

15,442

7JV5

ELECTRON MICROSCOPY

2020-08-20

2021-02-24

SK0

1.9

Ki

nM

7JV5

13

3

experimental

10.1016/j.cell.2021.01.027

Escherichia coli

synthetic construct

Nanobody 35

5

SK0

(1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

c1ccc(cc1)C2CNCCc3c2cc(c(c3Cl)O)O

HSA

289.762

15,451

7LJC

ELECTRON MICROSCOPY

2021-01-28

2021-03-03

SK0

7

Ki

nM

7LJC

14

3

experimental

10.1038/s41422-021-00482-0

Escherichia coli

Lama glama

Nanoboy 35

5

SK0

(1R)-6-chloro-1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

c1ccc(cc1)C2CNCCc3c2cc(c(c3Cl)O)O

HSA

289.762

15,465

7LJD

ELECTRON MICROSCOPY

2021-01-28

2021-03-03

LDP

1,700

IC50

nM

7LJD

11

3.2

experimental

10.1038/s41422-021-00482-0

Spodoptera frugiperda

Rattus norvegicus

Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1

3

LDP

L-DOPAMINE

c1cc(c(cc1CCN)O)O

HSA

153.181

15,525

7VY5

ELECTRON MICROSCOPY

2021-11-13

2022-01-19

null

7VY5

1

3.15

experimental

10.1073/pnas.2118590119

Escherichia coli BL21(DE3)

Homo sapiens

Complement decay-accelerating factor

5

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

15,530

7VY6

ELECTRON MICROSCOPY

2021-11-13

2022-01-19

null

7VY6

1

3.02

experimental

10.1073/pnas.2118590119

Homo sapiens

Complement decay-accelerating factor

5

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

15,544

9IWL

X-RAY DIFFRACTION

2024-07-25

2025-05-07

null

9IWL

2

2.09

experimental

10.3390/antiox14040494

null

Homo sapiens

CREB-binding protein

2

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

15,546

9L8L

ELECTRON MICROSCOPY

2024-12-27

2025-12-31

null

9L8L

2

3.22

experimental

null

Homo sapiens

Beta-2 adrenergic receptor

5

DR7

(3S,8S,9S,12S)-3,12-BIS(1,1-DIMETHYLETHYL)-8-HYDROXY-4,11-DIOXO-9-(PHENYLMETHYL)-6-[[4-(2-PYRIDINYL)PHENYL]METHYL]-2,5, 6,10,13-PENTAAZATETRADECANEDIOIC ACID DIMETHYL ESTER

CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(CN(Cc2ccc(cc2)c3ccccn3)NC(=O)C(C(C)(C)C)NC(=O)OC)O)NC(=O)OC

HSA

704.869

15,551

1ZGY

X-RAY DIFFRACTION

2005-04-22

2005-07-26

BRL

8

Ki

nM

1ZGY

1

1.8

experimental

10.1073/pnas.0501204102

null

Rattus norvegicus

Nuclear receptor subfamily 0, group B, member 2

2

BRL

2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL)

CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3

HSA

357.435

15,622

4DRI

X-RAY DIFFRACTION

2012-02-17

2013-02-06

RAP

3.5

IC50

nM

4DRI

1

1.45

experimental

10.1128/MCB.00678-12

Escherichia coli BL21(DE3)

Homo sapiens

Serine/threonine-protein kinase mTOR

2

RAP

RAPAMYCIN IMMUNOSUPPRESSANT DRUG

CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC

HSA

914.187

15,634

7CZ5

ELECTRON MICROSCOPY

2020-09-07

2020-11-18

null

7CZ5

3

2.6

experimental

10.1038/s41467-020-18945-0

Escherichia coli

synthetic construct

Nanobody35

6

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

15,640

7JVP

ELECTRON MICROSCOPY

2020-08-22

2021-02-24

SK9

1.18

Ki

nM

7JVP

12

2.9

experimental

10.1016/j.cell.2021.01.027

Escherichia coli

synthetic construct

nanobody 35

5

SK9

(1R)-6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

Cc1cccc(c1)C2CN(CCc3c2cc(c(c3Cl)O)O)C

HSA

317.816

15,645

7VYK

ELECTRON MICROSCOPY

2021-11-14

2022-01-19

null

7VYK

1

2.79

experimental

10.1073/pnas.2118590119

Homo sapiens

Coxsackievirus B3

Capsid protein VP1

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

15,650

8FFW

ELECTRON MICROSCOPY

2022-12-10

2023-11-01

DEX

0.69

Ki

nM

8FFW

5

3.23

experimental

10.1038/s41594-023-01128-y

Escherichia coli BL21(DE3)

Homo sapiens

Peptidyl-prolyl cis-trans isomerase FKBP5

3

ATP

ADENOSINE-5'-TRIPHOSPHATE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N

HSA

507.182

15,718

9EE9

ELECTRON MICROSCOPY

2024-11-18

2025-04-09

null

9EE9

1

3.16

experimental

10.1038/s41467-025-56434-4

Spodoptera frugiperda

Homo sapiens

Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2

3

ADN

ADENOSINE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N

HSA

267.245

15,723

9EEA

ELECTRON MICROSCOPY

2024-11-18

2025-04-09

null

9EEA

1

3.36

experimental

10.1038/s41467-025-56434-4

Komagataella pastoris

Homo sapiens

Adenosine receptor A2a

1

ADN

ADENOSINE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N

HSA

267.245

15,739

1NN8

ELECTRON MICROSCOPY

2003-01-13

2004-01-27

null

1NN8

1

15

experimental

10.1128/JVI.77.8.4827-4835.2003

Homo sapiens

Human poliovirus 1 Mahoney

coat protein VP4

5

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

15,782

7C9V

ELECTRON MICROSCOPY

2020-06-07

2020-07-29

null

7C9V

1

3.3

experimental

10.1038/s41467-020-18251-9

Homo sapiens

Beta-2-microglobulin

6

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

15,788

7XW5

ELECTRON MICROSCOPY

2022-05-26

2022-08-24

null

7XW5

27

2.96

experimental

10.1038/s41586-022-05173-3

Homo sapiens

Thyrotropin subunit beta

7

NAG

2-acetamido-2-deoxy-beta-D-glucopyranose

CC(=O)NC1C(C(C(OC1O)CO)O)O

HSA

221.209

15,795

8F0J

ELECTRON MICROSCOPY

2022-11-03

2023-08-02

null

8F0J

17

2

experimental

10.1038/s41589-023-01393-4

Trichoplusia ni

Lama glama

nanobody 35

6

D6M

N-hexadecanoyl-L-glutamic acid

CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O

HSA

385.545

15,801

8IRV

ELECTRON MICROSCOPY

2023-03-19

2023-06-07

R5F

986

Ki

nM

8IRV

12

3.1

experimental

10.1038/s41422-023-00808-0

Trichoplusia ni

Homo sapiens

Guanine nucleotide-binding protein G(s) subunit alpha isoforms short

1

R5F

Rotigotine

CCCN(CCc1cccs1)C2CCc3c(cccc3O)C2

HSA

315.482

15,805

8KHF

ELECTRON MICROSCOPY

2023-08-21

2024-05-01

null

8KHF

1

3.13

experimental

10.1038/s41586-024-07605-8

null

Homo sapiens

ATP synthase subunit epsilon, mitochondrial

4

BQ1

Bedaquiline

CN(C)CCC(c1cccc2c1cccc2)(C(c3ccccc3)c4cc5cc(ccc5nc4OC)Br)O

HSA

555.516

15,817

9EE8

ELECTRON MICROSCOPY

2024-11-18

2025-04-09

null

9EE8

1

2.63

experimental

10.1038/s41467-025-56434-4

Komagataella pastoris

Homo sapiens

Adenosine receptor A2a

1

ADN

ADENOSINE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N

HSA

267.245

15,831

9LLJ

ELECTRON MICROSCOPY

2025-01-17

2026-03-04

null

9LLJ

3

2.61

experimental

null

Spodoptera frugiperda

Homo sapiens, synthetic construct

D(1A) dopamine receptor,LgBiT

1

LDP

L-DOPAMINE

c1cc(c(cc1CCN)O)O

HSA

153.181

15,839

1OPL

X-RAY DIFFRACTION

2003-03-06

2003-04-08

P16

2.8

IC50

nM

1OPL

3

3.42

experimental

10.1016/S0092-8674(03)00194-6

Spodoptera frugiperda

Homo sapiens

proto-oncogene tyrosine-protein kinase

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

15,844

4DRJ

X-RAY DIFFRACTION

2012-02-17

2013-02-06

RAP

430

IC50

nM

4DRJ

2

1.8

experimental

10.1128/MCB.00678-12

Escherichia coli BL21(DE3)

Homo sapiens

Serine/threonine-protein kinase mTOR

2

RAP

RAPAMYCIN IMMUNOSUPPRESSANT DRUG

CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC

HSA

914.187

16,082

6VNK

X-RAY DIFFRACTION

2020-01-29

2021-02-17

RXT

3.1

IC50

nM

6VNK

4

2

experimental

10.1021/acs.jmedchem.0c01952

Homo sapiens

Tyrosine-protein kinase JAK2

1

RXT

(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

c1c[nH]c2c1c(ncn2)c3cnn(c3)C(CC#N)C4CCCC4

HSA

306.373

16,120

7TYI

ELECTRON MICROSCOPY

2022-02-13

2022-03-30

null

7TYI

12

3.3

experimental

10.1126/science.abm9609

Trichoplusia ni

Homo sapiens

Guanine nucleotide-binding protein G(s) subunit alpha isoforms short

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

16,126

8FFV

ELECTRON MICROSCOPY

2022-12-10

2023-11-01

DEX

1.4

IC50

nM

8FFV

5

3.01

experimental

10.1038/s41594-023-01128-y

Escherichia coli BL21(DE3)

Homo sapiens

Peptidyl-prolyl cis-trans isomerase FKBP4, N-terminally processed

3

ATP

ADENOSINE-5'-TRIPHOSPHATE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N

HSA

507.182

16,219

2JFA

X-RAY DIFFRACTION

2007-01-29

2007-02-20

null

2JFA

6

2.55

experimental

10.1074/JBC.M611424200

null

synthetic construct

COREPRESSOR PEPTIDE

3

RAL

RALOXIFENE

c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCCC5)O

HSA

473.594

16,222

5YCP

X-RAY DIFFRACTION

2017-09-07

2018-09-12

BRL

27

EC50

nM

5YCP

1

2

experimental

10.1038/s41598-017-18274-1

null

Homo sapiens

Nuclear receptor coactivator 1

2

BRL

2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL)

CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3

HSA

357.435

16,293

6KTN

X-RAY DIFFRACTION

2019-08-28

2020-02-05

null

6KTN

1

2.752

experimental

10.3390/molecules24193562

null

Homo sapiens

16-mer peptide from Nuclear receptor coactivator 1

2

STI

4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE

Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

HSA

493.615

16,295

6VGL

X-RAY DIFFRACTION

2020-01-08

2021-01-13

RXT

6.85

IC50

nM

6VGL

4

1.9

experimental

10.1021/acs.jmedchem.0c01952

Homo sapiens

Tyrosine-protein kinase JAK2

1

RXT

(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile

c1c[nH]c2c1c(ncn2)c3cnn(c3)C(CC#N)C4CCCC4

HSA

306.373

16,333

7LD3

ELECTRON MICROSCOPY

2021-01-12

2021-09-08

ADN

295

Kd

nM

7LD3

2

3.2

experimental

10.1038/s41586-021-03897-2

Trichoplusia ni

Homo sapiens

Guanine nucleotide-binding protein G(i) subunit alpha-2

1

ADN

ADENOSINE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N

HSA

267.245

16,358

7M0U

X-RAY DIFFRACTION

2021-03-11

2021-04-21

QO7

12

IC50

nM

7M0U

5

3.09

experimental

10.1073/pnas.2107207118

Spodoptera frugiperda

Homo sapiens

Dual specificity mitogen-activated protein kinase kinase 1

2

QO7

5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide

Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3F)Br)C(=O)NOCCO

HSA

441.232

16,361

7N9G

X-RAY DIFFRACTION

2021-06-17

2022-04-27

STI

1,000

EC50

nM

7N9G

7

2.2

experimental

10.1016/j.jmb.2021.167349

Escherichia coli

Homo sapiens

Tyrosine-protein kinase ABL1

1

STI

4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE

Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

HSA

493.615

16,535

8HK2

ELECTRON MICROSCOPY

2022-11-24

2023-05-10

null

8HK2

7

2.9

experimental

10.1038/s41589-023-01339-w

Spodoptera frugiperda

Rattus norvegicus

scFV16

6

CLR

CHOLESTEROL

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C

HSA

386.664

16,558

7W59

ELECTRON MICROSCOPY

2021-11-29

2022-06-22

null

7W59

18

3.6

experimental

10.1016/j.molcel.2022.05.021

null

unidentified adenovirus

pre-mRNA

5

ATP

ADENOSINE-5'-TRIPHOSPHATE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N

HSA

507.182

16,598

2HYY

X-RAY DIFFRACTION

2006-08-08

2007-01-16

STI

2

Kd

nM

2HYY

4

2.4

experimental

10.1107/S0907444906047287

Spodoptera frugiperda

Homo sapiens

Proto-oncogene tyrosine-protein kinase ABL1

1

STI

4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE

Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

HSA

493.615

16,710

3PYY

X-RAY DIFFRACTION

2010-12-13

2011-03-09

STI

37

Ki

nM

3PYY

9

1.85

experimental

10.1016/j.chembiol.2010.12.013

Spodoptera frugiperda

Homo sapiens

Tyrosine-protein kinase ABL1

1

STI

4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE

Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

HSA

493.615

16,825

6NPU

X-RAY DIFFRACTION

2019-01-18

2019-03-13

STI

170

Kd

nM

6NPU

8

2.33

experimental

10.1021/acs.jmedchem.8b01872

Spodoptera aff. frugiperda 2 RZ-2014

Homo sapiens

Tyrosine-protein kinase ABL1

1

STI

4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE

Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)NC(=O)c4ccc(cc4)CN5CCN(CC5)C

HSA

493.615

16,940

7B5F

ELECTRON MICROSCOPY

2020-12-03

2022-01-12

null

7B5F

2

2.9

experimental

null

unidentified baculovirus

Homo sapiens

Beta-2-microglobulin

6

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

16,946

7KRJ

ELECTRON MICROSCOPY

2020-11-20

2022-01-12

DEX

1.2

IC50

nM

7KRJ

5

2.56

experimental

10.1038/s41586-021-04236-1

Escherichia coli BL21

Homo sapiens

Glucocorticoid receptor

3

ATP

ADENOSINE-5'-TRIPHOSPHATE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N

HSA

507.182

17,014

7LD4

ELECTRON MICROSCOPY

2021-01-12

2021-09-08

ADN

295

Kd

nM

7LD4

1

3.3

experimental

10.1038/s41586-021-03897-2

Trichoplusia ni

Homo sapiens

Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1

2

ADN

ADENOSINE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N

HSA

267.245

17,031

7TYW

ELECTRON MICROSCOPY

2022-02-14

2022-03-23

null

7TYW

6

3

experimental

10.1126/science.abm9609

Trichoplusia ni

Homo sapiens

Receptor activity-modifying protein 1

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

17,038

6PIT

X-RAY DIFFRACTION

2019-06-27

2019-10-16

EST

0.354

IC50

nM

6PIT

2

2.25

experimental

10.1021/jacs.9b07578

null

synthetic construct

Stapled Peptide 41A

3

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

17,170

1FAP

X-RAY DIFFRACTION

1996-03-15

1997-07-23

RAP

0.3

Kd

nM

1FAP

1

2.7

experimental

null

Escherichia coli

Homo sapiens

FRAP

2

RAP

RAPAMYCIN IMMUNOSUPPRESSANT DRUG

CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC

HSA

914.187

17,185

2FO0

X-RAY DIFFRACTION

2006-01-12

2006-03-21

P16

2.8

IC50

nM

2FO0

4

2.27

experimental

10.1016/j.molcel.2006.01.035

Spodoptera frugiperda

Homo sapiens

Proto-oncogene tyrosine-protein kinase ABL1 (1B ISOFORM)

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

17,209

9HFL

ELECTRON MICROSCOPY

2024-11-18

2025-07-16

null

9HFL

3

2.62

experimental

10.1038/s41594-025-01595-5

Escherichia coli

Homo sapiens

Exportin-1

1

GTP

GUANOSINE-5'-TRIPHOSPHATE

c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N

HSA

523.181

17,215

2PRG

X-RAY DIFFRACTION

1998-08-14

1999-07-19

BRL

8

Ki

nM

2PRG

2

2.3

experimental

10.1038/25931

Escherichia coli BL21(DE3)

Homo sapiens

NUCLEAR RECEPTOR COACTIVATOR SRC-1

2

BRL

2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL)

CN(CCOc1ccc(cc1)CC2C(=O)NC(=O)S2)c3ccccn3

HSA

357.435

17,307

5GTO

X-RAY DIFFRACTION

2016-08-22

2017-07-05

MYR

21,000

IC50

nM

5GTO

3

2.1

experimental

10.1016/j.bbapap.2017.03.008

null

Homo sapiens

Nuclear receptor coactivator 1

2

T35

2-[4-[5-[(1~{S})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid

CCC(c1cc(no1)c2ccc(cc2)OC(C)(C)C(=O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(cc(c4)OC)OC

HSA

617.655

17,310

5GTP

X-RAY DIFFRACTION

2016-08-23

2017-07-05

MYR

21,000

IC50

nM

5GTP

2

2.35

experimental

10.1016/j.bbapap.2017.03.008

null

Homo sapiens

Nuclear receptor coactivator 1

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

17,312

6CBZ

X-RAY DIFFRACTION

2018-02-05

2018-02-28

null

6CBZ

3

1.65

experimental

10.1124/mol.117.111385

synthetic construct

Homo sapiens

grip peptide

3

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

17,315

7TYY

ELECTRON MICROSCOPY

2022-02-14

2022-03-23

null

7TYY

8

3

experimental

10.1126/science.abm9609

Trichoplusia ni

Homo sapiens

Receptor activity-modifying protein 2

1

NAG

2-acetamido-2-deoxy-beta-D-glucopyranose

CC(=O)NC1C(C(C(OC1O)CO)O)O

HSA

221.209

17,322

8XI9

X-RAY DIFFRACTION

2023-12-19

2024-08-07

null

8XI9

1

1.85

experimental

10.1002/1873-3468.14986

Escherichia coli

Homo sapiens

FRB-FKBP fusion protein

1

RAP

RAPAMYCIN IMMUNOSUPPRESSANT DRUG

CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC

HSA

914.187

17,323

9AUC

ELECTRON MICROSCOPY

2024-02-28

2024-04-24

null

9AUC

10

2.4

experimental

10.1021/acs.biochem.4c00114

Trichoplusia ni

Homo sapiens

Guanine nucleotide-binding protein G(s) subunit alpha isoforms short

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43