RosettaCommons/BELKA-DEL-Experimental-BenchmarkData

9,545

2EVA

X-RAY DIFFRACTION

2005-10-31

2006-05-02

ADN

4,400

Kd

nM

2EVA

1

2

experimental

10.1016/j.jmb.2005.09.098

Spodoptera frugiperda

Homo sapiens

TAK1 kinase - TAB1 chimera fusion protein

1

ADN

ADENOSINE

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

HSA

267.245

9,547

2ITO

X-RAY DIFFRACTION

2006-05-25

2007-04-03

IRE

6.4

Ki

nM

2ITO

1

3.25

experimental

10.1016/J.CCR.2006.12.017

Spodoptera frugiperda

Homo sapiens

EPIDERMAL GROWTH FACTOR RECEPTOR

1

IRE

Gefitinib

COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F

HSA

446.91

9,682

2ITY

X-RAY DIFFRACTION

2006-05-25

2007-04-03

IRE

9

IC50

nM

2ITY

1

3.42

experimental

10.1016/J.CCR.2006.12.017

Spodoptera frugiperda

Homo sapiens

EPIDERMAL GROWTH FACTOR RECEPTOR

1

IRE

Gefitinib

COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F

HSA

446.91

9,984

2YJA

X-RAY DIFFRACTION

2011-05-19

2011-08-03

EST

0.3

Ki

nM

2YJA

1

1.82

experimental

10.1021/JA202946K

Escherichia coli

Homo sapiens

ESTROGEN RECEPTOR

2

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

10,105

2YLO

X-RAY DIFFRACTION

2011-06-04

2011-07-06

TES

4.7

IC50

nM

2YLO

3

2.5

experimental

10.1021/JM201098N

Escherichia coli BL21(DE3)

Homo sapiens

ANDROGEN RECEPTOR

1

TES

TESTOSTERONE

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

HSA

288.431

10,158

3OLL

X-RAY DIFFRACTION

2010-08-26

2010-11-17

EST

0.21

EC50

nM

3OLL

2

1.5

experimental

10.1002/cbic.201000532

null

Homo sapiens

Nuclear receptor coactivator 1

2

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

10,252

4I22

X-RAY DIFFRACTION

2012-11-21

2013-01-16

IRE

37

IC50

nM

4I22

3

1.71

experimental

10.1016/j.str.2012.11.014

Spodoptera frugiperda

Homo sapiens

Epidermal growth factor receptor

1

IRE

Gefitinib

COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F

HSA

446.91

10,391

4I23

X-RAY DIFFRACTION

2012-11-21

2013-01-16

1C9

40

EC50

nM

4I23

1

2.8

experimental

10.1016/j.str.2012.11.014

Spodoptera frugiperda

Homo sapiens

Epidermal growth factor receptor

1

1C9

(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide

COc1cc2c(cc1NC(=O)C=CCN3CCCCC3)c(ncn2)Nc4ccc(c(c4)Cl)F

HSA

469.948

10,406

4I24

X-RAY DIFFRACTION

2012-11-21

2013-01-16

1C9

6.9

IC50

nM

4I24

2

1.8

experimental

10.1016/j.str.2012.11.014

Spodoptera frugiperda

Homo sapiens

Epidermal growth factor receptor

1

1C9

(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide

COc1cc2c(cc1NC(=O)C=CCN3CCCCC3)c(ncn2)Nc4ccc(c(c4)Cl)F

HSA

469.948

10,420

4U7Z

X-RAY DIFFRACTION

2014-07-31

2014-09-24

3EW

31

IC50

nM

4U7Z

3

2.805

experimental

10.1016/j.bmcl.2014.08.008

Escherichia coli

Homo sapiens

Dual specificity mitogen-activated protein kinase kinase 1

1

3EW

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

Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3Cl)Br)C(=O)NOCCO

HSA

457.687

10,430

4WKQ

X-RAY DIFFRACTION

2014-10-03

2014-11-05

IRE

3.8

IC50

nM

4WKQ

3

1.85

experimental

null

Spodoptera frugiperda

Homo sapiens

Epidermal growth factor receptor

1

IRE

Gefitinib

COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F

HSA

446.91

10,576

5GTR

X-RAY DIFFRACTION

2016-08-23

2017-08-30

null

5GTR

1

2.804

experimental

10.1021/acs.jmedchem.7b00732

null

unidentified

ARG-IAS-ILE-0JY-DPP-ARG-0JY-0JY-GLN-NH2

2

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

10,578

5MKE

ELECTRON MICROSCOPY

2016-12-04

2017-01-18

null

5MKE

36

4.3

experimental

10.1038/nsmb.3357

Homo sapiens

Polycystin-2

1

NAG

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

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

HSA

221.209

10,579

5MKE

ELECTRON MICROSCOPY

2016-12-04

2017-01-18

null

5MKE

36

4.3

experimental

10.1038/nsmb.3357

Homo sapiens

Polycystin-2

1

CHS

4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTANOIC ACID

C1CCC(CC1)CC(C(CC(=O)O)O)N

HSA

215.293

10,580

5MKE

ELECTRON MICROSCOPY

2016-12-04

2017-01-18

null

5MKE

36

4.3

experimental

10.1038/nsmb.3357

Homo sapiens

Polycystin-2

1

PX6

1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCCCCCCCCC

HSA

647.895

10,581

5MKE

ELECTRON MICROSCOPY

2016-12-04

2017-01-18

null

5MKE

36

4.3

experimental

10.1038/nsmb.3357

Homo sapiens

Polycystin-2

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

10,583

5MKF

ELECTRON MICROSCOPY

2016-12-04

2017-01-18

null

5MKF

41

4.2

experimental

10.1038/nsmb.3357

Homo sapiens

Polycystin-2

1

NAG

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

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

HSA

221.209

10,584

5MKF

ELECTRON MICROSCOPY

2016-12-04

2017-01-18

null

5MKF

41

4.2

experimental

10.1038/nsmb.3357

Homo sapiens

Polycystin-2

1

PX6

1,2-DIPALMITOYL-SN-GLYCERO-3-PHOSPHATE

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)[O-])OC(=O)CCCCCCCCCCCCCCC

HSA

647.895

10,585

5MKF

ELECTRON MICROSCOPY

2016-12-04

2017-01-18

null

5MKF

41

4.2

experimental

10.1038/nsmb.3357

Homo sapiens

Polycystin-2

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

10,586

5MKF

ELECTRON MICROSCOPY

2016-12-04

2017-01-18

null

5MKF

41

4.2

experimental

10.1038/nsmb.3357

Homo sapiens

Polycystin-2

1

CHS

4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTANOIC ACID

C1CCC(CC1)CC(C(CC(=O)O)O)N

HSA

215.293

10,588

5WGD

X-RAY DIFFRACTION

2017-07-14

2018-06-13

EST

0.13

EC50

nM

5WGD

2

1.8

experimental

10.1039/c8ob00790j

null

synthetic construct

(ACE)AILHKLLQDS(NH2)

3

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

10,709

6GE6

X-RAY DIFFRACTION

2018-04-25

2018-09-19

null

6GE6

5

1.8

experimental

10.1002/pro.3493

Escherichia coli BL21

Homo sapiens

Transcriptional enhancer factor TEF-3

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

10,711

6GEC

X-RAY DIFFRACTION

2018-04-26

2018-09-19

null

6GEC

1

1.7

experimental

10.1002/pro.3493

Escherichia coli BL21

Homo sapiens

Transcriptional enhancer factor TEF-3

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

10,713

6GEI

X-RAY DIFFRACTION

2018-04-26

2018-09-19

null

6GEI

2

1.65

experimental

10.1002/pro.3493

null

Homo sapiens

Transcriptional coactivator YAP1

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

10,715

6NBH

ELECTRON MICROSCOPY

2018-12-07

2019-04-17

null

6NBH

10

3.5, 3.5

experimental

10.1126/science.aav7942

Escherichia coli

synthetic construct

Nanobody-35

6

CLR

CHOLESTEROL

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

HSA

386.664

10,721

7T6T

ELECTRON MICROSCOPY

2021-12-14

2022-03-30

null

7T6T

2

3.2

experimental

10.1038/s41467-022-28586-0

Spodoptera

Homo sapiens

Guanine nucleotide-binding protein G(i) subunit alpha-1

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

10,726

7Y15

ELECTRON MICROSCOPY

2022-06-06

2022-07-20

null

7Y15

3

2.9

experimental

10.1038/s42003-022-03668-3

Spodoptera frugiperda

Homo sapiens

Guanine nucleotide-binding protein G(i) subunit alpha-1

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

10,731

8A8R

X-RAY DIFFRACTION

2022-06-23

2022-12-28

null

8A8R

2

1.696

experimental

10.1002/pro.4545

null

Homo sapiens

Isoform 7 of Transcriptional coactivator YAP1

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

10,733

8PNT

ELECTRON MICROSCOPY

2023-07-01

2024-01-17

null

8PNT

1

3.46

experimental

10.1016/j.celrep.2023.113639

Escherichia coli

Homo sapiens

Phosphorylated adapter RNA export protein

3

MGT

7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE

CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

HSA

539.224

10,736

8U8F

ELECTRON MICROSCOPY

2023-09-17

2024-03-06

null

8U8F

1

3.49

experimental

10.1021/acs.biochem.3c00647

Trichoplusia ni

Homo sapiens

G-protein coupled receptor 3

4

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

10,740

8YH2

ELECTRON MICROSCOPY

2024-02-27

2024-11-06

null

8YH2

1

3.27

experimental

10.1038/s41467-024-53473-1

Homo sapiens

Mus musculus

scfv16

4

ADN

ADENOSINE

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

HSA

267.245

10,744

9DA8

ELECTRON MICROSCOPY

2024-08-21

2025-07-30

null

9DA8

12

2.94

experimental

null

Sus scrofa

Tubulin beta chain

1

GDP

GUANOSINE-5'-DIPHOSPHATE

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

HSA

443.202

10,748

9EBH

ELECTRON MICROSCOPY

2024-11-12

2025-08-20

null

9EBH

1

3.6

experimental

10.1038/s41467-025-62872-x

Spodoptera frugiperda

Homo sapiens

Guanine nucleotide-binding protein G(i) subunit alpha-1

1

ADN

ADENOSINE

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

HSA

267.245

10,753

1A52

X-RAY DIFFRACTION

1998-02-19

1998-09-16

EST

0.12

Ki

nM

1A52

8

2.8

experimental

10.1073/pnas.95.11.5998

Escherichia coli

Homo sapiens

ESTROGEN RECEPTOR

1

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

10,874

1H2T

X-RAY DIFFRACTION

2002-08-16

2002-10-17

null

1H2T

2

2.1

experimental

10.1093/EMBOJ/CDF538

Escherichia coli BL21

Homo sapiens

20 KDA NUCLEAR CAP BINDING PROTEIN

2

GDP

GUANOSINE-5'-DIPHOSPHATE

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

HSA

443.202

10,876

1M17

X-RAY DIFFRACTION

2002-06-17

2002-09-04

AQ4

7.6

IC50

nM

1M17

1

2.6

experimental

10.1074/jbc.M207135200

Spodoptera frugiperda

Homo sapiens

epidermal growth factor receptor

1

AQ4

[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE

COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C

HSA

393.443

10,977

1QKU

X-RAY DIFFRACTION

1999-08-05

2000-08-18

EST

0.2

Kd

nM

1QKU

3

3.2

experimental

10.1074/jbc.M009870200

Escherichia coli BL21

Homo sapiens

ESTRADIOL RECEPTOR

1

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

11,163

3CLD

X-RAY DIFFRACTION

2008-03-18

2008-06-24

GW6

0.4

EC50

nM

3CLD

2

2.84

experimental

10.1021/jm800279t

null

Tif2 coactivator motif

2

GW6

(6alpha,11alpha,14beta,16alpha,17alpha)-6,9-difluoro-17-{[(fluoromethyl)sulfanyl]carbonyl}-11-hydroxy-16-methyl-3-oxoan drosta-1,4-dien-17-yl furan-2-carboxylate

CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)OC(=O)c5ccco5)C)O)F)C)F

HSA

538.584

11,168

3HEC

X-RAY DIFFRACTION

2009-05-08

2009-11-10

STI

100,000

IC50

nM

3HEC

2

2.5

experimental

10.1021/bi100070r

Escherichia coli

Homo sapiens

Mitogen-activated protein kinase 14

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

11,173

3OLS

X-RAY DIFFRACTION

2010-08-26

2010-11-17

EST

1.6

IC50

nM

3OLS

2

2.2

experimental

10.1002/cbic.201000532

null

Homo sapiens

Nuclear receptor coactivator 1

2

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

11,267

3UG2

X-RAY DIFFRACTION

2011-11-02

2012-03-07

IRE

6.7

IC50

nM

3UG2

2

2.5

experimental

10.1038/onc.2012.21

Spodoptera frugiperda

Homo sapiens

Epidermal growth factor receptor

1

IRE

Gefitinib

COc1cc2c(cc1OCCCN3CCOCC3)c(ncn2)Nc4ccc(c(c4)Cl)F

HSA

446.91

11,405

5P9I

X-RAY DIFFRACTION

2016-09-20

2017-05-24

1.00E+08

8.1

IC50

nM

5P9I

3

1.11

experimental

10.1124/mol.116.107037

Trichoplusia ni

Homo sapiens

Tyrosine-protein kinase BTK

1

1.00E+08

1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one

C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N

HSA

440.507

11,478

6GEE

X-RAY DIFFRACTION

2018-04-26

2018-09-19

null

6GEE

1

1.96

experimental

10.1002/pro.3493

null

Homo sapiens

Transcriptional coactivator YAP1

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

11,480

6HIK

X-RAY DIFFRACTION

2018-08-30

2019-04-03

null

6HIK

3

1.65

experimental

10.1111/febs.14817

Escherichia coli BL21(DE3)

Homo sapiens

Transcriptional enhancer factor TEF-3

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

11,483

6LX6

X-RAY DIFFRACTION

2020-02-10

2020-11-11

null

6LX6

2

1.3

experimental

10.1016/j.isci.2020.101727

Escherichia coli

Homo sapiens

Peroxisome proliferator-activated receptor alpha

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

11,485

6LX9

X-RAY DIFFRACTION

2020-02-10

2020-11-11

ACD

1,200

IC50

nM

6LX9

2

1.4

experimental

10.1016/j.isci.2020.101727

Escherichia coli

Homo sapiens

Peroxisome proliferator-activated receptor alpha

1

ACD

ARACHIDONIC ACID

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

HSA

304.474

11,487

6LXA

X-RAY DIFFRACTION

2020-02-10

2020-11-11

EPA

1,100

IC50

nM

6LXA

2

1.23

experimental

10.1016/j.isci.2020.101727

Escherichia coli

Homo sapiens

Peroxisome proliferator-activated receptor alpha

1

EPA

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

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

HSA

302.458

11,488

6M4V

X-RAY DIFFRACTION

2020-03-09

2020-08-26

null

6M4V

3

2.92

experimental

10.1038/s41592-020-0913-x

Escherichia coli

Homo sapiens

Peptidyl-prolyl cis-trans isomerase FKBP1A

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

11,490

6NBF

ELECTRON MICROSCOPY

2018-12-07

2019-04-17

null

6NBF

10

3, 3

experimental

10.1126/science.aav7942

Escherichia coli

synthetic construct

Nanobody-35

6

CLR

CHOLESTEROL

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

HSA

386.664

11,505

8JXV

ELECTRON MICROSCOPY

2023-07-01

2024-03-20

VBU

70.199997

Kd

nM

8JXV

1

3.21

experimental

10.1038/s41467-024-46840-5

Spodoptera frugiperda

Homo sapiens

Guanine nucleotide-binding protein G(i) subunit alpha-1

1

VBU

Clozapine

CN1CCN(CC1)C2=Nc3cc(ccc3Nc4c2cccc4)Cl

HSA

326.831

11,510

8PMP

ELECTRON MICROSCOPY

2023-06-29

2024-01-17

null

8PMP

1

3.43

experimental

10.1016/j.celrep.2023.113639

Trichoplusia ni

Homo sapiens

Serrate RNA effector molecule homolog

3

MGT

7N-METHYL-8-HYDROGUANOSINE-5'-TRIPHOSPHATE

CN1CN(C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O

HSA

539.224

11,513

8S15

X-RAY DIFFRACTION

2024-02-15

2025-09-03

null

8S15

1

2.4

experimental

null

Escherichia coli BL21(DE3)

Homo sapiens

Mast/stem cell growth factor receptor Kit

1

XIN

methyl (3Z)-3-{[(4-{methyl[(4-methylpiperazin-1-yl)acetyl]amino}phenyl)amino](phenyl)methylidene}-2-oxo-2,3-dihydro-1H-indole-6-carboxylate

CN1CCN(CC1)CC(=O)N(C)c2ccc(cc2)NC(=C3c4ccc(cc4NC3=O)C(=O)OC)c5ccccc5

HSA

539.636

11,514

8S16

X-RAY DIFFRACTION

2024-02-15

2025-09-03

null

8S16

5

1.85

experimental

null

Escherichia coli BL21(DE3)

Homo sapiens

Mast/stem cell growth factor receptor Kit

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

11,516

9L80

ELECTRON MICROSCOPY

2024-12-27

2025-12-31

null

9L80

1

3.33

experimental

null

Trichoplusia ni

Mus musculus

scFv16

6

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

11,522

1M2Z

X-RAY DIFFRACTION

2002-06-26

2003-07-15

DEX

1.5

Ki

nM

1M2Z

5

2.5

experimental

10.1016/S0092-8674(02)00817-6

null

nuclear receptor coactivator 2

2

BOG

octyl beta-D-glucopyranoside

CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O

HSA

292.372

11,592

1P93

X-RAY DIFFRACTION

2003-05-09

2003-07-08

DEX

4

IC50

nM

1P93

4

2.7

experimental

10.1074/jbc.M212711200

null

Nuclear receptor coactivator 2

2

DEX

DEXAMETHASONE

CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C

HSA

392.467

11,660

1PCG

X-RAY DIFFRACTION

2003-05-16

2003-10-28

null

1PCG

2

2.7

experimental

10.1073/pnas.1934759100

null

peptide inhibitor

2

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

11,683

2PIW

X-RAY DIFFRACTION

2007-04-13

2007-09-25

DHT

0.1

EC50

nM

2PIW

3

2.58

experimental

10.1073/pnas.0708036104

Escherichia coli

Homo sapiens

Androgen receptor

1

DHT

5-ALPHA-DIHYDROTESTOSTERONE

CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C

HSA

290.447

11,727

4HJO

X-RAY DIFFRACTION

2012-10-13

2012-11-14

AQ4

260

IC50

nM

4HJO

1

2.75

experimental

10.1042/BJ20121513

Spodoptera frugiperda

Homo sapiens

Epidermal growth factor receptor

1

AQ4

[6,7-BIS(2-METHOXY-ETHOXY)QUINAZOLINE-4-YL]-(3-ETHYNYLPHENYL)AMINE

COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C

HSA

393.443

11,821

4HLW

X-RAY DIFFRACTION

2012-10-17

2013-01-23

TES

4.57

IC50

nM

4HLW

4

2.5

experimental

10.1021/jm3015712

Escherichia coli BL21(DE3)

Homo sapiens

Androgen receptor

1

TES

TESTOSTERONE

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

HSA

288.431

11,845

4UDC

X-RAY DIFFRACTION

2014-12-09

2015-11-25

DEX

3.5

IC50

nM

4UDC

2

2.5

experimental

10.1016/J.STR.2015.09.012

Trichoplusia ni

Homo sapiens

GLUCOCORTICOID RECEPTOR

1

CPS

3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE

CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

HSA

614.89

11,915

6GE3

X-RAY DIFFRACTION

2018-04-25

2018-09-19

null

6GE3

2

1.85

experimental

10.1002/pro.3493

null

Homo sapiens

Transcriptional coactivator YAP1

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

11,917

6GE4

X-RAY DIFFRACTION

2018-04-25

2018-09-19

null

6GE4

1

1.97

experimental

10.1002/pro.3493

null

Homo sapiens

Transcriptional coactivator YAP1

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

11,919

6GE5

X-RAY DIFFRACTION

2018-04-25

2018-09-19

null

6GE5

1

2.05

experimental

10.1002/pro.3493

null

Homo sapiens

Transcriptional coactivator YAP1

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

11,921

6GEG

X-RAY DIFFRACTION

2018-04-26

2018-09-19

null

6GEG

1

2.23

experimental

10.1002/pro.3493

null

Homo sapiens

Transcriptional coactivator YAP1

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

11,923

6GEK

X-RAY DIFFRACTION

2018-04-26

2018-09-19

null

6GEK

2

2.28

experimental

10.1002/pro.3493

null

Homo sapiens

Transcriptional coactivator YAP1

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

11,930

6KAX

X-RAY DIFFRACTION

2019-06-24

2020-11-11

null

6KAX

2

1.23

experimental

10.1016/j.isci.2020.101727

Escherichia coli

Homo sapiens

Peroxisome proliferator-activated receptor alpha

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

11,933

7D77

ELECTRON MICROSCOPY

2020-10-03

2021-02-03

null

7D77

7

2.9

experimental

10.1038/s41586-020-03083-w

Spodoptera frugiperda

synthetic construct

scFv16

5

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

11,938

8E5B

ELECTRON MICROSCOPY

2022-08-20

2022-12-07

BBI

1,900

IC50

nM

8E5B

5

3.3

experimental

10.1016/j.cell.2022.10.024

Homo sapiens

Voltage-dependent L-type calcium channel subunit beta-3

3

BBI

(2-butyl-1-benzofuran-3-yl){4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl}methanone

CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I

HSA

645.319

11,942

9DYE

ELECTRON MICROSCOPY

2024-10-14

2025-08-13

null

9DYE

4

2.9

experimental

10.1126/sciadv.adu9851

Spodoptera frugiperda

Escherichia coli, Homo sapiens

Soluble cytochrome b562,5-hydroxytryptamine receptor 1A

4

YLX

Buspirone

c1cnc(nc1)N2CCN(CC2)CCCCN3C(=O)CC4(CCCC4)CC3=O

HSA

385.512

11,978

8I0R

ELECTRON MICROSCOPY

2023-01-11

2024-07-31

null

8I0R

15

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

12,026

3DPR

X-RAY DIFFRACTION

2008-07-09

2009-04-07

null

3DPR

2

3.5

experimental

10.1016/j.febslet.2008.12.014

Escherichia coli

Homo sapiens

LDL-receptor class A 3

5

DAO

LAURIC ACID

CCCCCCCCCCCC(=O)O

HSA

200.322

12,031

5L7I

X-RAY DIFFRACTION

2016-06-03

2016-07-20

VIS

46

IC50

nM

5L7I

6

3.3

experimental

10.1038/nature18934

Homo sapiens

Homo sapiens, Escherichia coli

Smoothened homolog,Soluble cytochrome b562,Smoothened homolog

1

NAG

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

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

HSA

221.209

12,052

6HIL

X-RAY DIFFRACTION

2018-08-30

2019-04-03

null

6HIL

4

2.3

experimental

10.1111/febs.14817

null

Homo sapiens

Transcriptional coactivator YAP1

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

12,054

6L65

X-RAY DIFFRACTION

2019-10-28

2020-11-04

null

6L65

2

1.8

experimental

null

Homo sapiens

PRO-ARG-LYS-GLN-LEU

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

12,056

6PT0

ELECTRON MICROSCOPY

2019-07-14

2020-02-12

WI5

2.9

Ki

nM

6PT0

9

3.2

experimental

10.1016/j.cell.2020.01.007

Spodoptera frugiperda

Homo sapiens

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

3

WI5

{(3R)-5-methyl-3-[(morpholin-4-yl)methyl]-2,3-dihydro[1,4]oxazino[2,3,4-hi]indol-6-yl}(naphthalen-1-yl)methanone

Cc1c(c2cccc3c2n1C(CO3)CN4CCOCC4)C(=O)c5cccc6c5cccc6

HSA

426.516

12,107

6QCN

X-RAY DIFFRACTION

2018-12-29

2019-12-25

null

6QCN

5

2.23

experimental

10.1038/s41598-019-55654-1

Escherichia coli BL21(DE3)

Homo sapiens

NAD-dependent protein deacetylase sirtuin-2

1

AR6

[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N

HSA

559.318

12,108

6QCN

X-RAY DIFFRACTION

2018-12-29

2019-12-25

null

6QCN

5

2.23

experimental

10.1038/s41598-019-55654-1

Escherichia coli BL21(DE3)

Homo sapiens

NAD-dependent protein deacetylase sirtuin-2

1

QUE

3,5,7,3',4'-PENTAHYDROXYFLAVONE

c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O

HSA

302.238

12,109

7C9W

ELECTRON MICROSCOPY

2020-06-07

2020-07-29

null

7C9W

2

3.6

experimental

10.1038/s41467-020-18251-9

Homo sapiens

Complement decay-accelerating factor

5

SPH

SPHINGOSINE

CCCCCCCCCCCCCC=CC(C(CO)N)O

HSA

299.499

12,114

7CFN

ELECTRON MICROSCOPY

2020-06-27

2020-09-09

FX0

166

EC50

nM

7CFN

4

3

experimental

10.1038/s41586-020-2569-1

Spodoptera frugiperda

Homo sapiens

G-protein coupled bile acid receptor 1

5

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

12,130

7KK4

X-RAY DIFFRACTION

2020-10-27

2021-01-06

09L

0.411

IC50

nM

7KK4

2

1.96

experimental

10.1074/jbc.RA120.016573

Spodoptera frugiperda

Homo sapiens

Poly [ADP-ribose] polymerase 1

1

09L

4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one

c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F

HSA

434.471

12,192

8AK6

X-RAY DIFFRACTION

2022-07-29

2023-08-16

null

8AK6

16

1.98

experimental

null

Escherichia coli

Homo sapiens

NAD-dependent protein deacetylase sirtuin-6

1

AR6

[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N

HSA

559.318

12,196

8AK6

X-RAY DIFFRACTION

2022-07-29

2023-08-16

null

8AK6

16

1.98

experimental

null

Escherichia coli

Homo sapiens

NAD-dependent protein deacetylase sirtuin-6

1

08D

Sulfamethoxazole

Cc1cc(no1)NS(=O)(=O)c2ccc(cc2)N

HSA

253.283

12,198

8F7S

ELECTRON MICROSCOPY

2022-11-20

2022-12-14

null

8F7S

17

3

experimental

10.1016/j.cell.2022.12.026

null

Phyllomedusa

deltorphin

2

CLR

CHOLESTEROL

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

HSA

386.664

12,203

8FHS

ELECTRON MICROSCOPY

2022-12-15

2023-12-13

BBI

1,900

IC50

nM

8FHS

12

3.3

experimental

10.1016/j.cell.2023.10.007

Homo sapiens

Voltage-dependent L-type calcium channel subunit beta-3

3

WG6

Sofosbuvir

CC(C)OC(=O)C(C)NP(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)(C)F)O)Oc3ccccc3

HSA

529.458

12,215

9LSH

ELECTRON MICROSCOPY

2025-02-04

2025-03-12

null

9LSH

7

3.8

experimental

10.1016/j.str.2025.03.006

Escherichia coli

Klebsiella pneumoniae

Citrate/sodium symporter

1

CIT

CITRIC ACID

C(C(=O)O)C(CC(=O)O)(C(=O)O)O

HSA

192.123

12,219

9LSJ

ELECTRON MICROSCOPY

2025-02-04

2025-03-12

null

9LSJ

6

3.1

experimental

10.1016/j.str.2025.03.006

Escherichia coli

Klebsiella pneumoniae

Citrate/sodium symporter

1

CIT

CITRIC ACID

C(C(=O)O)C(CC(=O)O)(C(=O)O)O

HSA

192.123

12,223

9OEA

ELECTRON MICROSCOPY

2025-04-28

2025-12-17

null

9OEA

1

2.84

experimental

10.1038/s41467-025-68226-x

null

Homo sapiens

5E12 Light Chain

6

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

12,235

3FXI

X-RAY DIFFRACTION

2009-01-21

2009-03-03

null

3FXI

30

3.1

experimental

10.1038/nature07830

Trichoplusia ni

Homo sapiens

Toll-like receptor 4

1

FTT

3-HYDROXY-TETRADECANOIC ACID

CCCCCCCCCCCC(CC(=O)O)O

HSA

244.375

12,253

7EVO

ELECTRON MICROSCOPY

2021-05-21

2022-08-03

null

7EVO

5

2.5

experimental

10.1038/s41594-023-01188-0

null

Homo sapiens

Splicing factor 3A subunit 2

9

9B0

[(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

CCC(C(C)C1C(O1)CC(C)(C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(C)O)OC(=O)N3CCN(CC3)C4CCCCCC4)C)O)O

HSA

718.973

12,274

4G8A

X-RAY DIFFRACTION

2012-07-23

2012-10-17

null

4G8A

14

2.4

experimental

10.1074/jbc.M112.404608

Drosophila

Homo sapiens

Lymphocyte antigen 96

2

NAG

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

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

HSA

221.209

12,292

8I0P

ELECTRON MICROSCOPY

2023-01-11

2024-07-31

null

8I0P

6

3.4

experimental

10.1038/s41467-024-50785-0

null

Homo sapiens

Pre-mRNA-splicing factor SYF1

9

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

12,344

4OGR

X-RAY DIFFRACTION

2014-01-16

2014-05-07

null

4OGR

9

3

experimental

10.7554/eLife.02375

Spodoptera frugiperda

Human immunodeficiency virus type 1 (HXB3 ISOLATE)

Protein Tat

4

ADN

ADENOSINE

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

HSA

267.245

12,350

5YU9

X-RAY DIFFRACTION

2017-11-21

2017-12-27

1.00E+08

96

IC50

nM

5YU9

7

1.95

experimental

10.18632/oncotarget.11951

Spodoptera frugiperda

Homo sapiens

Epidermal growth factor receptor

1

1.00E+08

1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one

C=CC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)Oc5ccccc5)c(ncn3)N

HSA

440.507

12,384

6QCD

X-RAY DIFFRACTION

2018-12-27

2019-12-25

QUE

1,900

IC50

nM

6QCD

19

1.84

experimental

10.1038/s41598-019-55654-1

Escherichia coli

Homo sapiens

NAD-dependent protein deacetylase sirtuin-6

1

AR6

[(2R,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-3,4-DIHYDROXY-OXOLAN-2-YL]METHYL[HYDROXY-[[(2R,3S,4R,5S)-3,4,5-TRIHYDROXYOXOLAN-2-YL]METHOXY]PHOSPHORYL] HYDROGEN PHOSPHATE

c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N

HSA

559.318

12,391

6X3T

ELECTRON MICROSCOPY

2020-05-21

2020-09-09

PFL

44,000

EC50

nM

6X3T

6

2.55

experimental

10.1038/s41586-020-2654-5

Homo sapiens

Gamma-aminobutyric acid receptor subunit beta-2

1

NAG

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

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

HSA

221.209

12,427

7AAD

X-RAY DIFFRACTION

2020-09-04

2021-01-13

09L

18.9

IC50

nM

7AAD

5

2.21

experimental

10.1093/nar/gkab020

Escherichia coli

Homo sapiens

Poly [ADP-ribose] polymerase 1

1

09L

4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one

c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCN(CC4)C(=O)C5CC5)F

HSA

434.471

12,489

7DH5

ELECTRON MICROSCOPY

2020-11-12

2021-08-04

null

7DH5

1

3.16

experimental

10.1016/j.molcel.2021.06.024

Spodoptera frugiperda

Canis lupus familiaris

Beta-3 adrenergic receptor

5

H6U

2-(2-azanyl-1,3-thiazol-4-yl)-N-[4-[2-[[(2R)-2-oxidanyl-2-phenyl-ethyl]amino]ethyl]phenyl]ethanamide

c1ccc(cc1)C(CNCCc2ccc(cc2)NC(=O)Cc3csc(n3)N)O

HSA

396.516

12,494

7E2Z

ELECTRON MICROSCOPY

2021-02-07

2021-04-14

9SC

450

EC50

nM

7E2Z

5

3.1

experimental

10.1038/s41586-021-03376-8

Spodoptera frugiperda

Escherichia coli, Homo sapiens

Soluble cytochrome b562,5-hydroxytryptamine receptor 1A

4

9SC

7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4

HSA

448.394

12,511

7EPT

ELECTRON MICROSCOPY

2021-04-27

2022-05-11

null

7EPT

1

3

experimental

10.1038/s41586-022-04619-y

Spodoptera frugiperda

Homo sapiens

Adhesion G-protein coupled receptor D1

5

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43