RosettaCommons/BELKA-DEL-Experimental-BenchmarkData

4,422

4AL1

X-RAY DIFFRACTION

2012-02-29

2013-02-06

null

4AL1

5

1.95

experimental

10.1073/PNAS.1218504110

Spodoptera frugiperda

Homo sapiens

PROSTAGLANDIN E SYNTHASE

1

48T

L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine

c1ccc(cc1)c2ccc(cc2)C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

HSA

501.561

4,434

4TKJ

X-RAY DIFFRACTION

2014-05-26

2015-01-28

null

4TKJ

4

0.87

experimental

10.1002/anie.201409830

Escherichia coli BL21(DE3)

Homo sapiens

Fatty acid-binding protein, heart

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

4,435

4TKJ

X-RAY DIFFRACTION

2014-05-26

2015-01-28

null

4TKJ

4

0.87

experimental

10.1002/anie.201409830

Escherichia coli BL21(DE3)

Homo sapiens

Fatty acid-binding protein, heart

1

P6G

HEXAETHYLENE GLYCOL

C(COCCOCCOCCOCCOCCO)O

HSA

282.333

4,436

4TKJ

X-RAY DIFFRACTION

2014-05-26

2015-01-28

null

4TKJ

4

0.87

experimental

10.1002/anie.201409830

Escherichia coli BL21(DE3)

Homo sapiens

Fatty acid-binding protein, heart

1

GLP

2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose

C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O

HSA

259.151

4,437

5AAA

X-RAY DIFFRACTION

2015-07-23

2016-06-08

VGH

366

IC50

nM

5AAA

1

1.73

experimental

10.1056/NEJMOA1508887

Spodoptera frugiperda

Homo sapiens

ALK TYROSINE KINASE RECEPTOR

1

VGH

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4

HSA

450.345

4,532

5OPC

X-RAY DIFFRACTION

2017-08-09

2017-10-18

A1Z

29,000

IC50

nM

5OPC

12

2.3

experimental

10.1039/c7sc02103h

Escherichia coli

Homo sapiens

Hypoxia-inducible factor 1-alpha inhibitor

1

A1Z

Vadadustat

c1cc(cc(c1)Cl)c2cc(c(nc2)C(=O)NCC(=O)O)O

HSA

306.705

4,533

6QGS

X-RAY DIFFRACTION

2019-01-12

2020-02-05

null

6QGS

3

2.755

experimental

10.1038/s41589-021-00753-2

Escherichia coli

Homo sapiens

Acyl-protein thioesterase 1

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

4,535

6VXH

ELECTRON MICROSCOPY

2020-02-21

2020-05-13

STI

500

IC50

nM

6VXH

3

4

experimental

10.1038/s41467-020-16155-2

Homo sapiens

Broad substrate specificity ATP-binding cassette transporter ABCG2

1

CLR

CHOLESTEROL

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

HSA

386.664

4,541

7FCG

X-RAY DIFFRACTION

2021-07-14

2022-07-20

null

7FCG

3

1.19

experimental

null

Escherichia coli

Homo sapiens

Fatty acid-binding protein, heart

1

IMN

INDOMETHACIN

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

HSA

357.793

4,542

7FCG

X-RAY DIFFRACTION

2021-07-14

2022-07-20

null

7FCG

3

1.19

experimental

null

Escherichia coli

Homo sapiens

Fatty acid-binding protein, heart

1

P6G

HEXAETHYLENE GLYCOL

C(COCCOCCOCCOCCOCCO)O

HSA

282.333

4,543

7OWU

X-RAY DIFFRACTION

2021-06-18

2022-12-21

null

7OWU

9

2.08

experimental

10.1016/j.jmb.2022.167843

null

Homo sapiens

ALA-ASN-CYS-PHE-SER-LYS-PRO-ARG

2

COA

COENZYME A

CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O

HSA

767.541

4,546

8PYV

X-RAY DIFFRACTION

2023-07-26

2023-10-25

null

8PYV

3

1.77

experimental

10.1038/s42004-023-01014-0

Spodoptera frugiperda

Homo sapiens

Prostaglandin E synthase

1

48T

L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine

c1ccc(cc1)c2ccc(cc2)C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

HSA

501.561

4,547

8PYV

X-RAY DIFFRACTION

2023-07-26

2023-10-25

null

8PYV

3

1.77

experimental

10.1038/s42004-023-01014-0

Spodoptera frugiperda

Homo sapiens

Prostaglandin E synthase

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

4,552

2VN0

X-RAY DIFFRACTION

2008-01-30

2008-04-29

null

2VN0

3

2.7

experimental

10.1074/jbc.M802180200

Escherichia coli DH5[alpha]

Homo sapiens

CYTOCHROME P450 2C8

1

HEM

PROTOPORPHYRIN IX CONTAINING FE

Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O

HSA

616.499

4,553

2VN0

X-RAY DIFFRACTION

2008-01-30

2008-04-29

null

2VN0

3

2.7

experimental

10.1074/jbc.M802180200

Escherichia coli DH5[alpha]

Homo sapiens

CYTOCHROME P450 2C8

1

TDZ

(5R)-5-(4-{[(2R)-6-HYDROXY-2,5,7,8-TETRAMETHYL-3,4-DIHYDRO-2H-CHROMEN-2-YL]METHOXY}BENZYL)-1,3-THIAZOLIDINE-2,4-DIONE

Cc1c(c2c(c(c1O)C)CCC(O2)(C)COc3ccc(cc3)CC4C(=O)NC(=O)S4)C

HSA

441.549

4,554

2VN0

X-RAY DIFFRACTION

2008-01-30

2008-04-29

null

2VN0

3

2.7

experimental

10.1074/jbc.M802180200

Escherichia coli DH5[alpha]

Homo sapiens

CYTOCHROME P450 2C8

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

4,555

2XP2

X-RAY DIFFRACTION

2010-08-24

2010-09-15

VGH

22,840

EC50

nM

2XP2

1

1.9

experimental

10.1021/JM2007613

Spodoptera frugiperda

Homo sapiens

TYROSINE-PROTEIN KINASE RECEPTOR

1

VGH

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4

HSA

450.345

4,640

3KXC

X-RAY DIFFRACTION

2009-12-02

2010-04-21

null

3KXC

1

2

experimental

10.1007/s00018-010-0358-y

Escherichia coli

Homo sapiens

Trafficking protein particle complex subunit 6B

2

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

4,642

4ANS

X-RAY DIFFRACTION

2012-03-22

2013-03-27

VGH

1,540

IC50

nM

4ANS

1

1.85

experimental

null

Spodoptera frugiperda

Homo sapiens

ALK TYROSINE KINASE RECEPTOR

1

VGH

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4

HSA

450.345

4,727

4DL4

X-RAY DIFFRACTION

2012-02-05

2012-05-09

null

4DL4

5

2

experimental

10.1073/pnas.1202681109

null

DNA (5'-D(*TP*AP*GP*TP*GP*TP*GP*AP*G)-3')

3

0KX

2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine

C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O

HSA

466.173

4,734

5AAC

X-RAY DIFFRACTION

2015-07-23

2016-06-08

VGH

20

IC50

nM

5AAC

1

1.7

experimental

10.1056/NEJMOA1508887

Spodoptera frugiperda

Homo sapiens

ALK TYROSINE KINASE RECEPTOR

1

VGH

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4

HSA

450.345

4,819

5AYF

X-RAY DIFFRACTION

2015-08-20

2016-04-27

C7H

15,000

Ki

nM

5AYF

3

2.005

experimental

10.1021/acs.jmedchem.5b01732

null

Homo sapiens

Histone-lysine N-methyltransferase SETD7

1

SAM

S-ADENOSYLMETHIONINE

C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)n2cnc3c2ncnc3N)O)O

HSA

398.445

4,824

6AQ1

X-RAY DIFFRACTION

2017-08-18

2018-06-13

null

6AQ1

6

1.40000091

experimental

10.1016/j.ejmech.2018.04.050

Escherichia coli

Homo sapiens

Fatty acid-binding protein, heart

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

4,828

6HGL

X-RAY DIFFRACTION

2018-08-23

2019-05-29

null

6HGL

1

1.92

experimental

10.1016/j.jsb.2019.05.006

Escherichia coli BL21(DE3)

Homo sapiens

Alpha-1-antichymotrypsin

2

TES

TESTOSTERONE

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

HSA

288.431

4,833

7N7O

X-RAY DIFFRACTION

2021-06-10

2021-06-30

LQQ

208

IC50

nM

7N7O

3

2.7

experimental

10.1073/pnas.2002486118

Escherichia coli

Homo sapiens

Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha

1

LQQ

6-ACETYL-8-CYCLOPENTYL-5-METHYL-2-[(5-PIPERAZIN-1-YLPYRIDIN-2-YL)AMINO]PYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE

CC1=C(C(=O)N(c2c1cnc(n2)Nc3ccc(cn3)N4CCNCC4)C5CCCC5)C(=O)C

HSA

447.543

4,839

7SB5

ELECTRON MICROSCOPY

2021-09-23

2022-05-04

null

7SB5

34

4.2

experimental

10.1126/sciadv.abn2911

null

Homo sapiens

Human polyclonal Fab model with polyalanine backbone - Heavy chain

2

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

4,841

7VRI

X-RAY DIFFRACTION

2021-10-23

2023-02-01

null

7VRI

1

1.5

experimental

10.1107/S2059798323005211

Escherichia coli BL21(DE3)

Homo sapiens

Bromodomain-containing protein 2

1

AC2

9-HYROXYETHOXYMETHYLGUANINE

c1nc2c(n1COCCO)N=C(NC2=O)N

HSA

225.208

4,842

8GOF

ELECTRON MICROSCOPY

2022-08-24

2022-10-05

LYA

138

IC50

nM

8GOF

1

3

experimental

10.1038/s41586-022-05452-z

Spodoptera frugiperda

Homo sapiens

Reduced folate transporter

1

LYA

2-{4-[2-(2-AMINO-4-OXO-4,7-DIHYDRO-3H-PYRROLO[2,3-D]PYRIMIDIN-5-YL)-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID

c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)NC(CCC(=O)O)C(=O)O

HSA

427.417

4,845

8HLJ

X-RAY DIFFRACTION

2022-11-30

2024-05-01

09L

1

IC50

nM

8HLJ

2

2.24

experimental

10.1016/j.bioorg.2025.108471

Escherichia coli

Homo sapiens

Poly [ADP-ribose] polymerase 2

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

4,868

8Z36

X-RAY DIFFRACTION

2024-04-14

2024-11-27

null

8Z36

3

2.63

experimental

10.1021/acschembio.4c00541

Escherichia coli

Homo sapiens

E3 ubiquitin-protein ligase RNF31

1

SRE

(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

CNC1CCC(c2c1cccc2)c3ccc(c(c3)Cl)Cl

HSA

306.236

4,871

5XPR

X-RAY DIFFRACTION

2017-06-04

2017-08-16

K86

102

Ki

nM

5XPR

5

3.6

experimental

10.1038/nsmb.3450

Spodoptera frugiperda

Homo sapiens, Tequatrovirus T4

Endothelin B receptor,Endolysin,Endothelin B receptor

1

K86

4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide

CC(C)(C)c1ccc(cc1)S(=O)(=O)Nc2c(c(nc(n2)c3ncccn3)OCCO)Oc4ccccc4OC

HSA

551.625

4,881

6K1Q

X-RAY DIFFRACTION

2019-05-11

2019-07-17

D2U

1

Ki

nM

6K1Q

13

2.7

experimental

10.1038/s42003-019-0482-7

Spodoptera frugiperda

Homo sapiens, Tequatrovirus T4

Endothelin B receptor,Endolysin,Endothelin B receptor

1

D2U

(2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid

Cc1cc(cc(c1)C(=O)N(C)C(Cc2ccc(cc2)c3ccccc3)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C

HSA

573.693

4,884

6UYG

X-RAY DIFFRACTION

2019-11-13

2020-04-22

null

6UYG

2

3.375

experimental

10.1126/sciadv.aaz6225

Escherichia coli

Streptococcus sp.

Immunoglobulin G-binding protein G

6

NAG

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

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

HSA

221.209

4,891

3R58

X-RAY DIFFRACTION

2011-03-18

2012-03-28

NPS

180

IC50

nM

3R58

6

2.3

experimental

10.1371/journal.pone.0043965

Escherichia coli BL21(DE3)

Homo sapiens

Aldo-keto reductase family 1 member C3

1

NAP

NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N

HSA

743.409

4,897

5X93

X-RAY DIFFRACTION

2017-03-05

2017-08-16

null

5X93

18

2.2

experimental

10.1038/nsmb.3450

Spodoptera frugiperda

Homo sapiens, Tequatrovirus T4

Endothelin B receptor,Endolysin,Endothelin B receptor

1

K87

3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-N-(2,6-dimethylphenyl)propanamide

Cc1cccc(c1NC(=O)CCOc2c(c(nc(n2)c3ncccn3)NS(=O)(=O)c4ccc(cc4)C(C)(C)C)Oc5ccccc5OC)C

HSA

682.803

4,898

5X93

X-RAY DIFFRACTION

2017-03-05

2017-08-16

null

5X93

18

2.2

experimental

10.1038/nsmb.3450

Spodoptera frugiperda

Homo sapiens, Tequatrovirus T4

Endothelin B receptor,Endolysin,Endothelin B receptor

1

OLC

(2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate

CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O

HSA

356.547

4,899

5X93

X-RAY DIFFRACTION

2017-03-05

2017-08-16

null

5X93

18

2.2

experimental

10.1038/nsmb.3450

Spodoptera frugiperda

Homo sapiens, Tequatrovirus T4

Endothelin B receptor,Endolysin,Endothelin B receptor

1

CLR

CHOLESTEROL

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

HSA

386.664

4,901

6IGL

X-RAY DIFFRACTION

2018-09-25

2018-11-21

null

6IGL

8

2.7

experimental

10.1038/s41467-018-07094-0

null

Homo sapiens

IRL1620

2

CIT

CITRIC ACID

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

HSA

192.123

4,915

4ANQ

X-RAY DIFFRACTION

2012-03-21

2013-03-27

VGH

0.74

Ki

nM

4ANQ

1

1.76

experimental

10.1021/JM401805H

Spodoptera frugiperda

Homo sapiens

ALK TYROSINE KINASE RECEPTOR

1

VGH

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine

CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4

HSA

450.345

5,001

4O8Z

X-RAY DIFFRACTION

2013-12-31

2015-04-22

BBI

3,250

EC50

nM

4O8Z

2

experimental

null

Escherichia coli BL21

Homo sapiens

NAD-dependent protein deacetylase sirtuin-3, mitochondrial

1

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

5,002

5MVS

X-RAY DIFFRACTION

2017-01-17

2017-03-22

ADN

100,000

IC50

nM

5MVS

5

2.18

experimental

10.1021/acsmedchemlett.6b00519

Escherichia coli

Homo sapiens

Histone-lysine N-methyltransferase, H3 lysine-79 specific

1

ADN

ADENOSINE

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

HSA

267.245

5,003

5MVS

X-RAY DIFFRACTION

2017-01-17

2017-03-22

ADN

100,000

IC50

nM

5MVS

5

2.18

experimental

10.1021/acsmedchemlett.6b00519

Escherichia coli

Homo sapiens

Histone-lysine N-methyltransferase, H3 lysine-79 specific

1

5JJ

N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine

CCC#CCN(c1ccc2c(c1)c(ccn2)N)c3c(cccc3Cl)Cl

HSA

370.283

5,004

5MVS

X-RAY DIFFRACTION

2017-01-17

2017-03-22

ADN

100,000

IC50

nM

5MVS

5

2.18

experimental

10.1021/acsmedchemlett.6b00519

Escherichia coli

Homo sapiens

Histone-lysine N-methyltransferase, H3 lysine-79 specific

1

TLA

L(+)-TARTARIC ACID

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

HSA

150.086

5,005

5O9V

X-RAY DIFFRACTION

2017-06-20

2018-06-27

null

5O9V

11

2.201

experimental

10.1038/s41589-018-0077-5

null

Homo sapiens

Apoptosis-inducing factor 3

2

COA

COENZYME A

CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O

HSA

767.541

5,009

7AB1

X-RAY DIFFRACTION

2020-09-05

2020-10-28

null

7AB1

6

1.93

experimental

10.1042/BCJ20200735

Escherichia coli BL21(DE3)

Homo sapiens

Tyrosine-protein kinase Mer

1

C6F

6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

CCc1c(nc(c(n1)C(=O)N)Nc2ccc(c(c2)OC)N3CCC(CC3)N4CCN(CC4)C)NC5CCOCC5

HSA

552.724

5,012

7FC4

X-RAY DIFFRACTION

2021-07-13

2022-07-13

null

7FC4

4

1.5

experimental

null

Escherichia coli

Homo sapiens

Fatty acid-binding protein, heart

1

IBP

IBUPROFEN

CC(C)Cc1ccc(cc1)C(C)C(=O)O

HSA

206.285

5,013

7FC4

X-RAY DIFFRACTION

2021-07-13

2022-07-13

null

7FC4

4

1.5

experimental

null

Escherichia coli

Homo sapiens

Fatty acid-binding protein, heart

1

P6G

HEXAETHYLENE GLYCOL

C(COCCOCCOCCOCCOCCO)O

HSA

282.333

5,015

7Q1U

ELECTRON MICROSCOPY

2021-10-21

2022-06-08

null

7Q1U

6

2.7

experimental

10.1016/j.molcel.2021.11.018

Escherichia coli

Escherichia coli K-12

Megabody 177

2

CLR

CHOLESTEROL

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

HSA

386.664

5,020

7RL2

X-RAY DIFFRACTION

2021-07-23

2021-10-06

null

7RL2

5

2.23

experimental

10.3390/ijms221910206

Escherichia coli

Homo sapiens

Cytochrome P450 2C9

1

HEM

PROTOPORPHYRIN IX CONTAINING FE

Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O

HSA

616.499

5,021

7RL2

X-RAY DIFFRACTION

2021-07-23

2021-10-06

null

7RL2

5

2.23

experimental

10.3390/ijms221910206

Escherichia coli

Homo sapiens

Cytochrome P450 2C9

1

LSN

[2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl

HSA

422.92

5,024

8AU5

X-RAY DIFFRACTION

2022-08-25

2023-09-06

3.00E+08

3

IC50

nM

8AU5

5

2.72

experimental

10.1016/j.jbc.2023.105328

Spodoptera frugiperda

Homo sapiens

Hepatocyte growth factor receptor

1

3.00E+08

3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile

CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N

HSA

492.583

5,031

8PC4

X-RAY DIFFRACTION

2023-06-09

2024-06-26

null

8PC4

17

2.85

experimental

10.1016/j.chembiol.2025.01.008

Escherichia phage EcSzw-2

Homo sapiens

N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D

1

3PE

1,2-Distearoyl-sn-glycerophosphoethanolamine

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

HSA

748.08

5,032

8PC4

X-RAY DIFFRACTION

2023-06-09

2024-06-26

null

8PC4

17

2.85

experimental

10.1016/j.chembiol.2025.01.008

Escherichia phage EcSzw-2

Homo sapiens

N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D

1

DXC

(3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID

CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

HSA

392.58

5,033

8PC4

X-RAY DIFFRACTION

2023-06-09

2024-06-26

null

8PC4

17

2.85

experimental

10.1016/j.chembiol.2025.01.008

Escherichia phage EcSzw-2

Homo sapiens

N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D

1

HCZ

6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide

c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2

HSA

297.745

5,034

8SC6

ELECTRON MICROSCOPY

2023-04-04

2023-10-18

VIB

4,354,000

IC50

nM

8SC6

1

3.13

experimental

10.1038/s41467-023-42086-9

Homo sapiens

Solute carrier family 22 member 1

1

VIB

3-(4-AMINO-2-METHYL-PYRIMIDIN-5-YLMETHYL)-5-(2-HYDROXY-ETHYL)-4-METHYL-THIAZOL-3-IUM

Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO

HSA

265.362

5,035

8VX0

X-RAY DIFFRACTION

2024-02-02

2024-06-12

null

8VX0

5

3.05

experimental

10.1016/j.jinorgbio.2024.112622

Escherichia coli

Homo sapiens

Cytochrome P450 2C9

1

LSN

[2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl

HSA

422.92

5,037

8VX0

X-RAY DIFFRACTION

2024-02-02

2024-06-12

null

8VX0

5

3.05

experimental

10.1016/j.jinorgbio.2024.112622

Escherichia coli

Homo sapiens

Cytochrome P450 2C9

1

HEM

PROTOPORPHYRIN IX CONTAINING FE

Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O

HSA

616.499

5,039

9F4G

X-RAY DIFFRACTION

2024-04-27

2024-05-08

null

9F4G

1

1.4

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

SZE

4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one

CN1CCN(CC1=O)c2c(cccn2)F

HSA

209.224

5,040

9F4H

X-RAY DIFFRACTION

2024-04-27

2024-05-08

null

9F4H

2

1.4

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

NUY

[4-(propan-2-yl)piperazin-1-yl](thiophen-2-yl)methanone

CC(C)N1CCN(CC1)C(=O)c2cccs2

HSA

238.356

5,042

9F4W

X-RAY DIFFRACTION

2024-04-28

2024-05-08

null

9F4W

1

1.6

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

O0M

1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol

CC(C)c1ccc(cc1)CN2CCC(CC2)O

HSA

233.355

5,043

9F4Y

X-RAY DIFFRACTION

2024-04-28

2024-05-08

null

9F4Y

1

1.4

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

W0S

1-(3,4,5-trimethoxyphenyl)methanamine

COc1cc(cc(c1OC)OC)CN

HSA

197.234

5,044

9F7H

X-RAY DIFFRACTION

2024-05-03

2024-05-15

null

9F7H

1

1.43

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

JFM

N-(2-phenylethyl)methanesulfonamide

CS(=O)(=O)NCCc1ccccc1

HSA

199.275

5,046

9GU6

X-RAY DIFFRACTION

2024-09-19

2025-11-19

null

9GU6

50

1.93

experimental

10.1021/acs.jmedchem.5c01626

Escherichia coli

Homo sapiens

Neuronal calcium sensor 1

1

117

7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID

CC(C)c1c(c(c(n1CCC(CC(CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4

HSA

558.65

5,052

9HQL

X-RAY DIFFRACTION

2024-12-16

2024-12-25

null

9HQL

1

1.75

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

VZM

N-(6-methoxypyridin-3-yl)-N'-thiophen-2-ylurea

COc1ccc(cn1)NC(=O)Nc2cccs2

HSA

249.295

5,053

9J40

ELECTRON MICROSCOPY

2024-08-08

2025-04-02

null

9J40

14

3.4

experimental

10.1038/s41467-025-58087-9

Homo sapiens

Nomascus leucogenys, Homo sapiens

G protein-coupled receptor 155,Lysosomal cholesterol signaling protein fusion protein

1

POV

(2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC

HSA

760.091

5,054

9J40

ELECTRON MICROSCOPY

2024-08-08

2025-04-02

null

9J40

14

3.4

experimental

10.1038/s41467-025-58087-9

Homo sapiens

Nomascus leucogenys, Homo sapiens

G protein-coupled receptor 155,Lysosomal cholesterol signaling protein fusion protein

1

IOS

3-SULFOOXY-1H-INDOLE

c1ccc2c(c1)c(c[nH]2)OS(=O)(=O)O

HSA

213.214

5,055

9J40

ELECTRON MICROSCOPY

2024-08-08

2025-04-02

null

9J40

14

3.4

experimental

10.1038/s41467-025-58087-9

Homo sapiens

Nomascus leucogenys, Homo sapiens

G protein-coupled receptor 155,Lysosomal cholesterol signaling protein fusion protein

1

NAG

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

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

HSA

221.209

5,056

9J40

ELECTRON MICROSCOPY

2024-08-08

2025-04-02

null

9J40

14

3.4

experimental

10.1038/s41467-025-58087-9

Homo sapiens

Nomascus leucogenys, Homo sapiens

G protein-coupled receptor 155,Lysosomal cholesterol signaling protein fusion protein

1

TRP

TRYPTOPHAN

c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N

HSA

204.229

5,057

9J40

ELECTRON MICROSCOPY

2024-08-08

2025-04-02

null

9J40

14

3.4

experimental

10.1038/s41467-025-58087-9

Homo sapiens

Nomascus leucogenys, Homo sapiens

G protein-coupled receptor 155,Lysosomal cholesterol signaling protein fusion protein

1

CLR

CHOLESTEROL

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

HSA

386.664

5,059

9OHS

X-RAY DIFFRACTION

2025-05-05

2025-07-02

null

9OHS

2

3.072

experimental

10.1101/2025.05.06.652568

Escherichia coli BL21

Homo sapiens

Alpha-ketoglutarate-dependent dioxygenase FTO

1

ASC

ASCORBIC ACID

C(C(C1C(=C(C(=O)O1)O)O)O)O

HSA

176.124

5,060

3L3O

X-RAY DIFFRACTION

2009-12-17

2010-08-04

null

3L3O

2

3.405

experimental

10.1016/j.jmb.2010.07.029

null

Homo sapiens

Complement C3

4

NAG

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

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

HSA

221.209

5,071

2CFH

X-RAY DIFFRACTION

2006-02-21

2006-07-12

null

2CFH

2

2.3

experimental

10.1016/J.JMB.2006.06.012

Escherichia coli BL21(DE3)

Homo sapiens

TRAFFICKING PROTEIN PARTICLE COMPLEX SUBUNIT 6B

2

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

5,090

4IMA

X-RAY DIFFRACTION

2013-01-02

2013-01-23

null

4IMA

14

1.954

experimental

10.1021/bi301341r

Escherichia coli

Homo sapiens

Pyruvate kinase

1

FLC

CITRATE ANION

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

HSA

189.099

5,091

4IMA

X-RAY DIFFRACTION

2013-01-02

2013-01-23

null

4IMA

14

1.954

experimental

10.1021/bi301341r

Escherichia coli

Homo sapiens

Pyruvate kinase

1

FBP

1,6-di-O-phosphono-beta-D-fructofuranose

C(C1C(C(C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O

HSA

340.114

5,093

4IMA

X-RAY DIFFRACTION

2013-01-02

2013-01-23

null

4IMA

14

1.954

experimental

10.1021/bi301341r

Escherichia coli

Homo sapiens

Pyruvate kinase

1

ADN

ADENOSINE

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

HSA

267.245

5,095

4K87

X-RAY DIFFRACTION

2013-04-18

2013-10-09

null

4K87

3

2.301

experimental

10.1107/S0907444913020556

Escherichia coli

Homo sapiens

Proline--tRNA ligase

1

ADN

ADENOSINE

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

HSA

267.245

5,097

4R1V

X-RAY DIFFRACTION

2014-08-07

2015-03-18

3.00E+08

100

IC50

nM

4R1V

4

1.2

experimental

10.1016/j.bmcl.2015.02.002

Spodoptera frugiperda

Homo sapiens

Hepatocyte growth factor receptor

1

3.00E+08

3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile

CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N

HSA

492.583

5,103

5JKW

X-RAY DIFFRACTION

2016-04-26

2017-04-26

TES

600

Ki

nM

5JKW

2

3

experimental

10.1016/j.jsbmb.2018.02.009

null

Homo sapiens

Aromatase

1

HEM

PROTOPORPHYRIN IX CONTAINING FE

Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O

HSA

616.499

5,104

5JKW

X-RAY DIFFRACTION

2016-04-26

2017-04-26

TES

600

Ki

nM

5JKW

2

3

experimental

10.1016/j.jsbmb.2018.02.009

null

Homo sapiens

Aromatase

1

TES

TESTOSTERONE

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

HSA

288.431

5,106

6R7D

X-RAY DIFFRACTION

2019-03-28

2019-08-28

JUQ

50

IC50

nM

6R7D

64

2.35

experimental

10.1021/acs.jmedchem.9b00555

Komagataella pastoris

Homo sapiens

Leukotriene C4 synthase

1

JUQ

(1~{S},2~{S})-2-[5-[cyclopropylmethyl(naphthalen-1-yl)amino]-4-methoxy-pyrimidin-2-yl]carbonylcyclopropane-1-carboxylic acid

COc1c(cnc(n1)C(=O)C2CC2C(=O)O)N(CC3CC3)c4cccc5c4cccc5

HSA

417.465

5,108

6R7D

X-RAY DIFFRACTION

2019-03-28

2019-08-28

JUQ

50

IC50

nM

6R7D

64

2.35

experimental

10.1021/acs.jmedchem.9b00555

Komagataella pastoris

Homo sapiens

Leukotriene C4 synthase

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

5,109

6R7D

X-RAY DIFFRACTION

2019-03-28

2019-08-28

JUQ

50

IC50

nM

6R7D

64

2.35

experimental

10.1021/acs.jmedchem.9b00555

Komagataella pastoris

Homo sapiens

Leukotriene C4 synthase

1

LMT

DODECYL-BETA-D-MALTOSIDE

CCCCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O

HSA

510.621

5,110

8AU3

X-RAY DIFFRACTION

2022-08-25

2023-09-06

3.00E+08

3

IC50

nM

8AU3

4

2.26

experimental

10.1016/j.jbc.2023.105328

Spodoptera frugiperda

Homo sapiens

Hepatocyte growth factor receptor

1

PG4

TETRAETHYLENE GLYCOL

C(COCCOCCOCCO)O

HSA

194.227

5,116

8AW1

X-RAY DIFFRACTION

2022-08-29

2023-09-06

3.00E+08

1

IC50

nM

8AW1

2

2.14

experimental

10.1016/j.jbc.2023.105328

Spodoptera frugiperda

Homo sapiens

Hepatocyte growth factor receptor

1

3.00E+08

3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile

CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N

HSA

492.583

5,127

8JU0

ELECTRON MICROSCOPY

2023-06-23

2024-03-27

null

8JU0

1

2.98

experimental

10.1038/s41421-024-00664-1

Spodoptera frugiperda

Homo sapiens

Solute carrier family 22 member 1

1

SNL

SPIRONOLACTONE

CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C

HSA

416.583

5,128

8PM6

ELECTRON MICROSCOPY

2023-06-28

2023-11-22

GBM

1,500

IC50

nM

8PM6

9

3.22

experimental

10.1038/s41467-023-43109-1

Homo sapiens

Bile salt export pump

1

GBM

5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide

COc1ccc(cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3)Cl

HSA

494.013

5,136

8SC2

ELECTRON MICROSCOPY

2023-04-04

2023-10-18

C9F

12,400

IC50

nM

8SC2

1

3.36

experimental

10.1038/s41467-023-42086-9

Homo sapiens

Solute carrier family 22 member 1

1

C9F

Diltiazem

CC(=O)OC1C(Sc2ccccc2N(C1=O)CCN(C)C)c3ccc(cc3)OC

HSA

414.527

5,137

8VZ7

X-RAY DIFFRACTION

2024-02-11

2024-06-12

null

8VZ7

5

2.53

experimental

10.1016/j.jinorgbio.2024.112622

Escherichia coli

Homo sapiens

Cytochrome P450 2C9

1

HEM

PROTOPORPHYRIN IX CONTAINING FE

Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O

HSA

616.499

5,138

8VZ7

X-RAY DIFFRACTION

2024-02-11

2024-06-12

null

8VZ7

5

2.53

experimental

10.1016/j.jinorgbio.2024.112622

Escherichia coli

Homo sapiens

Cytochrome P450 2C9

1

LSN

[2-butyl-5-chloranyl-3-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol

CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4n[nH]nn4)CO)Cl

HSA

422.92

5,139

8VZ7

X-RAY DIFFRACTION

2024-02-11

2024-06-12

null

8VZ7

5

2.53

experimental

10.1016/j.jinorgbio.2024.112622

Escherichia coli

Homo sapiens

Cytochrome P450 2C9

1

FRU

beta-D-fructofuranose

C(C1C(C(C(O1)(CO)O)O)O)O

HSA

180.156

5,141

9F4L

X-RAY DIFFRACTION

2024-04-28

2024-05-08

null

9F4L

1

1.4

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

WGP

N,N-dimethyl-N~2~-phenylglycinamide

CN(C)C(=O)CNc1ccccc1

HSA

178.235

5,142

9F4N

X-RAY DIFFRACTION

2024-04-28

2024-05-08

null

9F4N

1

1.4

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

O3J

1-[4-(3-phenylpropyl)piperazin-1-yl]ethan-1-one

CC(=O)N1CCN(CC1)CCCc2ccccc2

HSA

246.354

5,143

9F4P

X-RAY DIFFRACTION

2024-04-28

2024-05-08

null

9F4P

1

1.4

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

Q49

(3S)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one

CN1CCC(C1=O)Oc2cccc(c2)F

HSA

209.22

5,144

9F4T

X-RAY DIFFRACTION

2024-04-28

2024-05-08

null

9F4T

1

1.42

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

WZY

N-(4-methoxyphenyl)glycinamide

COc1ccc(cc1)NC(=O)CN

HSA

180.207

5,145

9F4X

X-RAY DIFFRACTION

2024-04-28

2024-05-08

null

9F4X

1

1.6

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

HWH

~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide

CC(=O)NCCc1c[nH]c2c1cc(cc2)F

HSA

220.247

5,146

9F51

X-RAY DIFFRACTION

2024-04-28

2024-05-08

null

9F51

1

1.5

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

A1H9V

~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide

CN(C)S(=O)(=O)c1c[nH]nc1

HSA

175.213

5,149

9F55

X-RAY DIFFRACTION

2024-04-28

2024-05-08

null

9F55

2

1.55

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

A1H9U

~{N}-(3-azanyl-2-methyl-phenyl)propanamide

CCC(=O)Nc1cccc(c1C)N

HSA

178.235

5,150

9F5E

X-RAY DIFFRACTION

2024-04-28

2024-05-08

null

9F5E

1

1.45

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

JFP

N-(4-methyl-1,3-thiazol-2-yl)propanamide

CCC(=O)Nc1nc(cs1)C

HSA

170.237

5,151

9F5G

X-RAY DIFFRACTION

2024-04-28

2024-05-08

null

9F5G

1

1.8

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

Z9I

1-[(2R)-1-(methanesulfonyl)pyrrolidin-2-yl]methanamine

CS(=O)(=O)N1CCCC1CN

HSA

178.257

5,152

9F5K

X-RAY DIFFRACTION

2024-04-29

2024-05-08

null

9F5K

1

1.7

experimental

10.1016/j.jbc.2025.108335

Escherichia coli BL21(DE3)

Homo sapiens

Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed

1

ONQ

~{N}-(2-azanyl-2-oxidanylidene-ethyl)-4-methoxy-benzamide

COc1ccc(cc1)C(=O)NCC(=O)N

HSA

208.217