RosettaCommons/BELKA-DEL-Experimental-BenchmarkData

5,615

8W0Z

X-RAY DIFFRACTION

2024-02-14

2024-06-19

null

8W0Z

16

2

experimental

10.1038/s41598-024-63027-6

Escherichia coli BL21(DE3)

Homo sapiens

Long-chain specific acyl-CoA dehydrogenase, mitochondrial

1

FAD

FLAVIN-ADENINE DINUCLEOTIDE

Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O

HSA

785.557

5,616

8W0Z

X-RAY DIFFRACTION

2024-02-14

2024-06-19

null

8W0Z

16

2

experimental

10.1038/s41598-024-63027-6

Escherichia coli BL21(DE3)

Homo sapiens

Long-chain specific acyl-CoA dehydrogenase, mitochondrial

1

DAO

LAURIC ACID

CCCCCCCCCCCC(=O)O

HSA

200.322

5,666

9VFR

ELECTRON MICROSCOPY

2025-06-11

2025-11-19

null

9VFR

4

2.55

experimental

null

Homo sapiens

Kremen protein 1

5

STE

STEARIC ACID

CCCCCCCCCCCCCCCCCC(=O)O

HSA

284.484

5,671

1FDW

X-RAY DIFFRACTION

1998-01-16

1998-05-27

null

1FDW

1

2.7

experimental

10.1074/jbc.273.14.8145

Spodoptera frugiperda

Homo sapiens

17-BETA-HYDROXYSTEROID DEHYDROGENASE

1

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

5,672

2D06

X-RAY DIFFRACTION

2005-07-25

2005-10-25

EST

1,200

Kd

nM

2D06

4

2.3

experimental

10.1074/jbc.M508289200

Escherichia coli BL21(DE3)

Homo sapiens

Sulfotransferase 1A1

1

A3P

ADENOSINE-3'-5'-DIPHOSPHATE

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

HSA

427.203

5,674

2J1G

X-RAY DIFFRACTION

2006-08-11

2007-01-23

null

2J1G

15

1.95

experimental

10.1038/SJ.EMBOJ.7601500

Trichoplusia ni

Homo sapiens

FICOLIN-2

1

P4C

O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL

C(COCCOCCOCCOCCOCCOCC=O)O

HSA

324.37

5,677

2J1G

X-RAY DIFFRACTION

2006-08-11

2007-01-23

null

2J1G

15

1.95

experimental

10.1038/SJ.EMBOJ.7601500

Trichoplusia ni

Homo sapiens

FICOLIN-2

1

SC2

N-ACETYL-L-CYSTEINE

CC(=O)NC(CS)C(=O)O

HSA

163.198

5,678

3GVU

X-RAY DIFFRACTION

2009-03-31

2009-04-21

STI

60

Kd

nM

3GVU

2

2.05

experimental

null

Trichoplusia ni

Homo sapiens

Tyrosine-protein kinase ABL2

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

5,787

3W1W

X-RAY DIFFRACTION

2012-11-21

2013-10-09

null

3W1W

13

2.006

experimental

10.1124/mol.113.087940

Escherichia coli

Homo sapiens

Ferrochelatase, mitochondrial

1

FES

FE2/S2 (INORGANIC) CLUSTER

S1[Fe]S[Fe]1

HSA

175.824

5,788

3W1W

X-RAY DIFFRACTION

2012-11-21

2013-10-09

null

3W1W

13

2.006

experimental

10.1124/mol.113.087940

Escherichia coli

Homo sapiens

Ferrochelatase, mitochondrial

1

CHD

CHOLIC ACID

CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

HSA

408.579

5,791

4BKJ

X-RAY DIFFRACTION

2013-04-25

2013-05-22

STI

0.794328

Kd

nM

4BKJ

21

1.7

experimental

10.1016/J.JMB.2014.04.014

Spodoptera frugiperda

Homo sapiens

EPITHELIAL DISCOIDIN DOMAIN-CONTAINING RECEPTOR 1

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

5,797

4LV9

X-RAY DIFFRACTION

2013-07-26

2013-09-25

20J

230,000

Kd

nM

4LV9

10

1.807

experimental

10.1016/j.bmcl.2013.08.074

Escherichia coli

Homo sapiens

Nicotinamide phosphoribosyltransferase

1

20J

7-chloro-3-methyl-2H-1,2,4-benzothiadiazine 1,1-dioxide

CC1=Nc2ccc(cc2S(=O)(=O)N1)Cl

HSA

230.676

5,803

5NUB

X-RAY DIFFRACTION

2017-04-28

2018-03-14

null

5NUB

3

1.6

experimental

10.1016/j.bbalip.2018.01.010

null

Homo sapiens

Retinol-binding protein 4

1

DAO

LAURIC ACID

CCCCCCCCCCCC(=O)O

HSA

200.322

5,809

5TE8

X-RAY DIFFRACTION

2016-09-20

2016-12-07

08J

2,470

Ki

nM

5TE8

6

2.7

experimental

10.1073/pnas.1616198114

Escherichia coli BL21(DE3)

Homo sapiens

Cytochrome P450 3A4

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

5,815

8FNG

ELECTRON MICROSCOPY

2022-12-27

2023-08-09

DLU

2.7

IC50

nM

8FNG

8

2.2

experimental

10.1126/sciadv.adg5953

null

Human immunodeficiency virus 1

DNA (25-MER)

3

DLU

(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide

CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCc4ccc(cc4F)F)O

HSA

419.384

5,849

8XOL

ELECTRON MICROSCOPY

2024-01-01

2024-07-17

null

8XOL

11

3.02

experimental

10.1002/1873-3468.14955

Mammalian expression vector Flag-MCS-pcDNA3.1

Homo sapiens

ATP-binding cassette sub-family C member 4

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

5,850

8XOL

ELECTRON MICROSCOPY

2024-01-01

2024-07-17

null

8XOL

11

3.02

experimental

10.1002/1873-3468.14955

Mammalian expression vector Flag-MCS-pcDNA3.1

Homo sapiens

ATP-binding cassette sub-family C member 4

1

DU0

2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OCCC(CO)CO)C)C)C)OC1

HSA

516.763

5,851

8XOL

ELECTRON MICROSCOPY

2024-01-01

2024-07-17

null

8XOL

11

3.02

experimental

10.1002/1873-3468.14955

Mammalian expression vector Flag-MCS-pcDNA3.1

Homo sapiens

ATP-binding cassette sub-family C member 4

1

ANP

PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER

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

HSA

506.198

5,852

8Y2E

ELECTRON MICROSCOPY

2024-01-25

2024-08-14

null

8Y2E

3

3.03

experimental

10.1038/s41586-024-07796-0

Homo sapiens

Sodium-dependent dopamine transporter

1

NAG

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

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

HSA

221.209

5,853

8Y2E

ELECTRON MICROSCOPY

2024-01-25

2024-08-14

null

8Y2E

3

3.03

experimental

10.1038/s41586-024-07796-0

Homo sapiens

Sodium-dependent dopamine transporter

1

CXQ

benztropine

CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4

HSA

307.437

5,877

1Y0X

X-RAY DIFFRACTION

2004-11-16

2004-12-07

T44

240

EC50

nM

1Y0X

7

3.1

experimental

10.1074/jbc.M410124200

Escherichia coli

Homo sapiens

Thyroid hormone receptor beta-1

1

T44

3,5,3',5'-TETRAIODO-L-THYRONINE

c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(C(=O)O)N

HSA

776.872

5,879

5NUA

X-RAY DIFFRACTION

2017-04-28

2018-03-07

null

5NUA

3

1.6

experimental

10.1016/j.bbalip.2018.01.010

null

Homo sapiens

Retinol-binding protein 4

1

DAO

LAURIC ACID

CCCCCCCCCCCC(=O)O

HSA

200.322

5,882

6YG2

X-RAY DIFFRACTION

2020-03-27

2020-08-12

null

6YG2

14

2

experimental

10.1016/j.chembiol.2020.07.014

Escherichia coli BL21(DE3)

Homo sapiens

Dual specificity mitogen-activated protein kinase kinase 7

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

5,883

6YG2

X-RAY DIFFRACTION

2020-03-27

2020-08-12

null

6YG2

14

2

experimental

10.1016/j.chembiol.2020.07.014

Escherichia coli BL21(DE3)

Homo sapiens

Dual specificity mitogen-activated protein kinase kinase 7

1

8.00E+08

1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

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

HSA

442.523

5,886

6YZ4

X-RAY DIFFRACTION

2020-05-06

2020-08-12

null

6YZ4

14

1.7

experimental

10.1016/j.chembiol.2020.07.014

Escherichia coli BL21(DE3)

Homo sapiens

Dual specificity mitogen-activated protein kinase kinase 7

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

5,887

7CCW

X-RAY DIFFRACTION

2020-06-18

2021-01-20

null

7CCW

5

1.4

experimental

10.1107/S2052252520015614

Escherichia coli

Homo sapiens

Death-associated protein kinase 1

1

STL

RESVERATROL

c1cc(ccc1C=Cc2cc(cc(c2)O)O)O

HSA

228.247

5,888

7CCW

X-RAY DIFFRACTION

2020-06-18

2021-01-20

null

7CCW

5

1.4

experimental

10.1107/S2052252520015614

Escherichia coli

Homo sapiens

Death-associated protein kinase 1

1

MES

2-(N-MORPHOLINO)-ETHANESULFONIC ACID

C1COCC[NH+]1CCS(=O)(=O)[O-]

HSA

195.24

5,897

8FNH

ELECTRON MICROSCOPY

2022-12-27

2023-08-09

DLU

2.7

IC50

nM

8FNH

8

2.5

experimental

10.1126/sciadv.adg5953

null

Human immunodeficiency virus 1

DNA (25-MER)

3

DLU

(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide

CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCc4ccc(cc4F)F)O

HSA

419.384

5,904

8FNM

ELECTRON MICROSCOPY

2022-12-27

2023-08-09

DLU

6.8

EC50

nM

8FNM

8

2.8

experimental

10.1126/sciadv.adg5953

null

Human immunodeficiency virus 1

DNA (25-MER)

3

DLU

(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide

CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCc4ccc(cc4F)F)O

HSA

419.384

5,913

8ZBT

ELECTRON MICROSCOPY

2024-04-27

2025-04-09

null

8ZBT

5

3.9

experimental

10.1016/j.celrep.2025.115466

Spodoptera frugiperda

Homo sapiens

ATP-binding cassette sub-family C member 4

1

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

5,914

9UNV

ELECTRON MICROSCOPY

2025-04-24

2025-12-10

null

9UNV

52

3.12

experimental

10.1038/s41586-025-10029-7

Homo sapiens

Organic solute transporter subunit beta

2

76F

(7E,21R,24S)-27-amino-24-hydroxy-18,24-dioxo-19,23,25-trioxa-24lambda~5~-phosphaheptacos-7-en-21-yl (9Z,12E)-octadeca-9,12-dienoate

CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC

HSA

742.032

5,923

1J96

X-RAY DIFFRACTION

2001-05-23

2002-05-23

null

1J96

6

1.25

experimental

10.1074/jbc.M105610200

Escherichia coli

Homo sapiens

3alpha-hydroxysteroid dehydrogenase type 3

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

5,924

1J96

X-RAY DIFFRACTION

2001-05-23

2002-05-23

null

1J96

6

1.25

experimental

10.1074/jbc.M105610200

Escherichia coli

Homo sapiens

3alpha-hydroxysteroid dehydrogenase type 3

1

TES

TESTOSTERONE

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

HSA

288.431

5,926

3GWS

X-RAY DIFFRACTION

2009-04-01

2009-04-28

null

3GWS

1

2.2

experimental

10.1016/j.jmb.2006.05.008

Escherichia coli

Homo sapiens

Thyroid hormone receptor beta

1

T3

3,5,3'TRIIODOTHYRONINE

c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)I)O

HSA

650.976

5,927

4JQA

X-RAY DIFFRACTION

2013-03-20

2014-04-02

ID8

300

Ki

nM

4JQA

11

1.45

experimental

null

Escherichia coli BL21(DE3)

Homo sapiens

Aldo-keto reductase family 1 member C2

1

ID8

2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID

Cc1cccc(c1C)Nc2ccccc2C(=O)O

HSA

241.29

5,933

4JTR

X-RAY DIFFRACTION

2013-03-24

2014-04-02

IBP

42,400

IC50

nM

4JTR

12

1.3

experimental

null

Escherichia coli BL21(DE3)

Homo sapiens

Aldo-keto reductase family 1 member C2

1

IBP

IBUPROFEN

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

HSA

206.285

5,939

4JVL

X-RAY DIFFRACTION

2013-03-25

2013-09-04

null

4JVL

11

1.943

experimental

10.1289/ehp.1306902

Escherichia coli

Homo sapiens

Estrogen sulfotransferase

1

A3P

ADENOSINE-3'-5'-DIPHOSPHATE

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

HSA

427.203

5,940

4JVL

X-RAY DIFFRACTION

2013-03-25

2013-09-04

null

4JVL

11

1.943

experimental

10.1289/ehp.1306902

Escherichia coli

Homo sapiens

Estrogen sulfotransferase

1

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

5,951

5NN4

X-RAY DIFFRACTION

2017-04-08

2017-10-25

null

5NN4

29

1.83

experimental

10.1038/s41467-017-01263-3

Cricetulus griseus

Homo sapiens

Lysosomal alpha-glucosidase

1

SC2

N-ACETYL-L-CYSTEINE

CC(=O)NC(CS)C(=O)O

HSA

163.198

5,954

5NN4

X-RAY DIFFRACTION

2017-04-08

2017-10-25

null

5NN4

29

1.83

experimental

10.1038/s41467-017-01263-3

Cricetulus griseus

Homo sapiens

Lysosomal alpha-glucosidase

1

PGE

TRIETHYLENE GLYCOL

C(COCCOCCO)O

HSA

150.174

5,957

7JUT

X-RAY DIFFRACTION

2020-08-20

2020-09-30

3EW

80

IC50

nM

7JUT

3

3.09

experimental

10.1038/s41586-020-2760-4

Spodoptera frugiperda

Homo sapiens

Kinase suppressor of Ras 2

1

ANP

PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER

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

HSA

506.198

5,967

7JUZ

X-RAY DIFFRACTION

2020-08-20

2020-09-30

3EW

14

IC50

nM

7JUZ

3

3.21

experimental

10.1038/s41586-020-2760-4

Spodoptera frugiperda

Oryctolagus cuniculus

Dual specificity mitogen-activated protein kinase kinase 1

2

ANP

PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER

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

HSA

506.198

5,977

7ORC

X-RAY DIFFRACTION

2021-06-05

2021-09-01

RAL

0.87

Ki

nM

7ORC

18

2.7

experimental

10.1021/acs.jmedchem.1c01125

Escherichia coli K-12

Homo sapiens

Aldehyde oxidase

1

FES

FE2/S2 (INORGANIC) CLUSTER

S1[Fe]S[Fe]1

HSA

175.824

5,983

7RIV

X-RAY DIFFRACTION

2021-07-20

2021-08-25

P06

87

EC50

nM

7RIV

1

2.2

experimental

10.1021/acsmedchemlett.1c00187

Escherichia coli BL21(DE3)

Homo sapiens

Isoform 1C of Nuclear receptor subfamily 1 group I member 2

1

P06

Dabrafenib

CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F

HSA

519.574

5,984

8FND

ELECTRON MICROSCOPY

2022-12-27

2023-08-09

DLU

68

IC50

nM

8FND

8

3

experimental

10.1126/sciadv.adg5953

null

Human immunodeficiency virus 1

DNA (25-MER)

3

DLU

(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide

CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCc4ccc(cc4F)F)O

HSA

419.384

5,991

8FNJ

ELECTRON MICROSCOPY

2022-12-27

2023-08-09

DLU

0.68

IC50

nM

8FNJ

8

2.4

experimental

10.1126/sciadv.adg5953

null

Human immunodeficiency virus 1

DNA (25-MER)

3

DLU

(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide

CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCc4ccc(cc4F)F)O

HSA

419.384

5,998

8FNP

ELECTRON MICROSCOPY

2022-12-28

2023-08-09

DLU

1.5

EC50

nM

8FNP

8

2.2

experimental

10.1126/sciadv.adg5953

null

Human immunodeficiency virus 1

DNA (25-MER)

3

DLU

(4R,12aS)-N-(2,4-difluorobenzyl)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxamide

CC1CCOC2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCc4ccc(cc4F)F)O

HSA

419.384

6,005

8P29

X-RAY DIFFRACTION

2023-05-15

2023-11-22

null

8P29

3

2.06

experimental

10.1016/j.bmcl.2023.129488

Escherichia coli

Homo sapiens

Transcriptional enhancer factor TEF-4

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

6,007

8P29

X-RAY DIFFRACTION

2023-05-15

2023-11-22

null

8P29

3

2.06

experimental

10.1016/j.bmcl.2023.129488

Escherichia coli

Homo sapiens

Transcriptional enhancer factor TEF-4

1

WJC

5-methyl-2-[(3-phenylmethoxyphenyl)amino]benzoic acid

Cc1ccc(c(c1)C(=O)O)Nc2cccc(c2)OCc3ccccc3

HSA

333.387

6,008

8Q3D

X-RAY DIFFRACTION

2023-08-04

2024-08-14

null

8Q3D

11

2.15

experimental

10.1016/j.str.2024.08.001

synthetic construct

unidentified

GNCFSKPR(NH2) inhibitor peptide

3

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

6,012

3OHX

X-RAY DIFFRACTION

2010-08-18

2010-09-01

null

3OHX

2

3.503

experimental

10.1016/j.jmb.2010.07.029

Escherichia coli

Staphylococcus aureus subsp. aureus Mu50

Staphylococcal complement inhibitor

4

NAG

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

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

HSA

221.209

6,016

1A27

X-RAY DIFFRACTION

1998-01-16

1998-05-27

null

1A27

2

1.9

experimental

null

unidentified baculovirus

Homo sapiens

17-BETA-HYDROXYSTEROID-DEHYDROGENASE

1

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

6,017

1A27

X-RAY DIFFRACTION

1998-01-16

1998-05-27

null

1A27

2

1.9

experimental

null

unidentified baculovirus

Homo sapiens

17-BETA-HYDROXYSTEROID-DEHYDROGENASE

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

6,018

1BRP

X-RAY DIFFRACTION

1992-07-27

1994-01-31

null

1BRP

1

2.5

experimental

10.1006/jmbi.1993.1173

null

Homo sapiens

RETINOL BINDING PROTEIN

1

RTL

RETINOL

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C

HSA

286.459

6,019

1FKB

X-RAY DIFFRACTION

1992-07-02

1993-10-31

RAP

20

IC50

nM

1FKB

1

1.7

experimental

null

Homo sapiens

FK506 BINDING 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

6,028

1FKF

X-RAY DIFFRACTION

1991-05-07

1991-07-15

FK5

0.4

Ki

nM

1FKF

1

1.7

experimental

null

Homo sapiens

FK506 BINDING PROTEIN

1

FK5

8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN

CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC

HSA

804.031

6,035

1RBP

X-RAY DIFFRACTION

1990-04-02

1991-07-15

null

1RBP

1

2

experimental

10.1002/prot.340080108

null

Homo sapiens

PLASMA RETINOL-BINDING PROTEIN PRECURSOR

1

RTL

RETINOL

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C

HSA

286.459

6,036

1SKX

X-RAY DIFFRACTION

2004-03-05

2005-03-08

RFP

2,000

EC50

nM

1SKX

1

2.8

experimental

10.1210/me.2004-0346

Escherichia coli

Homo sapiens

Orphan nuclear receptor PXR

1

RFP

RIFAMPICIN

Cc1c(c2c3c4c1OC(C4=O)(OC=CC(C(C(C(C(C(C(C(C=CC=C(C(=O)Nc(c2O)c(c3O)C=NN5CCN(CC5)C)C)C)O)C)O)C)OC(=O)C)C)OC)C)O

HSA

822.953

6,048

1V3Q

X-RAY DIFFRACTION

2003-11-04

2004-01-20

null

1V3Q

4

2.8

experimental

10.1016/j.bbrc.2003.11.179

Escherichia coli

Homo sapiens

Purine nucleoside phosphorylase

1

2DI

9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9-DIHYDRO-6H-PURIN-6-ONE

c1nc2c(n1C3CCC(O3)CO)N=CNC2=O

HSA

236.231

6,050

3VF0

X-RAY DIFFRACTION

2012-01-09

2012-07-25

null

3VF0

14

2.54

experimental

10.1016/j.jmb.2012.06.015

Escherichia coli BL21

Homo sapiens

Ribonucleoprotein PTB-binding 1

2

EPE

4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID

C1CN(CCN1CCO)CCS(=O)(=O)O

HSA

238.309

6,053

3VLN

X-RAY DIFFRACTION

2011-12-02

2012-05-16

null

3VLN

8

1.7

experimental

10.1016/j.jmb.2012.04.014

Escherichia coli

Homo sapiens

Glutathione S-transferase omega-1

1

ASC

ASCORBIC ACID

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

HSA

176.124

6,061

5FHZ

X-RAY DIFFRACTION

2015-12-22

2016-11-02

null

5FHZ

12

2.9

experimental

10.1038/srep35710

Escherichia coli BL21(DE3)

Homo sapiens

Aldehyde dehydrogenase family 1 member A3

1

NAD

NICOTINAMIDE-ADENINE-DINUCLEOTIDE

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

HSA

663.43

6,062

5FHZ

X-RAY DIFFRACTION

2015-12-22

2016-11-02

null

5FHZ

12

2.9

experimental

10.1038/srep35710

Escherichia coli BL21(DE3)

Homo sapiens

Aldehyde dehydrogenase family 1 member A3

1

REA

RETINOIC ACID

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C

HSA

300.442

6,063

5NTY

X-RAY DIFFRACTION

2017-04-28

2018-03-07

null

5NTY

2

experimental

10.1016/j.bbalip.2018.01.010

null

Homo sapiens

Retinol-binding protein 4

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

6,066

5NU2

X-RAY DIFFRACTION

2017-04-28

2018-03-07

null

5NU2

3

1.5

experimental

10.1016/j.bbalip.2018.01.010

null

Homo sapiens

Retinol-binding protein 4

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

6,068

5NU6

X-RAY DIFFRACTION

2017-04-28

2018-03-07

null

5NU6

3

1.68

experimental

10.1016/j.bbalip.2018.01.010

null

Homo sapiens

Retinol-binding protein 4

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

6,070

6EHJ

X-RAY DIFFRACTION

2017-09-13

2019-03-27

null

6EHJ

25

2.1

experimental

10.1038/s41467-020-14847-3

Escherichia coli

Homo sapiens

Glycylpeptide N-tetradecanoyltransferase 1

1

MYA

TETRADECANOYL-COA

CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O

HSA

977.902

6,076

6EHJ

X-RAY DIFFRACTION

2017-09-13

2019-03-27

null

6EHJ

25

2.1

experimental

10.1038/s41467-020-14847-3

Escherichia coli

Homo sapiens

Glycylpeptide N-tetradecanoyltransferase 1

1

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

6,077

6EHJ

X-RAY DIFFRACTION

2017-09-13

2019-03-27

null

6EHJ

25

2.1

experimental

10.1038/s41467-020-14847-3

Escherichia coli

Homo sapiens

Glycylpeptide N-tetradecanoyltransferase 1

1

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

6,082

8P0M

X-RAY DIFFRACTION

2023-05-10

2024-04-10

null

8P0M

11

1.961

experimental

10.1038/s43018-024-00754-9

Escherichia coli 'BL21-Gold(DE3)pLysS AG

Homo sapiens

Transcriptional enhancer factor TEF-5

2

1PG

2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHANOL

COCCOCCOCCOCCOCCO

HSA

252.307

6,086

9DHZ

ELECTRON MICROSCOPY

2024-09-04

2025-07-16

null

9DHZ

8

3.1

experimental

10.1038/s41467-024-53691-7

null

Sus scrofa

Tubulin alpha-1B chain

3

TA1

TAXOL

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C

HSA

853.918

6,096

1BKF

X-RAY DIFFRACTION

1995-10-18

1996-08-01

FK5

0.4

Ki

nM

1BKF

1

1.6

experimental

null

Escherichia coli

Homo sapiens

FK506 BINDING PROTEIN

1

FK5

8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN

CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC

HSA

804.031

6,103

1C9H

X-RAY DIFFRACTION

1999-08-02

2000-08-03

RAP

0.2

Kd

nM

1C9H

1

2

experimental

10.1107/S0907444999016571

Escherichia coli

Homo sapiens

FKBP12.6

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

6,104

1CTP

X-RAY DIFFRACTION

1993-04-08

1994-01-31

null

1CTP

1

2.9

experimental

10.1107/S0907444993002306

null

Homo sapiens

cAMP-dependent protein kinase inhibitor, alpha form

2

MYR

MYRISTIC ACID

CCCCCCCCCCCCCC(=O)O

HSA

228.376

6,106

2FKE

X-RAY DIFFRACTION

1993-01-27

1994-01-31

FK5

1,000

IC50

nM

2FKE

1

1.72

experimental

null

Homo sapiens

FK506 BINDING PROTEIN

1

FK5

8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN

CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC

HSA

804.031

6,114

2M5Q

SOLUTION NMR

2013-03-04

2013-03-27

null

2M5Q

3

null

experimental

null

Homo sapiens

Glucagon

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

6,115

4XUF

X-RAY DIFFRACTION

2015-01-25

2015-04-15

P30

1.4

Kd

nM

4XUF

2

3.2

experimental

10.1371/journal.pone.0121177

unidentified baculovirus

Homo sapiens

Receptor-type tyrosine-protein kinase FLT3

1

P30

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea

CC(C)(C)c1cc(no1)NC(=O)Nc2ccc(cc2)c3cn4c5ccc(cc5sc4n3)OCCN6CCOCC6

HSA

560.68

6,158

4Y03

X-RAY DIFFRACTION

2015-02-05

2015-05-20

null

4Y03

3

1.94

experimental

null

Escherichia coli BL21(DE3)

Homo sapiens

Protein polybromo-1

1

CIT

CITRIC ACID

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

HSA

192.123

6,159

4YVP

X-RAY DIFFRACTION

2015-03-20

2015-11-25

null

4YVP

4

2.6

experimental

10.1016/j.cbi.2015.09.006

Escherichia coli

Homo sapiens

Aldo-keto reductase family 1 member C1

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

6,160

4YVP

X-RAY DIFFRACTION

2015-03-20

2015-11-25

null

4YVP

4

2.6

experimental

10.1016/j.cbi.2015.09.006

Escherichia coli

Homo sapiens

Aldo-keto reductase family 1 member C1

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

6,161

5NU7

X-RAY DIFFRACTION

2017-04-28

2018-03-07

null

5NU7

2

1.5

experimental

10.1016/j.bbalip.2018.01.010

null

Homo sapiens

Retinol-binding protein 4

1

RTL

RETINOL

CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C

HSA

286.459

6,164

5NU8

X-RAY DIFFRACTION

2017-04-28

2018-03-07

null

5NU8

3

1.59

experimental

10.1016/j.bbalip.2018.01.010

null

Homo sapiens

Retinol-binding protein 4

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

6,166

5NU9

X-RAY DIFFRACTION

2017-04-28

2018-03-07

null

5NU9

3

1.5

experimental

10.1016/j.bbalip.2018.01.010

null

Homo sapiens

Retinol-binding protein 4

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

6,167

6HJ2

X-RAY DIFFRACTION

2018-08-31

2020-03-25

P06

87

EC50

nM

6HJ2

2

2.28

experimental

10.1021/acs.jmedchem.1c01354

Escherichia coli BL21(DE3)

Homo sapiens

Nuclear receptor subfamily 1 group I member 2

1

P06

Dabrafenib

CC(C)(C)c1nc(c(s1)c2ccnc(n2)N)c3cccc(c3F)NS(=O)(=O)c4c(cccc4F)F

HSA

519.574

6,169

6MLQ

ELECTRON MICROSCOPY

2018-09-27

2019-05-01

TA1

520

EC50

nM

6MLQ

6

4.2

experimental

10.1016/j.devcel.2019.04.001

Escherichia coli BL21(DE3)

Homo sapiens

Kinesin-like protein KIF7

3

TA1

TAXOL

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)c6ccccc6)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)O)C)OC(=O)C

HSA

853.918

6,174

7TX6

ELECTRON MICROSCOPY

2022-02-07

2022-09-21

MTX

12

IC50

nM

7TX6

2

3.3

experimental

10.1038/s41586-022-05168-0

Homo sapiens

Homo sapiens, Escherichia coli

Reduced folate transporter,Soluble cytochrome b562

1

MTX

METHOTREXATE

CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O

HSA

454.447

6,177

7Z39

X-RAY DIFFRACTION

2022-03-01

2022-10-12

null

7Z39

6

1.6

experimental

10.1107/S2053230X22008767

Escherichia coli BL21(DE3)

Homo sapiens

Casein kinase II subunit alpha

1

ICQ

2-[3-[4-(1~{H}-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-~{N}-propan-2-yl-ethanamide

CC(C)NC(=O)COc1cccc(c1)c2nc3ccccc3c(n2)Nc4ccc5c(c4)cn[nH]5

HSA

452.518

6,179

9EPO

ELECTRON MICROSCOPY

2024-03-19

2024-10-02

null

9EPO

6

1.9

experimental

10.1038/s41467-024-51664-4

Spodoptera frugiperda

Homo sapiens

Frizzled-7

1

Y01

CHOLESTEROL HEMISUCCINATE

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

HSA

486.737

6,180

9EPO

ELECTRON MICROSCOPY

2024-03-19

2024-10-02

null

9EPO

6

1.9

experimental

10.1038/s41467-024-51664-4

Spodoptera frugiperda

Homo sapiens

Frizzled-7

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

6,183

6A93

X-RAY DIFFRACTION

2018-07-11

2019-02-13

null

6A93

9

3

experimental

10.1038/s41594-018-0180-z

Spodoptera frugiperda

Homo sapiens, Escherichia coli

5-hydroxytryptamine receptor 2A,Soluble cytochrome b562

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

6,184

6A93

X-RAY DIFFRACTION

2018-07-11

2019-02-13

null

6A93

9

3

experimental

10.1038/s41594-018-0180-z

Spodoptera frugiperda

Homo sapiens, Escherichia coli

5-hydroxytryptamine receptor 2A,Soluble cytochrome b562

1

CLR

CHOLESTEROL

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

HSA

386.664

6,186

6A93

X-RAY DIFFRACTION

2018-07-11

2019-02-13

null

6A93

9

3

experimental

10.1038/s41594-018-0180-z

Spodoptera frugiperda

Homo sapiens, Escherichia coli

5-hydroxytryptamine receptor 2A,Soluble cytochrome b562

1

1PE

PENTAETHYLENE GLYCOL

C(COCCOCCOCCOCCO)O

HSA

238.28

6,187

6A93

X-RAY DIFFRACTION

2018-07-11

2019-02-13

null

6A93

9

3

experimental

10.1038/s41594-018-0180-z

Spodoptera frugiperda

Homo sapiens, Escherichia coli

5-hydroxytryptamine receptor 2A,Soluble cytochrome b562

1

PLM

PALMITIC ACID

CCCCCCCCCCCCCCCC(=O)O

HSA

256.43

6,188

1BSX

X-RAY DIFFRACTION

1998-08-31

1999-08-26

T3

0.081

Kd

nM

1BSX

2

3.7

experimental

null

Escherichia coli BL21(DE3)

Homo sapiens

PROTEIN (THYROID HORMONE RECEPTOR BETA)

1

T3

3,5,3'TRIIODOTHYRONINE

c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)I)O

HSA

650.976

6,211

1FDT

X-RAY DIFFRACTION

1996-06-28

1997-02-12

null

1FDT

3

2.2

experimental

10.1016/S0969-2126(96)00098-6

unidentified baculovirus

Homo sapiens

17-BETA-HYDROXYSTEROID-DEHYDROGENASE

1

EST

ESTRADIOL

CC12CCC3c4ccc(cc4CCC3C1CCC2O)O

HSA

272.388

6,212

1FDT

X-RAY DIFFRACTION

1996-06-28

1997-02-12

null

1FDT

3

2.2

experimental

10.1016/S0969-2126(96)00098-6

unidentified baculovirus

Homo sapiens

17-BETA-HYDROXYSTEROID-DEHYDROGENASE

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

6,213

1HWK

X-RAY DIFFRACTION

2001-01-09

2001-05-11

117

930

IC50

nM

1HWK

9

2.22

experimental

10.1126/science.1059344

Escherichia coli

Homo sapiens

HMG-COA REDUCTASE

1

ADP

ADENOSINE-5'-DIPHOSPHATE

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

HSA

427.203

6,222

1YA4

X-RAY DIFFRACTION

2004-12-17

2005-08-02

null

1YA4

18

3.2

experimental

10.1016/j.jmb.2005.07.016

Spodoptera frugiperda

Homo sapiens

CES1 protein

1

NAG

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

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

HSA

221.209

6,223

1YA4

X-RAY DIFFRACTION

2004-12-17

2005-08-02

null

1YA4

18

3.2

experimental

10.1016/j.jmb.2005.07.016

Spodoptera frugiperda

Homo sapiens

CES1 protein

1

SIA

N-acetyl-alpha-neuraminic acid

CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O

HSA

309.271

6,225

1YA4

X-RAY DIFFRACTION

2004-12-17

2005-08-02

null

1YA4

18

3.2

experimental

10.1016/j.jmb.2005.07.016

Spodoptera frugiperda

Homo sapiens

CES1 protein

1

CTX

(Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINE

CCC(=C(c1ccccc1)c2ccc(cc2)OCCN(C)C)c3ccccc3

HSA

371.524