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BDBM50071058 (2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydro-picene-2-carboxylic acid::CELASTROL::CHEMBL301982::cid_4274774

SMILES: C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O

InChI Key: InChIKey=SYLIRTRYLBYOBO-JJWQIEBTSA-N

Data: 1 KI  26 IC50  6 Kd  2 EC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 35 hits for monomerid = 50071058   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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 4.20E+3n/an/an/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins by dixon plot

Bioorg Med Chem Lett 20: 1873-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.152
BindingDB Entry DOI: 10.7270/Q28P63CF
More data for this
Ligand-Target Pair
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged TCPTP catalytic domain (1 to 296 residues) expressed in Escherichia coli strain Rosetta2 (DE3) using DiFMU...

J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Monoglyceride lipase (MGL)


(Rattus norvegicus (Rat))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/a37



University of California Irvine



Assay Description
Purified recombinant rat MGL was prepared and enzyme activity was assayed.

Chem Biol 16: 1045-52 (2009)


Article DOI: 10.1016/j.chembiol.2009.09.012
BindingDB Entry DOI: 10.7270/Q2HH6HJ3
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 2.14E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2G15ZB8
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 3.02E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Beta lactamase


(Pseudomonas aeruginosa)		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 3.81E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2XS5T0R
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a>205n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2012)


BindingDB Entry DOI: 10.7270/Q2T15278
More data for this
Ligand-Target Pair
Telomerase reverse transcriptase


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 780n/an/an/an/an/an/a



Anhui Medical University

Curated by ChEMBL


Assay Description
Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-ELISA

Eur J Med Chem 95: 166-73 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.039
BindingDB Entry DOI: 10.7270/Q2W097NH
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/an/an/a 1.10E+3n/an/an/an/a



CytRx Corporation

Curated by ChEMBL


Assay Description
Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock ch...

Bioorg Med Chem Lett 19: 4303-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.073
BindingDB Entry DOI: 10.7270/Q2HD7VPC
More data for this
Ligand-Target Pair
Heat shock factor protein 1


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/an/an/a 2.60E+3n/an/an/an/a



CytRx Corporation

Curated by ChEMBL


Assay Description
Amplification of HSF1 transcriptional activity in human HeLa cells assessed as granule formation pretreated for 3 hrs by immunocytochemical staining

Bioorg Med Chem Lett 19: 4303-7 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.073
BindingDB Entry DOI: 10.7270/Q2HD7VPC
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant SHP2

Bioorg Med Chem Lett 21: 730-3 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.117
BindingDB Entry DOI: 10.7270/Q27944ZM
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1C


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 2.78E+4n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant SHP1

Bioorg Med Chem Lett 21: 730-3 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.117
BindingDB Entry DOI: 10.7270/Q27944ZM
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 1.32E+4n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B

Bioorg Med Chem Lett 21: 730-3 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.117
BindingDB Entry DOI: 10.7270/Q27944ZM
More data for this
Ligand-Target Pair
Hematopoietic protein-tyrosine phosphatase (HEPTP)


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 7.57E+4n/an/an/an/an/an/a



H. Lee Moffitt Cancer Center and Research Institute

Curated by ChEMBL


Assay Description
Inhibition of recombinant HePTP

Bioorg Med Chem Lett 21: 730-3 (2011)


Article DOI: 10.1016/j.bmcl.2010.11.117
BindingDB Entry DOI: 10.7270/Q27944ZM
More data for this
Ligand-Target Pair
Flavin-Dependent Monooxygenase Siderophore A (SidA)


(Aspergillus fumigatus (Fungus))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Aspergillus fumigatus N-terminal 6His-tagged SidA expressed in Escherichia coli BL21 (DE3) using L-ornithine as substra...

J Med Chem 61: 5484-5511 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01413
BindingDB Entry DOI: 10.7270/Q26112X4
More data for this
Ligand-Target Pair
Flavin-Dependent Monooxygenase Siderophore A (SidA)


(Aspergillus fumigatus (Fungus))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/an/a 1.40E+3n/an/an/an/an/a



Second Military Medical University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of Aspergillus fumigatus N-terminal 6His-tagged SidA expressed in Escherichia coli BL21 (DE3) by FP assay

J Med Chem 61: 5484-5511 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01413
BindingDB Entry DOI: 10.7270/Q26112X4
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 17


(Homo sapiens)		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of RGS17 (unknown origin) GAP activity in presence of GTP by malachite green dye based assay

J Nat Prod 80: 1992-2000 (2017)


Article DOI: 10.1021/acs.jnatprod.7b00112
BindingDB Entry DOI: 10.7270/Q2RB777K
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 17


(Homo sapiens)		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 1.05E+4n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of wild type GST-tagged RGS17 (unknown origin) interaction with biotinylated Galphao after 30 mins in presence of AMF and GDP by AlphaScre...

J Nat Prod 80: 1992-2000 (2017)


Article DOI: 10.1021/acs.jnatprod.7b00112
BindingDB Entry DOI: 10.7270/Q2RB777K
More data for this
Ligand-Target Pair
Regulator of G-protein signaling 17


(Homo sapiens)		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Iowa

Curated by ChEMBL


Assay Description
Inhibition of RGS17 (unknown origin) C117A mutant interaction with biotinylated Galphao after 30 mins in presence of AMF and GDP by AlphaScreen assay

J Nat Prod 80: 1992-2000 (2017)


Article DOI: 10.1021/acs.jnatprod.7b00112
BindingDB Entry DOI: 10.7270/Q2RB777K
More data for this
Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 1.03E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins

Bioorg Med Chem Lett 20: 1873-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.152
BindingDB Entry DOI: 10.7270/Q28P63CF
More data for this
Ligand-Target Pair
nuclear receptor subfamily 4, group A, member 1


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/an/a 320n/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 598 residues) expressed in Escherichia coli BL21(DE3) incubated for 30 ...

Eur J Med Chem 177: 171-187 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.009
More data for this
Ligand-Target Pair
nuclear receptor subfamily 4, group A, member 1


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/an/a 290n/an/an/an/an/a



Xiamen University

Curated by ChEMBL


Assay Description
Binding affinity to purified Nur77 LBD (unknown origin) by SPR analysis

Eur J Med Chem 177: 171-187 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.009
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 1.12E+5n/an/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Inhibition of human PTPRJ (1019 to 1311 residues) expressed in Escherichia coli strain BL21(DE3) using DiFMUP as substrate preincubated for 10 mins f...

J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Phosphatidylinositol 3,4,5-trisphosphate 3-phosphatase and dual-specificity protein phosphatase PTEN


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 1.33E+4n/an/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Inhibition of human PTEN (1 to 403 residues) expressed in Escherichia coli strain BL21(DE3) using DiFMUP as substrate preincubated for 10 mins follow...

J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase epsilon (PTPε)


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Inhibition of human PTPRE (107 to 707 residues) expressed in Escherichia coli strain BL21(DE3) using DiFMUP as substrate preincubated for 10 mins fol...

J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 11


(Homo sapiens)		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Inhibition of human SHP2 (246 to 527 residues) expressed in Escherichia coli strain BL21(DE3) using DiFMUP as substrate preincubated for 10 mins foll...

J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1C


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Inhibition of human SHP1 (245 to 521 residues) expressed in Escherichia coli strain BL21(DE3) using DiFMUP as substrate preincubated for 10 mins foll...

J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/an/a 3.60n/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His6-tagged PTP1B catalytic domain (1 to 298 residues) expressed in Escherichia coli strain Rosetta2 (DE3) asses...

J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/an/a 6.08E+3n/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His6-tagged PTP1B catalytic domain (1 to 298 residues) expressed in Escherichia coli strain Rosetta2 (DE3) by sw...

J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged PTP1B catalytic domain (1 to 298 residues) expressed in Escherichia coli strain Rosetta2 (DE3) using DiFMU...

J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
T-cell protein-tyrosine phosphatase


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
PDB
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KEGG

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UniChem

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PubMed
n/an/a 1.88E+4n/an/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged TCPTP catalytic domain (1 to 336 residues) expressed in Escherichia coli strain Rosetta2 (DE3) using DiFMU...

J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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n/an/an/a 59n/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Binding affinity to human N-terminal His6-tagged PTP1B catalytic domain (1 to 298 residues) expressed in Escherichia coli strain Rosetta2 (DE3) asses...

J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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n/an/a 2.10E+3n/an/an/an/an/an/a



Helmholtz Zentrum M�nchen

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged PTP1B catalytic domain (1 to 393 residues) expressed in Escherichia coli strain Rosetta2 (DE3) using DiFMU...

J Med Chem 61: 11144-11157 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01224
More data for this
Ligand-Target Pair
Beta-galactosidase


(Escherichia coli)		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
PDB
MMDB

UniProtKB/SwissProt

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PCBioAssay
n/an/a>6.66E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, C...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2NG4P4X
More data for this
Ligand-Target Pair
C-C chemokine receptor type 6 (CCR6)


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
PDB

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PCBioAssay
n/an/a 3.18E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute(SBMRI, San Diego, CA...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q20P0XHD
More data for this
Ligand-Target Pair