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BDBM50241487 2,3,6,23-tetrahydroxyurs-12-en-28-oic acid::Asiatic acid::CHEMBL404313::asiantic acid

SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O

InChI Key: InChIKey=JXSVIVRDWWRQRT-UYDOISQJSA-N

Data: 13 IC50  1 EC50

PDB links: 1 PDB ID matches this monomer.

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 14 hits for monomerid = 50241487   
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
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTP1B (unknown origin) by pNPP assay

Bioorg Med Chem 16: 8697-705 (2008)


Article DOI: 10.1016/j.bmc.2008.07.080
BindingDB Entry DOI: 10.7270/Q2HX1CH7
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of TCPTP (unknown origin) by pNPP assay

Bioorg Med Chem 16: 8697-705 (2008)


Article DOI: 10.1016/j.bmc.2008.07.080
BindingDB Entry DOI: 10.7270/Q2HX1CH7
More data for this
Ligand-Target Pair
Glycogen phosphorylase, muscle form


(Oryctolagus cuniculus (rabbit))		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader bas...

Eur J Med Chem 46: 2011-21 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.053
BindingDB Entry DOI: 10.7270/Q2DB826B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/a 3.40E+4n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of reductase activity of N-terminal 6His-tagged human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3) assessed as assessed as p...

J Nat Prod 74: 1201-6 (2011)


Article DOI: 10.1021/np200118q
BindingDB Entry DOI: 10.7270/Q25D8SXZ
More data for this
Ligand-Target Pair
Aldo-keto reductase family member 1B10 (AKR1B10)


(Homo sapiens (Human))		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/a 5.90E+3n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of reductase activity of N-terminal 6His-tagged human AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as pyridine-3-aldehyde redu...

J Nat Prod 74: 1201-6 (2011)


Article DOI: 10.1021/np200118q
BindingDB Entry DOI: 10.7270/Q25D8SXZ
More data for this
Ligand-Target Pair
Adenylate cyclase


(Spirulina platensis)		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Ruhr-University Bochum

Curated by ChEMBL


Assay Description
Inhibition of Spirulina platensis adenylyl cyclase assessed as cAMP level by cAMP immunogenic assay

J Med Chem 51: 4456-64 (2008)


Article DOI: 10.1021/jm800481q
BindingDB Entry DOI: 10.7270/Q22N5355
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Osaka University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as su...

J Nat Prod 82: 3311-3320 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00538
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



School of Life Science and Biotechnology, Dalian University of Technology, Dalian 116024, Liaoning, China.

Curated by ChEMBL


Assay Description
Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 15 mins followed by substrate addition measured after 10 mi...

Bioorg Med Chem Lett 27: 5065-5070 (2017)


Article DOI: 10.1016/j.bmcl.2017.09.027
BindingDB Entry DOI: 10.7270/Q2Q81GJ7
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Osaka University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as su...

J Nat Prod 82: 3311-3320 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00538
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Osaka University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as su...

J Nat Prod 82: 3311-3320 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00538
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Osaka University

Curated by ChEMBL


Assay Description
Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 using arachidonic acid as substrate preincubated for 10 mins followed ...

J Nat Prod 82: 3311-3320 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00538
More data for this
Ligand-Target Pair
Prostaglandin E synthase/G/H synthase 2


(Homo sapiens (Human))		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Osaka University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant COX2 expressed in baculovirus infected sf21 cells assessed as decrease in PGE2 formation using arachidonic acid as su...

J Nat Prod 82: 3311-3320 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00538
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Ovis aries (Sheep))		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Osaka University

Curated by ChEMBL


Assay Description
Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 using arachidonic acid as substrate preincubated for 10 mins followed ...

J Nat Prod 82: 3311-3320 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00538
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50241487
PNG
(2,3,6,23-tetrahydroxyurs-12-en-28-oic acid | Asiat...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
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n/an/an/an/a>1.00E+4n/an/an/an/a



Universite Louis Pasteur

Curated by ChEMBL


Assay Description
Agonist activity at TGR5 expressed in CHO cells by CRE-driven luciferase reporter gene assay

J Med Chem 53: 178-90 (2010)


Article DOI: 10.1021/jm900872z
BindingDB Entry DOI: 10.7270/Q2RJ4KDW
More data for this
Ligand-Target Pair