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BDBM50218196 3-beta,28-Dihydroxy-urs-12-ene::CHEMBL399873::Uvaol::urs-12-ene-3beta,28-diol

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

InChI Key: InChIKey=XUARCIYIVXVTAE-ZAPOICBTSA-N

Data: 7 IC50  1 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 8 hits for monomerid = 50218196   
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))		BDBM50218196
PNG
(3-beta,28-Dihydroxy-urs-12-ene | CHEMBL399873 | Uv...)
Show SMILES C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C |r,c:11|
Show InChI InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1
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n/an/a 1.56E+4n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B after 30 mins

J Nat Prod 71: 1775-8 (2008)


Article DOI: 10.1021/np800298w
BindingDB Entry DOI: 10.7270/Q2TQ62F7
More data for this
Ligand-Target Pair
G-protein coupled bile acid receptor 1


(Homo sapiens (Human))		BDBM50218196
PNG
(3-beta,28-Dihydroxy-urs-12-ene | CHEMBL399873 | Uv...)
Show SMILES C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C |r,c:11|
Show InChI InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,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
Nuclear factor NF-kappa-B


(Homo sapiens (Human))		BDBM50218196
PNG
(3-beta,28-Dihydroxy-urs-12-ene | CHEMBL399873 | Uv...)
Show SMILES C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C |r,c:11|
Show InChI InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Ohio State University

Curated by ChEMBL


Assay Description
Inhibition of biotinylated consensus sequence binding to NF-kB p65 in human HeLa nuclear extracts after 3 hrs by ELISA

Bioorg Med Chem 26: 4452-4460 (2018)


Article DOI: 10.1016/j.bmc.2018.07.025
BindingDB Entry DOI: 10.7270/Q2N300MM
More data for this
Ligand-Target Pair
Tyrosyl-DNA phosphodiesterase 1


(Homo sapiens (Human))		BDBM50218196
PNG
(3-beta,28-Dihydroxy-urs-12-ene | CHEMBL399873 | Uv...)
Show SMILES C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C |r,c:11|
Show InChI InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Sun Yat-sen University

Curated by ChEMBL


Assay Description
Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mi...

Bioorg Med Chem 28: (2020)

More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))		BDBM50218196
PNG
(3-beta,28-Dihydroxy-urs-12-ene | CHEMBL399873 | Uv...)
Show SMILES C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C |r,c:11|
Show InChI InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1
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n/an/a 4.20E+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
15-Lipoxygenase-2 (15-LOX-2)


(Homo sapiens (Human))		BDBM50218196
PNG
(3-beta,28-Dihydroxy-urs-12-ene | CHEMBL399873 | Uv...)
Show SMILES C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C |r,c:11|
Show InChI InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,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 N-terminal His-tagged 15-LOX2 expressed in Escherichia coli using arachidonic acid as substrate preincubated for 5 mi...

J Nat Prod 82: 3311-3320 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00538
More data for this
Ligand-Target Pair
15-Lipoxygenase-2 (15-LOX-2)


(Homo sapiens (Human))		BDBM50218196
PNG
(3-beta,28-Dihydroxy-urs-12-ene | CHEMBL399873 | Uv...)
Show SMILES C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C |r,c:11|
Show InChI InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,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 N-terminal His-tagged 15-LOX2 expressed in Escherichia coli using arachidonic acid as substrate preincubated for 5 mi...

J Nat Prod 82: 3311-3320 (2019)


Article DOI: 10.1021/acs.jnatprod.9b00538
More data for this
Ligand-Target Pair
5-lipoxygenase/FLAP


(Homo sapiens (Human))		BDBM50218196
PNG
(3-beta,28-Dihydroxy-urs-12-ene | CHEMBL399873 | Uv...)
Show SMILES C[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C |r,c:11|
Show InChI InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1
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n/an/a 4.20E+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