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BDBM50185127 (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl-2-O-beta-D-glucopyranuronosyl-alpha-D-glucopyranosiduronic acid::30-hydroxy-11,30-dioxoolean-12-en-3beta-yl (2-O-beta-D-glucopyranosyluronic acid)-alpha-D-glucopyranosiduronic acid::CHEMBL441687::glycyrrhizic acid::glycyrrhizinic acid::glyzyrrhizin

SMILES: CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O

InChI Key: InChIKey=LPLVUJXQOOQHMX-QWBHMCJMSA-N

Data: 5 KI  8 IC50  3 Kd  3 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 19 hits for monomerid = 50185127   
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
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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 840n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicles from SD rat

Drug Metab Pharmacokinet 17: 23-33 (2002)


Article DOI: 10.2133/dmpk.17.23
BindingDB Entry DOI: 10.7270/Q22B91VQ
More data for this
Ligand-Target Pair
Canalicular multispecific organic anion transporter 1


(Rattus norvegicus)		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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 1.91E+3n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of SN-38 uptake in bile canalicular membrane vesicles from SD rat

Drug Metab Pharmacokinet 17: 23-33 (2002)


Article DOI: 10.2133/dmpk.17.23
BindingDB Entry DOI: 10.7270/Q22B91VQ
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B2


(Rattus norvegicus)		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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 6.10E+3n/an/an/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of E1S uptake in Xenopus laevis oocytes

Hepatol Res 26: 343-347 (2003)


Article DOI: 10.1016/s1386-6346(03)00154-2
BindingDB Entry DOI: 10.7270/Q27P9272
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B3 (OATP1B3)


(Homo sapiens (Human))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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 1.25E+4n/an/an/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of BSP uptake in Xenopus laevis oocytes

Hepatol Res 26: 343-347 (2003)


Article DOI: 10.1016/s1386-6346(03)00154-2
BindingDB Entry DOI: 10.7270/Q27P9272
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 1B1 (OATP1B1)


(Homo sapiens (Human))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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 1.59E+4n/an/an/an/an/an/an/an/a



University of Zurich

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of E1S uptake in Xenopus laevis oocytes

Hepatol Res 26: 343-347 (2003)


Article DOI: 10.1016/s1386-6346(03)00154-2
BindingDB Entry DOI: 10.7270/Q27P9272
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation p...

Bioorg Med Chem 17: 5722-32 (2009)


Article DOI: 10.1016/j.bmc.2009.05.082
BindingDB Entry DOI: 10.7270/Q2571CZ2
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximi...

Bioorg Med Chem Lett 19: 4455-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.033
BindingDB Entry DOI: 10.7270/Q2VT1T1D
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/a 8n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse microsomal 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximi...

Bioorg Med Chem Lett 19: 4455-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.033
BindingDB Entry DOI: 10.7270/Q2VT1T1D
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (Human))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human microsomal 11beta-HSD2 expressed in HEK293 cells assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximi...

Bioorg Med Chem Lett 19: 4455-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.033
BindingDB Entry DOI: 10.7270/Q2VT1T1D
More data for this
Ligand-Target Pair
Pancreatic alpha-amylase


(Sus scrofa (Pig))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/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
High mobility group protein B1


(Homo sapiens (Human))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/an/a 1.03E+5n/an/an/an/an/a



The Feinstein Institute for Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant HMGB1 A box region (1 to 89 residues) (unknown origin) expressed Escherichia coli after 5 mins by fluorescence-based ...

J Med Chem 61: 5093-5107 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01136
BindingDB Entry DOI: 10.7270/Q2XK8J1Z
More data for this
Ligand-Target Pair
High mobility group protein B1


(Homo sapiens (Human))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/an/a 8.70E+4n/an/an/an/an/a



The Feinstein Institute for Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to recombinant HMGB1 B box region (90 to 175 residues) (unknown origin) expressed Escherichia coli after 5 mins by fluorescence-base...

J Med Chem 61: 5093-5107 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01136
BindingDB Entry DOI: 10.7270/Q2XK8J1Z
More data for this
Ligand-Target Pair
Beta-glucuronidase (EcGUS)


(Escherichia coli (Enterobacteria))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/a 1.22E+4n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-glucuronidase

Eur J Med Chem 187: (2020)

More data for this
Ligand-Target Pair
High mobility group protein B1


(Homo sapiens (Human))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/an/a 1.50E+5n/an/an/an/an/a



Chinese Academy of Medical Sciences and Peking Union Medical College

Curated by ChEMBL


Assay Description
Binding affinity to HMGB1 (unknown origin)

J Med Chem 56: 97-108 (2013)


Article DOI: 10.1021/jm301248y
BindingDB Entry DOI: 10.7270/Q20C4X20
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/an/an/a 10n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA

Bioorg Med Chem Lett 22: 2748-52 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.095
BindingDB Entry DOI: 10.7270/Q22F7PGX
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 2


(Homo sapiens (Human))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/an/an/a 1n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA

Bioorg Med Chem Lett 22: 2748-52 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.095
BindingDB Entry DOI: 10.7270/Q22F7PGX
More data for this
Ligand-Target Pair
Beta-glucuronidase


(Rattus norvegicus)		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/a 9.72E+4n/an/an/an/an/an/a



University of KwaZulu-Natal

Curated by ChEMBL


Assay Description
Inhibition of rat liver beta-glucuronidase

Eur J Med Chem 187: (2020)

More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B

Bioorg Med Chem Lett 16: 3273-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.03.036
BindingDB Entry DOI: 10.7270/Q2ZP46WV
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Mus musculus (mouse))		BDBM50185127
PNG
((3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en...)
Show SMILES CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O |r,t:18|
Show InChI InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
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n/an/an/an/a 8n/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortisol production after 60 mins by SPA

Bioorg Med Chem Lett 22: 2748-52 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.095
BindingDB Entry DOI: 10.7270/Q22F7PGX
More data for this
Ligand-Target Pair