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BDBM50123052 2-[4-(3-{8-azaspiro[bicyclo[3.2.1]octane-3,2'-oxolane]-8-ylsulfonyl}-4-hydroxyphenoxy)-3,5-dichlorophenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione::2-{3,5-dichloro-4-[4-hydroxy-3-spiro[8-azabicyclo[3.2.1]octane-3,2'-(tetrahydrofuran)]-8-ylsulfonylphenoxy]phenyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione::CHEMBL125946

SMILES: Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)N1C2CCC1CC1(CCCO1)C2

InChI Key: InChIKey=JHJHCOACTCIKNP-UHFFFAOYSA-N

Data: 1 KI  1 IC50  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 4 hits for monomerid = 50123052   
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
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50123052
PNG
(2-[4-(3-{8-azaspiro[bicyclo[3.2.1]octane-3,2'-oxol...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)N1C2CCC1CC1(CCCO1)C2 |TLB:34:33:27:29.30,THB:24:27:33.38.32:29.30,37:33:27:29.30|
Show InChI InChI=1S/C25H24Cl2N4O7S/c26-18-8-16(30-24(34)29-22(33)13-28-30)9-19(27)23(18)38-17-4-5-20(32)21(10-17)39(35,36)31-14-2-3-15(31)12-25(11-14)6-1-7-37-25/h4-5,8-10,13-15,32H,1-3,6-7,11-12H2,(H,29,33,34)
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PC cid
PC sid
UniChem
PubMed
0.280n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL




Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123052
PNG
(2-[4-(3-{8-azaspiro[bicyclo[3.2.1]octane-3,2'-oxol...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)N1C2CCC1CC1(CCCO1)C2 |TLB:34:33:27:29.30,THB:24:27:33.38.32:29.30,37:33:27:29.30|
Show InChI InChI=1S/C25H24Cl2N4O7S/c26-18-8-16(30-24(34)29-22(33)13-28-30)9-19(27)23(18)38-17-4-5-20(32)21(10-17)39(35,36)31-14-2-3-15(31)12-25(11-14)6-1-7-37-25/h4-5,8-10,13-15,32H,1-3,6-7,11-12H2,(H,29,33,34)
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Article
PubMed
n/an/a 0.776n/an/an/an/an/an/a



University of Insubria

Curated by ChEMBL


Assay Description
Inhibition of human thyroid hormone receptor beta 1


Bioorg Med Chem 15: 5251-61 (2007)


Article DOI: 10.1016/j.bmc.2007.05.016
BindingDB Entry DOI: 10.7270/Q2PK0HD8
More data for this
Ligand-Target Pair
Thyroid Hormone Receptor (TR-beta)


(Homo sapiens (Human))
BDBM50123052
PNG
(2-[4-(3-{8-azaspiro[bicyclo[3.2.1]octane-3,2'-oxol...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)N1C2CCC1CC1(CCCO1)C2 |TLB:34:33:27:29.30,THB:24:27:33.38.32:29.30,37:33:27:29.30|
Show InChI InChI=1S/C25H24Cl2N4O7S/c26-18-8-16(30-24(34)29-22(33)13-28-30)9-19(27)23(18)38-17-4-5-20(32)21(10-17)39(35,36)31-14-2-3-15(31)12-25(11-14)6-1-7-37-25/h4-5,8-10,13-15,32H,1-3,6-7,11-12H2,(H,29,33,34)
PDB
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n/an/an/an/a 62n/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Effective concentration of the compound binding towards TRbeta1 in E25B2 cells (agonistic activity)


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair
Thyroid hormone receptor


(Homo sapiens (Human))
BDBM50123052
PNG
(2-[4-(3-{8-azaspiro[bicyclo[3.2.1]octane-3,2'-oxol...)
Show SMILES Oc1ccc(Oc2c(Cl)cc(cc2Cl)-n2ncc(=O)[nH]c2=O)cc1S(=O)(=O)N1C2CCC1CC1(CCCO1)C2 |TLB:34:33:27:29.30,THB:24:27:33.38.32:29.30,37:33:27:29.30|
Show InChI InChI=1S/C25H24Cl2N4O7S/c26-18-8-16(30-24(34)29-22(33)13-28-30)9-19(27)23(18)38-17-4-5-20(32)21(10-17)39(35,36)31-14-2-3-15(31)12-25(11-14)6-1-7-37-25/h4-5,8-10,13-15,32H,1-3,6-7,11-12H2,(H,29,33,34)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/an/an/a 1.50E+3n/an/an/an/a



Pfizer Global Research and Development

Curated by ChEMBL


Assay Description
Effective concentration of the compound binding towards TRalpha in E25B2 cells (agonistic activity)


Bioorg Med Chem Lett 13: 379-82 (2003)


BindingDB Entry DOI: 10.7270/Q26T0KZB
More data for this
Ligand-Target Pair