Found 6 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50011352 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50105669
(CHEMBL97613 | {4-[1-(4-Hydroxy-3-isopropyl-phenyl)...)Show SMILES CC(C)c1cc(ccc1O)C(CC=C)c1c(C)cc(OCC(O)=O)cc1C Show InChI InChI=1S/C23H28O4/c1-6-7-19(17-8-9-21(24)20(12-17)14(2)3)23-15(4)10-18(11-16(23)5)27-13-22(25)26/h6,8-12,14,19,24H,1,7,13H2,2-5H3,(H,25,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR beta 1) |
Bioorg Med Chem Lett 11: 2821-5 (2001)
BindingDB Entry DOI: 10.7270/Q21Z43QR |
More data for this
Ligand-Target Pair | 
3D Structure (docked) |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50105670
(CHEMBL318132 | {4-[11-(Butyl-methyl-carbamoyl)-1-(...)Show SMILES CCCCN(C)C(=O)CCCCCCCCCCC(c1ccc(O)c(c1)C(C)C)c1c(C)cc(OCC(O)=O)cc1C Show InChI InChI=1S/C36H55NO5/c1-7-8-21-37(6)34(39)18-16-14-12-10-9-11-13-15-17-31(29-19-20-33(38)32(24-29)26(2)3)36-27(4)22-30(23-28(36)5)42-25-35(40)41/h19-20,22-24,26,31,38H,7-18,21,25H2,1-6H3,(H,40,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | 148 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR beta 1) |
Bioorg Med Chem Lett 11: 2821-5 (2001)
BindingDB Entry DOI: 10.7270/Q21Z43QR |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50105671
(CHEMBL97187 | {4-[(2,4-Dimethoxy-phenyl)-(4-hydrox...)Show SMILES COc1ccc(C(c2ccc(O)c(c2)C(C)C)c2c(C)cc(OCC(O)=O)cc2C)c(OC)c1 Show InChI InChI=1S/C28H32O6/c1-16(2)23-13-19(7-10-24(23)29)28(22-9-8-20(32-5)14-25(22)33-6)27-17(3)11-21(12-18(27)4)34-15-26(30)31/h7-14,16,28-29H,15H2,1-6H3,(H,30,31) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | n/a | 4.20E+3 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR beta 1) |
Bioorg Med Chem Lett 11: 2821-5 (2001)
BindingDB Entry DOI: 10.7270/Q21Z43QR |
More data for this
Ligand-Target Pair | |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM18860
((2R)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-di...)Show SMILES N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O |r| Show InChI InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
PDB
PubMed
| n/a | n/a | n/a | 0.140 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR beta 1) |
Bioorg Med Chem Lett 11: 2821-5 (2001)
BindingDB Entry DOI: 10.7270/Q21Z43QR |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50105667
(CHEMBL98135 | {4-[4-Hydroxy-1-(4-hydroxy-3-isoprop...)Show SMILES CC(C)c1cc(ccc1O)C(CCCO)c1c(C)cc(OCC(O)=O)cc1C Show InChI InChI=1S/C23H30O5/c1-14(2)20-12-17(7-8-21(20)25)19(6-5-9-24)23-15(3)10-18(11-16(23)4)28-13-22(26)27/h7-8,10-12,14,19,24-25H,5-6,9,13H2,1-4H3,(H,26,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| PubMed
| n/a | n/a | n/a | 3.60E+3 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR beta 1) |
Bioorg Med Chem Lett 11: 2821-5 (2001)
BindingDB Entry DOI: 10.7270/Q21Z43QR |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
Thyroid hormone receptor beta
(Homo sapiens (Human)) | BDBM50105668
(CHEMBL264527 | {4-[11-(Butyl-methyl-carbamoyl)-1-(...)Show SMILES CCCCN(C)C(=O)CCCCCC\C=C/CCC(c1ccc(O)c(c1)C(C)C)c1c(C)cc(OCC(O)=O)cc1C Show InChI InChI=1S/C36H53NO5/c1-7-8-21-37(6)34(39)18-16-14-12-10-9-11-13-15-17-31(29-19-20-33(38)32(24-29)26(2)3)36-27(4)22-30(23-28(36)5)42-25-35(40)41/h11,13,19-20,22-24,26,31,38H,7-10,12,14-18,21,25H2,1-6H3,(H,40,41)/b13-11- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | n/a | 720 | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description
Binding affinity of the compound towards thyroid hormone receptor (hTR beta 1) |
Bioorg Med Chem Lett 11: 2821-5 (2001)
BindingDB Entry DOI: 10.7270/Q21Z43QR |
More data for this
Ligand-Target Pair |
3D Structure (docked) |
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