Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 3603   

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 alpha (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 Article PubMed	n/a	n/a	n/a	0.0580	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Human thyroid hormone receptor alpha and beta (hTR alpha1) and (hTR beta1) were produced using TNT coupled reticulocyte lysate system from Promega.				Chem Biol 5: 299-306 (1998) Article DOI: 10.1016/s1074-5521(98)90168-5 BindingDB Entry DOI: 10.7270/Q2W0949S
					More data for this Ligand-Target Pair				3D Structure (crystal)
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 Article PubMed	n/a	n/a	n/a	0.0810	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Human thyroid hormone receptor alpha and beta (hTR alpha1) and (hTR beta1) were produced using TNT coupled reticulocyte lysate system from Promega.				Chem Biol 5: 299-306 (1998) Article DOI: 10.1016/s1074-5521(98)90168-5 BindingDB Entry DOI: 10.7270/Q2W0949S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM50130595 (2-Amino-3-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-d...) Show SMILES CC(C)c1cc(Oc2c(C)cc(C[C@H](N)C(O)=O)cc2C)ccc1O Show InChI InChI=1S/C20H25NO4/c1-11(2)16-10-15(5-6-18(16)22)25-19-12(3)7-14(8-13(19)4)9-17(21)20(23)24/h5-8,10-11,17,22H,9,21H2,1-4H3,(H,23,24)/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	9.80	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Human thyroid hormone receptor alpha and beta (hTR alpha1) and (hTR beta1) were produced using TNT coupled reticulocyte lysate system from Promega.				Chem Biol 5: 299-306 (1998) Article DOI: 10.1016/s1074-5521(98)90168-5 BindingDB Entry DOI: 10.7270/Q2W0949S
					More data for this Ligand-Target Pair
Thyroid hormone receptor beta (Homo sapiens (Human))	BDBM50115668 (3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...) Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)	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	PDB Article PubMed	n/a	n/a	n/a	0.0670	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Human thyroid hormone receptor alpha and beta (hTR alpha1) and (hTR beta1) were produced using TNT coupled reticulocyte lysate system from Promega.				Chem Biol 5: 299-306 (1998) Article DOI: 10.1016/s1074-5521(98)90168-5 BindingDB Entry DOI: 10.7270/Q2W0949S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM50130595 (2-Amino-3-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-d...) Show SMILES CC(C)c1cc(Oc2c(C)cc(C[C@H](N)C(O)=O)cc2C)ccc1O Show InChI InChI=1S/C20H25NO4/c1-11(2)16-10-15(5-6-18(16)22)25-19-12(3)7-14(8-13(19)4)9-17(21)20(23)24/h5-8,10-11,17,22H,9,21H2,1-4H3,(H,23,24)/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	9.70	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Human thyroid hormone receptor alpha and beta (hTR alpha1) and (hTR beta1) were produced using TNT coupled reticulocyte lysate system from Promega.				Chem Biol 5: 299-306 (1998) Article DOI: 10.1016/s1074-5521(98)90168-5 BindingDB Entry DOI: 10.7270/Q2W0949S
					More data for this Ligand-Target Pair
Thyroid hormone receptor alpha (Homo sapiens (Human))	BDBM50115668 (3,5-dimethyl-4-(4'-hydroxy-3'-isopropylbenzyl)phen...) Show SMILES CC(C)c1cc(Cc2c(C)cc(OCC(O)=O)cc2C)ccc1O Show InChI InChI=1S/C20H24O4/c1-12(2)17-9-15(5-6-19(17)21)10-18-13(3)7-16(8-14(18)4)24-11-20(22)23/h5-9,12,21H,10-11H2,1-4H3,(H,22,23)	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	PDB Article PubMed	n/a	n/a	n/a	0.440	n/a	n/a	n/a	n/a	n/a
University of California, San Francisco					Assay Description Human thyroid hormone receptor alpha and beta (hTR alpha1) and (hTR beta1) were produced using TNT coupled reticulocyte lysate system from Promega.				Chem Biol 5: 299-306 (1998) Article DOI: 10.1016/s1074-5521(98)90168-5 BindingDB Entry DOI: 10.7270/Q2W0949S
					More data for this Ligand-Target Pair				3D Structure (crystal)