Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50011145   

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
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13014 (7,8-Dichloro-1,2,3,4-tetrahydro-isoquinoline; hydr...) Show SMILES Clc1ccc2CCNCc2c1Cl Show InChI InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	220	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM14061 (8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine |...) Show SMILES Clc1ccc2CCCNCc2c1Cl Show InChI InChI=1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents	PDB PubMed	260	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50077537 ((+)-(7-nitro-1,2,3,4-tetrahydroisoquinolin-3-yl)me...) Show SMILES OCC1Cc2ccc(cc2CN1)[N+]([O-])=O Show InChI InChI=1S/C10H12N2O3/c13-6-9-3-7-1-2-10(12(14)15)4-8(7)5-11-9/h1-2,4,9,11,13H,3,5-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	290	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13023 (3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7...) Show SMILES NS(=O)(=O)c1ccc2CC(CO)NCc2c1 Show InChI InChI=1S/C10H14N2O3S/c11-16(14,15)10-2-1-7-3-9(6-13)12-5-8(7)4-10/h1-2,4,9,12-13H,3,5-6H2,(H2,11,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	340	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50102894 (8-Bromo-4-fluoro-2,3,4,5-tetrahydro-1H-benzo[c]aze...) Show SMILES FC1CNCc2cc(Br)ccc2C1 Show InChI InChI=1S/C10H11BrFN/c11-9-2-1-7-4-10(12)6-13-5-8(7)3-9/h1-3,10,13H,4-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	PubMed	390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50102895 (4-Fluoro-8-nitro-2,3,4,5-tetrahydro-1H-benzo[c]aze...) Show SMILES [O-][N+](=O)c1ccc2CC(F)CNCc2c1 Show InChI InChI=1S/C10H11FN2O2/c11-9-3-7-1-2-10(13(14)15)4-8(7)5-12-6-9/h1-2,4,9,12H,3,5-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50080521 (3-Fluoromethyl-7-nitro-1,2,3,4-tetrahydro-isoquino...) Show SMILES [O-][N+](=O)c1ccc2CC(CF)NCc2c1 Show InChI InChI=1S/C10H11FN2O2/c11-5-9-3-7-1-2-10(13(14)15)4-8(7)6-12-9/h1-2,4,9,12H,3,5-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	540	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13017 (1,2,3,4-tetrahydroisoquinoline-7-sulfonamide | CHE...) Show SMILES NS(=O)(=O)c1ccc2CCNCc2c1 Show InChI InChI=1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	560	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50080515 (7-Bromo-3-fluoromethyl-1,2,3,4-tetrahydro-isoquino...) Show SMILES FCC1Cc2ccc(Br)cc2CN1 Show InChI InChI=1S/C10H11BrFN/c11-9-2-1-7-4-10(5-12)13-6-8(7)3-9/h1-3,10,13H,4-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	640	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM13022 (3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-...) Show SMILES NS(=O)(=O)c1ccc2CC(CF)NCc2c1 Show InChI InChI=1S/C10H13FN2O2S/c11-5-9-3-7-1-2-10(16(12,14)15)4-8(7)6-13-9/h1-2,4,9,13H,3,5-6H2,(H2,12,14,15)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	660	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50080522 (3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline-7-c...) Show SMILES FCC1Cc2ccc(cc2CN1)C#N Show InChI InChI=1S/C11H11FN2/c12-5-11-4-9-2-1-8(6-13)3-10(9)7-14-11/h1-3,11,14H,4-5,7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50102893 (4-Fluoro-2,3,4,5-tetrahydro-1H-benzo[c]azepine-8-c...) Show SMILES FC1CNCc2cc(ccc2C1)C#N Show InChI InChI=1S/C11H11FN2/c12-11-4-9-2-1-8(5-13)3-10(9)6-14-7-11/h1-3,11,14H,4,6-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50102898 (4-Fluoro-2,3,4,5-tetrahydro-1H-benzo[c]azepine | C...) Show SMILES FC1CNCc2ccccc2C1 Show InChI InChI=1S/C10H12FN/c11-10-5-8-3-1-2-4-9(8)6-12-7-10/h1-4,10,12H,5-7H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50102896 (4-Fluoromethyl-7-nitro-1,2,3,4-tetrahydro-isoquino...) Show SMILES [O-][N+](=O)c1ccc2C(CF)CNCc2c1 Show InChI InChI=1S/C10H11FN2O2/c11-4-8-6-12-5-7-3-9(13(14)15)1-2-10(7)8/h1-3,8,12H,4-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50079903 (7-Methoxy-4,9-dihydro-3H-beta-carboline | CGS-1928...) Show SMILES COc1ccc2c3CCN=Cc3[nH]c2c1 |c:9| Show InChI InChI=1S/C12H12N2O/c1-15-8-2-3-9-10-4-5-13-7-12(10)14-11(9)6-8/h2-3,6-7,14H,4-5H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair
Phenylethanolamine N-methyltransferase (Bos taurus (bovine))	BDBM50102897 (8-Nitro-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-ol ...) Show SMILES OC1CNCc2cc(ccc2C1)[N+]([O-])=O Show InChI InChI=1S/C10H12N2O3/c13-10-4-7-1-2-9(12(14)15)3-8(7)5-11-6-10/h1-3,10-11,13H,4-6H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	5.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Ability to inhibit phenylethanolamine N-methyltransferase (PNMT)				J Med Chem 44: 2849-56 (2001) BindingDB Entry DOI: 10.7270/Q2N58KNT
					More data for this Ligand-Target Pair