Identical Ligands in BindingDB

Found 8 hits Enzyme Inhibition Constant Data   

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   (282/282 = 100%)† (Homo sapiens (Human))	BDBM50100954 (5-Trifluoromethyl-1,2,3,4-tetrahydro-1,4-methano-n...) Show SMILES NC1C2CCC1c1c2cccc1C(F)(F)F |TLB:0:1:6.7:4.3,8:7:1:4.3,THB:11:6:1:4.3| Show InChI InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli				Bioorg Med Chem Lett 11: 1579-82 (2001) BindingDB Entry DOI: 10.7270/Q2GF0V17
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase   (237/279 = 85%)† (Bos taurus (bovine))	BDBM50100954 (5-Trifluoromethyl-1,2,3,4-tetrahydro-1,4-methano-n...) Show SMILES NC1C2CCC1c1c2cccc1C(F)(F)F |TLB:0:1:6.7:4.3,8:7:1:4.3,THB:11:6:1:4.3| Show InChI InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory constant against bovine phenylethanolamine N-methyl-transferase				Bioorg Med Chem Lett 11: 1579-82 (2001) BindingDB Entry DOI: 10.7270/Q2GF0V17
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase   (237/279 = 85%)† (Bos taurus (bovine))	BDBM50100954 (5-Trifluoromethyl-1,2,3,4-tetrahydro-1,4-methano-n...) Show SMILES NC1C2CCC1c1c2cccc1C(F)(F)F |TLB:0:1:6.7:4.3,8:7:1:4.3,THB:11:6:1:4.3| Show InChI InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory constant against bovine phenylethanolamine N-methyl-transferase				Bioorg Med Chem Lett 11: 1579-82 (2001) BindingDB Entry DOI: 10.7270/Q2GF0V17
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase   (237/279 = 85%)† (Bos taurus (bovine))	BDBM50100954 (5-Trifluoromethyl-1,2,3,4-tetrahydro-1,4-methano-n...) Show SMILES NC1C2CCC1c1c2cccc1C(F)(F)F |TLB:0:1:6.7:4.3,8:7:1:4.3,THB:11:6:1:4.3| Show InChI InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory constant against bovine phenylethanolamine N-methyl-transferase				Bioorg Med Chem Lett 11: 1579-82 (2001) BindingDB Entry DOI: 10.7270/Q2GF0V17
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase   (282/282 = 100%)† (Homo sapiens (Human))	BDBM50100954 (5-Trifluoromethyl-1,2,3,4-tetrahydro-1,4-methano-n...) Show SMILES NC1C2CCC1c1c2cccc1C(F)(F)F |TLB:0:1:6.7:4.3,8:7:1:4.3,THB:11:6:1:4.3| Show InChI InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli				Bioorg Med Chem Lett 11: 1579-82 (2001) BindingDB Entry DOI: 10.7270/Q2GF0V17
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase   (282/282 = 100%)† (Homo sapiens (Human))	BDBM50100954 (5-Trifluoromethyl-1,2,3,4-tetrahydro-1,4-methano-n...) Show SMILES NC1C2CCC1c1c2cccc1C(F)(F)F |TLB:0:1:6.7:4.3,8:7:1:4.3,THB:11:6:1:4.3| Show InChI InChI=1S/C12H12F3N/c13-12(14,15)9-3-1-2-6-7-4-5-8(10(6)9)11(7)16/h1-3,7-8,11H,4-5,16H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	1.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Kansas Curated by ChEMBL					Assay Description Inhibitory constant against bovine phenylethanolamine N-methyl-transferase				Bioorg Med Chem Lett 11: 1579-82 (2001) BindingDB Entry DOI: 10.7270/Q2GF0V17
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase   (237/279 = 85%)† (Bos taurus (bovine))	BDBM50009672 (AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...) Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	2.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition constant was evaluated against PNMT				J Med Chem 28: 478-82 (1985) BindingDB Entry DOI: 10.7270/Q2WM1DZS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylethanolamine N-methyltransferase   (237/279 = 85%)† (Bos taurus (bovine))	BDBM50009672 (AdoHcy | CHEMBL418052 | S-(5'-adenosyl)-L-homocyst...) Show SMILES N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O Show InChI InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB PubMed	2.90E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition constant was evaluated against PNMT				J Med Chem 28: 478-82 (1985) BindingDB Entry DOI: 10.7270/Q2WM1DZS
					More data for this Ligand-Target Pair				3D Structure (crystal)

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