Compile Data Set for Download or QSAR

Found 121 hits with Last Name = 'ambrus' and Initial = 'g'   

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
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50019329 (CHEMBL1089318) Show SMILES Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	1	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50052882 (AGN-193080 | CHEMBL298936 | Imidazolidin-2-ylidene...) Show SMILES [#6]-c1c(ccc2-[#8]-[#6]-[#6]-[#7]-c12)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C12H16N4O/c1-8-9(16-12-14-4-5-15-12)2-3-10-11(8)13-6-7-17-10/h2-3,13H,4-7H2,1H3,(H2,14,15,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	1.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2A adrenergic receptor from cloned human C-10 receptor transfected into Chinese hamst...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Mus musculus)	BDBM50019329 (CHEMBL1089318) Show SMILES Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of mouse COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid sci...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50019329 (CHEMBL1089318) Show SMILES Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(n1)-c1cc(O)c(O)c(c1)[N+]([O-])=O Show InChI InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scint...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50052880 (CHEMBL49137 | Imidazolidin-2-ylidene-(5-methyl-qui...) Show SMILES [#6]-c1c(ccc2nccnc12)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C12H13N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-5H,6-7H2,1H3,(H2,15,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2A adrenergic receptor from cloned human C-10 receptor transfected into Chinese hamst...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50021812 (2,6-Dichloro-N-imidazolidin-2-ylidene-benzene-1,4-...) Show SMILES [#7]-c1cc(Cl)c(\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#7]-2)c(Cl)c1 Show InChI InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	2.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2A adrenergic receptor from cloned human C-10 receptor transfected into Chinese hamst...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50016897 (2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...) Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2A adrenergic receptor from cloned human C-10 receptor transfected into Chinese hamst...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Alpha-2B adrenergic receptor (NEONATAL RAT)	BDBM50021812 (2,6-Dichloro-N-imidazolidin-2-ylidene-benzene-1,4-...) Show SMILES [#7]-c1cc(Cl)c(\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#7]-2)c(Cl)c1 Show InChI InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	4.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2B adrenergic receptor from cloned rat RNG receptor transfected into Chinese hamster ...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Alpha-2B adrenergic receptor (NEONATAL RAT)	BDBM50016897 (2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...) Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	8.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2B adrenergic receptor from cloned rat RNG receptor transfected into Chinese hamster ...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50052882 (AGN-193080 | CHEMBL298936 | Imidazolidin-2-ylidene...) Show SMILES [#6]-c1c(ccc2-[#8]-[#6]-[#6]-[#7]-c12)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C12H16N4O/c1-8-9(16-12-14-4-5-15-12)2-3-10-11(8)13-6-7-17-10/h2-3,13H,4-7H2,1H3,(H2,14,15,16)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	8.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2C adrenergic receptor from cloned human C-2 receptor transfected into Chinese hamste...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Alpha-2A adrenergic receptor (Homo sapiens (Human))	BDBM50052881 (AGN-192172 | CHEMBL49284 | Imidazolidin-2-ylidene-...) Show SMILES [#6]-c1c(ccc2-[#7]-[#6]-[#6]-[#7]-c12)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C12H17N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-3,13-14H,4-7H2,1H3,(H2,15,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	9.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2A adrenergic receptor from cloned human C-10 receptor transfected into Chinese hamst...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Alpha-2B adrenergic receptor (NEONATAL RAT)	BDBM50052880 (CHEMBL49137 | Imidazolidin-2-ylidene-(5-methyl-qui...) Show SMILES [#6]-c1c(ccc2nccnc12)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C12H13N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-5H,6-7H2,1H3,(H2,15,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	17	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2B adrenergic receptor from cloned rat RNG receptor transfected into Chinese hamster ...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50052880 (CHEMBL49137 | Imidazolidin-2-ylidene-(5-methyl-qui...) Show SMILES [#6]-c1c(ccc2nccnc12)\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C12H13N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-5H,6-7H2,1H3,(H2,15,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2C adrenergic receptor from cloned human C-2 receptor transfected into Chinese hamste...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50021812 (2,6-Dichloro-N-imidazolidin-2-ylidene-benzene-1,4-...) Show SMILES [#7]-c1cc(Cl)c(\[#7]=[#6]-2\[#7]-[#6]-[#6]-[#7]-2)c(Cl)c1 Show InChI InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2C adrenergic receptor from cloned human C-2 receptor transfected into Chinese hamste...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Alpha-2B adrenergic receptor (NEONATAL RAT)	BDBM50052882 (AGN-193080 | CHEMBL298936 | Imidazolidin-2-ylidene...) Show SMILES [#6]-c1c(ccc2-[#8]-[#6]-[#6]-[#7]-c12)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C12H16N4O/c1-8-9(16-12-14-4-5-15-12)2-3-10-11(8)13-6-7-17-10/h2-3,13H,4-7H2,1H3,(H2,14,15,16)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2B adrenergic receptor from cloned rat RNG receptor transfected into Chinese hamster ...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50016897 (2-(2,6-dichloroanilino)-1,3-diazacyclopentene-(2) ...) Show SMILES Clc1cccc(Cl)c1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2C adrenergic receptor from cloned human C-2 receptor transfected into Chinese hamste...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Alpha-2C adrenergic receptor (Homo sapiens (Human))	BDBM50052881 (AGN-192172 | CHEMBL49284 | Imidazolidin-2-ylidene-...) Show SMILES [#6]-c1c(ccc2-[#7]-[#6]-[#6]-[#7]-c12)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C12H17N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-3,13-14H,4-7H2,1H3,(H2,15,16,17)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2C adrenergic receptor from cloned human C-2 receptor transfected into Chinese hamste...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Alpha-2B adrenergic receptor (NEONATAL RAT)	BDBM50052881 (AGN-192172 | CHEMBL49284 | Imidazolidin-2-ylidene-...) Show SMILES [#6]-c1c(ccc2-[#7]-[#6]-[#6]-[#7]-c12)\[#7]=[#6]-1/[#7]-[#6]-[#6]-[#7]-1 Show InChI InChI=1S/C12H17N5/c1-8-9(17-12-15-6-7-16-12)2-3-10-11(8)14-5-4-13-10/h2-3,13-14H,4-7H2,1H3,(H2,15,16,17)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Allergan Pharmaceuticals Curated by ChEMBL					Assay Description Compound was tested in vitro for binding affinity against Alpha-2B adrenergic receptor from cloned rat RNG receptor transfected into Chinese hamster ...				J Med Chem 39: 3533-8 (1996) Article DOI: 10.1021/jm960359r BindingDB Entry DOI: 10.7270/Q2PC31GF
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50019331 (CHEMBL3289430) Show SMILES Cc1nn(C)cc1-c1cc[nH]n1 Show InChI InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50019333 (CHEMBL3289432) Show SMILES Cc1nc(C)c(s1)-c1cc[nH]n1 Show InChI InChI=1S/C8H9N3S/c1-5-8(12-6(2)10-5)7-3-4-9-11-7/h3-4H,1-2H3,(H,9,11)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	7.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50019332 (CHEMBL3289431) Show SMILES Cn1nccc1-c1cc[nH]n1 Show InChI InChI=1S/C7H8N4/c1-11-7(3-5-9-11)6-2-4-8-10-6/h2-5H,1H3,(H,8,10)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair
Catechol O-methyltransferase (Mus musculus)	BDBM50019331 (CHEMBL3289430) Show SMILES Cc1nn(C)cc1-c1cc[nH]n1 Show InChI InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	6.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of mouse COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid sci...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Rattus norvegicus (Rat))	BDBM50019331 (CHEMBL3289430) Show SMILES Cc1nn(C)cc1-c1cc[nH]n1 Show InChI InChI=1S/C8H10N4/c1-6-7(5-12(2)11-6)8-3-4-9-10-8/h3-5H,1-2H3,(H,9,10)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.58E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of rat COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liquid scint...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Catechol O-methyltransferase (Homo sapiens (Human))	BDBM50019330 (CHEMBL3289429) Show SMILES Cc1nc(c(s1)-c1nc[nH]n1)C(F)(F)F Show InChI InChI=1S/C7H5F3N4S/c1-3-13-5(7(8,9)10)4(15-3)6-11-2-12-14-6/h2H,1H3,(H,11,12,14)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.51E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Takeda California Inc. Curated by ChEMBL					Assay Description Inhibition of catalytic activity of human cloned COMT expressed in Escherichia coli using [3H]-S-adenosylmethionine as substrate after 20 mins by liq...				J Med Chem 57: 5459-63 (2014) Article DOI: 10.1021/jm500475k BindingDB Entry DOI: 10.7270/Q2G73G9B
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50607509 (CHEMBL5219789) Show SMILES CN[C@@H]1COc2c(cnn2C1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	5.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Deoxyhypusine synthase (Homo sapiens)	BDBM50612294 (CHEMBL5281395) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PDB UniChem	PDB	n/a	n/a	9.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Deoxyhypusine synthase (Homo sapiens)	BDBM50612293 (CHEMBL5265996) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Deoxyhypusine synthase (Homo sapiens)	BDBM50612290 (CHEMBL5288132) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50607512 (CHEMBL5218811) Show SMILES COC1CN(C1)[C@@H]1COc2c(cnn2C1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50607511 (CHEMBL5220779) Show SMILES CN(C)[C@@H]1COc2c(cnn2C1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair
Deoxyhypusine synthase (Homo sapiens)	BDBM50612285 (CHEMBL5269564) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PDB UniChem	PDB	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50607509 (CHEMBL5219789) Show SMILES CN[C@@H]1COc2c(cnn2C1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50607509 (CHEMBL5219789) Show SMILES CN[C@@H]1COc2c(cnn2C1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50607509 (CHEMBL5219789) Show SMILES CN[C@@H]1COc2c(cnn2C1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50607509 (CHEMBL5219789) Show SMILES CN[C@@H]1COc2c(cnn2C1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Deoxyhypusine synthase (Homo sapiens)	BDBM50612287 (CHEMBL5274333) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PDB UniChem	PDB	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Deoxyhypusine synthase (Homo sapiens)	BDBM50612292 (CHEMBL5268272) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50155926 (CHEMBL3183703) Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Deoxyhypusine synthase (Homo sapiens)	BDBM50612295 (CHEMBL5267547) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Deoxyhypusine synthase (Homo sapiens)	BDBM50612291 (CHEMBL5278471) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	UniChem		n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50607509 (CHEMBL5219789) Show SMILES CN[C@@H]1COc2c(cnn2C1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50607509 (CHEMBL5219789) Show SMILES CN[C@@H]1COc2c(cnn2C1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	51	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Deoxyhypusine synthase (Homo sapiens)	BDBM50514710 (CHEMBL4555677) Show SMILES Brc1ccc2cc(sc2c1)C(=O)Nc1cccc2[nH]ccc12 Show InChI InChI=1S/C17H11BrN2OS/c18-11-5-4-10-8-16(22-15(10)9-11)17(21)20-14-3-1-2-13-12(14)6-7-19-13/h1-9,19H,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabel...				J Med Chem 63: 3215-3226 (2020) Article DOI: 10.1021/acs.jmedchem.9b01979 BindingDB Entry DOI: 10.7270/Q2K35Z1V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Deoxyhypusine synthase (Homo sapiens)	BDBM50514710 (CHEMBL4555677) Show SMILES Brc1ccc2cc(sc2c1)C(=O)Nc1cccc2[nH]ccc12 Show InChI InChI=1S/C17H11BrN2OS/c18-11-5-4-10-8-16(22-15(10)9-11)17(21)20-14-3-1-2-13-12(14)6-7-19-13/h1-9,19H,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	PDB	n/a	n/a	62	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50607509 (CHEMBL5219789) Show SMILES CN[C@@H]1COc2c(cnn2C1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50607506 (CHEMBL5219660) Show SMILES O=C(Nc1c2CCCc2cc2CCCc12)NS(=O)(=O)c1cnn2CCCOc12 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair
Deoxyhypusine synthase (Homo sapiens)	BDBM50612294 (CHEMBL5281395) Show SMILES Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PDB UniChem	PDB	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50607503 (CHEMBL5220378) Show SMILES CC(C)n1cc(cn1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	86	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair
Deoxyhypusine synthase (Homo sapiens)	BDBM50514715 (CHEMBL4543218) Show SMILES Ic1ccc2cc(sc2c1)C(=O)Nc1cccc2[nH]ccc12 Show InChI InChI=1S/C17H11IN2OS/c18-11-5-4-10-8-16(22-15(10)9-11)17(21)20-14-3-1-2-13-12(14)6-7-19-13/h1-9,19H,(H,20,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	92	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Co., Ltd Curated by ChEMBL					Assay Description Inhibition of human N-terminal His6-tagged TEV protease site linked DHPS expressed in Escherichia coli BL21 (DE3) assessed as reduction in radiolabel...				J Med Chem 63: 3215-3226 (2020) Article DOI: 10.1021/acs.jmedchem.9b01979 BindingDB Entry DOI: 10.7270/Q2K35Z1V
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50607509 (CHEMBL5219789) Show SMILES CN[C@@H]1COc2c(cnn2C1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c01250 BindingDB Entry DOI: 10.7270/Q2WD44PZ
					More data for this Ligand-Target Pair

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