Compile Data Set for Download or QSAR

Found 12 hits of ic50 for UniProtKB: P0DN79   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cystathionine beta-synthase (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES [#8]-[#6](=O)-[#6]-1=[#6]\[#6](-[#6]=[#6]-[#6]-1=O)=[#6](\c1ccc(-[#8])c(c1)-[#6](-[#8])=O)-c1ccc(-[#8])c(c1)-[#6](-[#8])=O |c:6,t:3| Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CBS (unknown origin) by AzMC based fluorescence assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.8b01720 BindingDB Entry DOI: 10.7270/Q2W380Z9
					More data for this Ligand-Target Pair
Cystathionine beta-synthase (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES [#8]-[#6](=O)-[#6]-1=[#6]\[#6](-[#6]=[#6]-[#6]-1=O)=[#6](\c1ccc(-[#8])c(c1)-[#6](-[#8])=O)-c1ccc(-[#8])c(c1)-[#6](-[#8])=O |c:6,t:3| Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of CBS (unknown origin) by methylene blue method				Citation and Details Article DOI: 10.1021/acs.jmedchem.8b01720 BindingDB Entry DOI: 10.7270/Q2W380Z9
					More data for this Ligand-Target Pair
Cystathionine beta-synthase (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES [#8]-[#6](=O)-[#6]-1=[#6]\[#6](-[#6]=[#6]-[#6]-1=O)=[#6](\c1ccc(-[#8])c(c1)-[#6](-[#8])=O)-c1ccc(-[#8])c(c1)-[#6](-[#8])=O |c:6,t:3| Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.42E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human CBS by methylene blue method				Citation and Details Article DOI: 10.1021/acs.jmedchem.8b01720 BindingDB Entry DOI: 10.7270/Q2W380Z9
					More data for this Ligand-Target Pair
Cystathionine beta-synthase (Homo sapiens (Human))	BDBM50064289 (CHEMBL3403661) Show SMILES COc1cc(\C=C2/NC(=S)NC2=O)ccc1OC(C)=O Show InChI InChI=1S/C13H12N2O4S/c1-7(16)19-10-4-3-8(6-11(10)18-2)5-9-12(17)15-13(20)14-9/h3-6H,1-2H3,(H2,14,15,17,20)/b9-5-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of full-length wild-type cystathionine beta-synthase (unknown origin) assessed as inhibition of H2S production by fluorescence assay in pr...				Bioorg Med Chem Lett 25: 1064-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.013 BindingDB Entry DOI: 10.7270/Q2MW2JT9
					More data for this Ligand-Target Pair
Cystathionine beta-synthase (Homo sapiens (Human))	BDBM50064264 (CHEMBL3403662) Show SMILES COc1cc(\C=C2/N=C(SC)N(C)C2=O)ccc1O |t:7| Show InChI InChI=1S/C13H14N2O3S/c1-15-12(17)9(14-13(15)19-3)6-8-4-5-10(16)11(7-8)18-2/h4-7,16H,1-3H3/b9-6-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of full-length wild-type cystathionine beta-synthase (unknown origin) assessed as inhibition of H2S production by fluorescence assay in pr...				Bioorg Med Chem Lett 25: 1064-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.013 BindingDB Entry DOI: 10.7270/Q2MW2JT9
					More data for this Ligand-Target Pair
Cystathionine beta-synthase (Homo sapiens (Human))	BDBM50064292 (Rubrolide A) Show SMILES Oc1c(Br)cc(\C=C2/OC(=O)C=C2c2cc(Br)c(O)c(Br)c2)cc1Br |c:11| Show InChI InChI=1S/C17H8Br4O4/c18-10-1-7(2-11(19)16(10)23)3-14-9(6-15(22)25-14)8-4-12(20)17(24)13(21)5-8/h1-6,23-24H/b14-3-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.08E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of full-length wild-type cystathionine beta-synthase (unknown origin) assessed as inhibition of H2S production by fluorescence assay in pr...				Bioorg Med Chem Lett 25: 1064-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.013 BindingDB Entry DOI: 10.7270/Q2MW2JT9
					More data for this Ligand-Target Pair
Cystathionine beta-synthase (Homo sapiens (Human))	BDBM50064290 (CHEMBL1956805) Show SMILES Oc1ccc(\C=C2/NC(=S)NC2=O)cc1O Show InChI InChI=1S/C10H8N2O3S/c13-7-2-1-5(4-8(7)14)3-6-9(15)12-10(16)11-6/h1-4,13-14H,(H2,11,12,15,16)/b6-3-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.25E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of full-length wild-type cystathionine beta-synthase (unknown origin) assessed as inhibition of H2S production by fluorescence assay in pr...				Bioorg Med Chem Lett 25: 1064-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.013 BindingDB Entry DOI: 10.7270/Q2MW2JT9
					More data for this Ligand-Target Pair
Cystathionine beta-synthase (Homo sapiens (Human))	BDBM50064263 (CHEMBL3403663) Show SMILES [Na+].C[C@@]12CCC(=O)c3coc(c13)C(=O)c1cc3cccc(OS([O-])(=O)=O)c3cc21 |r| Show InChI InChI=1S/C20H14O7S.Na/c1-20-6-5-15(21)13-9-26-19(17(13)20)18(22)12-7-10-3-2-4-16(27-28(23,24)25)11(10)8-14(12)20;/h2-4,7-9H,5-6H2,1H3,(H,23,24,25);/q;+1/p-1/t20-;/m0./s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.36E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of full-length wild-type cystathionine beta-synthase (unknown origin) assessed as inhibition of H2S production by fluorescence assay in pr...				Bioorg Med Chem Lett 25: 1064-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.013 BindingDB Entry DOI: 10.7270/Q2MW2JT9
					More data for this Ligand-Target Pair
Cystathionine beta-synthase (Homo sapiens (Human))	BDBM50108773 (4,5-Dibromo-1H-pyrrole-2-carboxylic acid amide | 4...) Show SMILES NC(=O)c1cc(Br)c(Br)[nH]1 Show InChI InChI=1S/C5H4Br2N2O/c6-2-1-3(5(8)10)9-4(2)7/h1,9H,(H2,8,10)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.56E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of full-length wild-type cystathionine beta-synthase (unknown origin) assessed as inhibition of H2S production by fluorescence assay in pr...				Bioorg Med Chem Lett 25: 1064-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.013 BindingDB Entry DOI: 10.7270/Q2MW2JT9
					More data for this Ligand-Target Pair
Cystathionine beta-synthase (Homo sapiens (Human))	BDBM50064265 (CHEMBL1956777) Show SMILES O=C1NC(=S)N\C1=C/c1ccccc1 Show InChI InChI=1S/C10H8N2OS/c13-9-8(11-10(14)12-9)6-7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)/b8-6-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of full-length wild-type cystathionine beta-synthase (unknown origin) assessed as inhibition of H2S production by fluorescence assay in pr...				Bioorg Med Chem Lett 25: 1064-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.013 BindingDB Entry DOI: 10.7270/Q2MW2JT9
					More data for this Ligand-Target Pair
Cystathionine beta-synthase (Homo sapiens (Human))	BDBM50064291 (CHEMBL1957775) Show SMILES COc1cc(\C=C2/NC(=S)NC2=O)ccc1O Show InChI InChI=1S/C11H10N2O3S/c1-16-9-5-6(2-3-8(9)14)4-7-10(15)13-11(17)12-7/h2-5,14H,1H3,(H2,12,13,15,17)/b7-4-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.87E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Utah Curated by ChEMBL					Assay Description Inhibition of full-length wild-type cystathionine beta-synthase (unknown origin) assessed as inhibition of H2S production by fluorescence assay in pr...				Bioorg Med Chem Lett 25: 1064-6 (2015) Article DOI: 10.1016/j.bmcl.2015.01.013 BindingDB Entry DOI: 10.7270/Q2MW2JT9
					More data for this Ligand-Target Pair
Cystathionine beta-synthase (Homo sapiens (Human))	BDBM60996 (5-[(3-carboxy-4-hydroxy-phenyl)-(3-carboxy-4-keto-...) Show SMILES [#8]-[#6](=O)-[#6]-1=[#6]\[#6](-[#6]=[#6]-[#6]-1=O)=[#6](\c1ccc(-[#8])c(c1)-[#6](-[#8])=O)-c1ccc(-[#8])c(c1)-[#6](-[#8])=O |c:6,t:3| Show InChI InChI=1S/C22H14O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	>6.50E+5	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of wild type human CBS expressed in HEK293T cells assessed as reduction in H2S contents				Citation and Details Article DOI: 10.1021/acs.jmedchem.8b01720 BindingDB Entry DOI: 10.7270/Q2W380Z9
					More data for this Ligand-Target Pair