Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50000472   

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
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50006222 ((1S,2R,5R)-5-(6-Amino-purin-9-yl)-3-hydroxymethyl-...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C(CO)[C@@H](O)[C@H]1O |r,t:13| Show InChI InChI=1S/C11H13N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h1,3-4,6,8-9,17-19H,2H2,(H2,12,13,14)/t6-,8-,9+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	3.80	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 activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy) rate of inactivation by NpcA				J Med Chem 35: 1782-91 (1992) BindingDB Entry DOI: 10.7270/Q23J3BW0
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50006218 ((1R,2S,3R)-3-(6-amino-9H-purin-9-yl)cyclopentane-1...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1CC[C@@H](O)[C@H]1O Show InChI InChI=1S/C10H13N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h3-6,8,16-17H,1-2H2,(H2,11,12,13)/t5-,6-,8+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	12	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 activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).				J Med Chem 35: 1782-91 (1992) BindingDB Entry DOI: 10.7270/Q23J3BW0
					More data for this Ligand-Target Pair				3D Structure (docked)
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50006220 (3-(6-Amino-purin-9-yl)-5-vinyl-cyclopentane-1,2-di...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@H](C=C)[C@@H](O)[C@H]1O Show InChI InChI=1S/C12H15N5O2/c1-2-6-3-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h2,4-7,9-10,18-19H,1,3H2,(H2,13,14,15)/t6-,7+,9+,10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	22	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 activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).				J Med Chem 35: 1782-91 (1992) BindingDB Entry DOI: 10.7270/Q23J3BW0
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50006221 (3-(6-Amino-purin-9-yl)-5-methyl-cyclopentane-1,2-d...) Show SMILES C[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C11H15N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h3-6,8-9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6+,8+,9-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	27	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 activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).				J Med Chem 35: 1782-91 (1992) BindingDB Entry DOI: 10.7270/Q23J3BW0
					More data for this Ligand-Target Pair				3D Structure (docked)
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50006215 ((1'R,2'S,3'R)-9-(2',3'-dihydroxycyclopent-4'-enyl)...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C=C[C@@H](O)[C@H]1O |c:13| Show InChI InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6-,8+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	49	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 activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).				J Med Chem 35: 1782-91 (1992) BindingDB Entry DOI: 10.7270/Q23J3BW0
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50006217 (3-(6-Amino-purin-9-yl)-5-ethyl-cyclopentane-1,2-di...) Show SMILES CC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C12H17N5O2/c1-2-6-3-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h4-7,9-10,18-19H,2-3H2,1H3,(H2,13,14,15)/t6-,7+,9+,10-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	586	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 activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).				J Med Chem 35: 1782-91 (1992) BindingDB Entry DOI: 10.7270/Q23J3BW0
					More data for this Ligand-Target Pair				3D Structure (docked)
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50006219 (3-(6-Amino-purin-9-yl)-5-methyl-cyclopentane-1,2-d...) Show SMILES C[C@@H]1C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 Show InChI InChI=1S/C11H15N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h3-6,8-9,17-18H,2H2,1H3,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.02E+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 Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).				J Med Chem 35: 1782-91 (1992) BindingDB Entry DOI: 10.7270/Q23J3BW0
					More data for this Ligand-Target Pair				3D Structure (docked)
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50006223 (5-(6-Amino-purin-9-yl)-3-methyl-cyclopent-3-ene-1,...) Show SMILES CC1=C[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 |t:1| Show InChI InChI=1S/C11H13N5O2/c1-5-2-6(9(18)8(5)17)16-4-15-7-10(12)13-3-14-11(7)16/h2-4,6,8-9,17-18H,1H3,(H2,12,13,14)/t6-,8-,9+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	9.15E+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 Inhibitory activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).				J Med Chem 35: 1782-91 (1992) BindingDB Entry DOI: 10.7270/Q23J3BW0
					More data for this Ligand-Target Pair
Adenosylhomocysteinase (Homo sapiens (Human))	BDBM50006216 (3-(6-Amino-purin-9-yl)-5-phenyl-cyclopentane-1,2-d...) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1C[C@@H]([C@@H](O)[C@H]1O)c1ccccc1 Show InChI InChI=1S/C16H17N5O2/c17-15-12-16(19-7-18-15)21(8-20-12)11-6-10(13(22)14(11)23)9-4-2-1-3-5-9/h1-5,7-8,10-11,13-14,22-23H,6H2,(H2,17,18,19)/t10-,11-,13-,14+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.76E+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 activity of the compound against bovine liver S-adenosyl-L-homocysteine hydrolase (AdoHcy).				J Med Chem 35: 1782-91 (1992) BindingDB Entry DOI: 10.7270/Q23J3BW0
					More data for this Ligand-Target Pair