Compile Data Set for Download or QSAR

Found 178 hits with Last Name = 'smith' and Initial = 'mj'   

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
Thymidylate synthase (Mus musculus)	BDBM50008294 (2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity was evaluated against thymidylate synthase				J Med Chem 28: 1468-76 (1985) BindingDB Entry DOI: 10.7270/Q2348JDZ
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Mus musculus (Mouse))	BDBM50008294 (2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity was evaluated against dihydrofolate reductase				J Med Chem 28: 1468-76 (1985) BindingDB Entry DOI: 10.7270/Q2348JDZ
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14239 (5-(carboxymethoxy)-10-{[1-(phenylmethane)sulfonylp...) Show SMILES OC(=O)COc1c(sc2c1sc1cc(NC3CCN(CC3)S(=O)(=O)Cc3ccccc3)ccc21)C(O)=O Show InChI InChI=1S/C25H24N2O7S3/c28-20(29)13-34-21-23-22(36-24(21)25(30)31)18-7-6-17(12-19(18)35-23)26-16-8-10-27(11-9-16)37(32,33)14-15-4-2-1-3-5-15/h1-7,12,16,26H,8-11,13-14H2,(H,28,29)(H,30,31)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	370	-36.7	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human))	BDBM14239 (5-(carboxymethoxy)-10-{[1-(phenylmethane)sulfonylp...) Show SMILES OC(=O)COc1c(sc2c1sc1cc(NC3CCN(CC3)S(=O)(=O)Cc3ccccc3)ccc21)C(O)=O Show InChI InChI=1S/C25H24N2O7S3/c28-20(29)13-34-21-23-22(36-24(21)25(30)31)18-7-6-17(12-19(18)35-23)26-16-8-10-27(11-9-16)37(32,33)14-15-4-2-1-3-5-15/h1-7,12,16,26H,8-11,13-14H2,(H,28,29)(H,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	380	-36.6	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14234 (5-(carboxymethoxy)-10-[(cyclohexylmethyl)amino]-3,...) Show SMILES OC(=O)COc1c(sc2c1sc1cc(NCC3CCCCC3)ccc21)C(O)=O Show InChI InChI=1S/C20H21NO5S2/c22-15(23)10-26-16-18-17(28-19(16)20(24)25)13-7-6-12(8-14(13)27-18)21-9-11-4-2-1-3-5-11/h6-8,11,21H,1-5,9-10H2,(H,22,23)(H,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	680	-35.2	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14236 (5-(carboxymethoxy)-10-(cyclohexylamino)-3,7-dithia...) Show SMILES OC(=O)COc1c(sc2c1sc1cc(NC3CCCCC3)ccc21)C(O)=O Show InChI InChI=1S/C19H19NO5S2/c21-14(22)9-25-15-17-16(27-18(15)19(23)24)12-7-6-11(8-13(12)26-17)20-10-4-2-1-3-5-10/h6-8,10,20H,1-5,9H2,(H,21,22)(H,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	740	-35.0	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14233 (5-(carboxymethoxy)-9-[(cyclohexylmethyl)amino]-3,7...) Show SMILES OC(=O)COc1c(sc2c1sc1c(NCC3CCCCC3)cccc21)C(O)=O Show InChI InChI=1S/C20H21NO5S2/c22-14(23)10-26-15-18-17(28-19(15)20(24)25)12-7-4-8-13(16(12)27-18)21-9-11-5-2-1-3-6-11/h4,7-8,11,21H,1-3,5-6,9-10H2,(H,22,23)(H,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	920	-34.5	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14238 (5-(carboxymethoxy)-10-{[1-(ethanesulfonyl)piperidi...) Show SMILES CCS(=O)(=O)N1CCC(CC1)Nc1ccc2c(c1)sc1c(OCC(O)=O)c(sc21)C(O)=O Show InChI InChI=1S/C20H22N2O7S3/c1-2-32(27,28)22-7-5-11(6-8-22)21-12-3-4-13-14(9-12)30-18-16(29-10-15(23)24)19(20(25)26)31-17(13)18/h3-4,9,11,21H,2,5-8,10H2,1H3,(H,23,24)(H,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.60E+3	-33.1	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14235 (5-(carboxymethoxy)-9-(cyclohexylamino)-3,7-dithiat...) Show SMILES OC(=O)COc1c(sc2c1sc1c(NC3CCCCC3)cccc21)C(O)=O Show InChI InChI=1S/C19H19NO5S2/c21-13(22)9-25-14-17-16(27-18(14)19(23)24)11-7-4-8-12(15(11)26-17)20-10-5-2-1-3-6-10/h4,7-8,10,20H,1-3,5-6,9H2,(H,21,22)(H,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.70E+3	-32.9	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14237 (5-(carboxymethoxy)-10-(oxan-4-ylamino)-3,7-dithiat...) Show SMILES OC(=O)COc1c(sc2c3ccc(NC4CCOCC4)cc3sc12)C(O)=O Show InChI InChI=1S/C18H17NO6S2/c20-13(21)8-25-14-16-15(27-17(14)18(22)23)11-2-1-10(7-12(11)26-16)19-9-3-5-24-6-4-9/h1-2,7,9,19H,3-6,8H2,(H,20,21)(H,22,23)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.40E+3	-32.1	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14232 (5-(carboxymethoxy)-10-chloro-3,7-dithiatricyclo[6....) Show SMILES OC(=O)COc1c(sc2c1sc1cc(Cl)ccc21)C(O)=O Show InChI InChI=1S/C13H7ClO5S2/c14-5-1-2-6-7(3-5)20-11-9(19-4-8(15)16)12(13(17)18)21-10(6)11/h1-3H,4H2,(H,15,16)(H,17,18)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.50E+3	-31.1	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human))	BDBM14230 (5-(carboxymethoxy)-3,7-dithiatricyclo[6.4.0.0^{2,6...) Show SMILES OC(=O)COc1c(sc2c1sc1ccccc21)C(O)=O Show InChI InChI=1S/C13H8O5S2/c14-8(15)5-18-9-11-10(20-12(9)13(16)17)6-3-1-2-4-7(6)19-11/h1-4H,5H2,(H,14,15)(H,16,17)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.10E+3	-30.7	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14230 (5-(carboxymethoxy)-3,7-dithiatricyclo[6.4.0.0^{2,6...) Show SMILES OC(=O)COc1c(sc2c1sc1ccccc21)C(O)=O Show InChI InChI=1S/C13H8O5S2/c14-8(15)5-18-9-11-10(20-12(9)13(16)17)6-3-1-2-4-7(6)19-11/h1-4H,5H2,(H,14,15)(H,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	9.20E+3	-28.7	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14231 (5-(carboxymethoxy)-9-chloro-3,7-dithiatricyclo[6.4...) Show SMILES OC(=O)COc1c(sc2c1sc1c(Cl)cccc21)C(O)=O Show InChI InChI=1S/C13H7ClO5S2/c14-6-3-1-2-5-9(6)20-11-8(19-4-7(15)16)12(13(17)18)21-10(5)11/h1-3H,4H2,(H,15,16)(H,17,18)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.00E+4	-28.5	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14228 (5-(carboxymethoxy)-3-thiatricyclo[7.4.0.0^{2,6}]tr...) Show SMILES OC(=O)COc1c(sc2c1ccc1ccccc21)C(O)=O Show InChI InChI=1S/C15H10O5S/c16-11(17)7-20-12-10-6-5-8-3-1-2-4-9(8)13(10)21-14(12)15(18)19/h1-6H,7H2,(H,16,17)(H,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.10E+4	-28.3	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14225 (3-(carboxymethoxy)-6-[(1-phenyl-1H-pyrazol-3-yl)ca...) Show SMILES OC(=O)COc1c(sc2cc(ccc12)C(=O)Nc1ccn(n1)-c1ccccc1)C(O)=O Show InChI InChI=1S/C21H15N3O6S/c25-17(26)11-30-18-14-7-6-12(10-15(14)31-19(18)21(28)29)20(27)22-16-8-9-24(23-16)13-4-2-1-3-5-13/h1-10H,11H2,(H,25,26)(H,28,29)(H,22,23,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.00E+4	-26.6	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14223 (3-(carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothio...) Show SMILES OC(=O)COc1c(sc2cc(ccc12)-c1ccc(O)cc1)C(O)=O Show InChI InChI=1S/C17H12O6S/c18-11-4-1-9(2-5-11)10-3-6-12-13(7-10)24-16(17(21)22)15(12)23-8-14(19)20/h1-7,18H,8H2,(H,19,20)(H,21,22)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.60E+4	-25.9	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14224 (3-(carboxymethoxy)-6-(thiophen-2-yl)-1-benzothioph...) Show SMILES OC(=O)COc1c(sc2cc(ccc12)-c1cccs1)C(O)=O Show InChI InChI=1S/C15H10O5S2/c16-12(17)7-20-13-9-4-3-8(10-2-1-5-21-10)6-11(9)22-14(13)15(18)19/h1-6H,7H2,(H,16,17)(H,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.00E+4	-25.6	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14227 (3-(carboxymethoxy)-7-methyl-1-benzothiophene-2-car...) Show SMILES Cc1cccc2c(OCC(O)=O)c(sc12)C(O)=O Show InChI InChI=1S/C12H10O5S/c1-6-3-2-4-7-9(17-5-8(13)14)11(12(15)16)18-10(6)7/h2-4H,5H2,1H3,(H,13,14)(H,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.70E+4	-25.3	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14221 (6-bromo-3-(carboxymethoxy)-1-benzothiophene-2-carb...) Show SMILES OC(=O)COc1c(sc2cc(Br)ccc12)C(O)=O Show InChI InChI=1S/C11H7BrO5S/c12-5-1-2-6-7(3-5)18-10(11(15)16)9(6)17-4-8(13)14/h1-3H,4H2,(H,13,14)(H,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.20E+4	-24.7	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14220 (3-[carboxy(fluoro)methoxy]-6-chloro-1-benzothiophe...) Show SMILES OC(=O)C(F)Oc1c(sc2cc(Cl)ccc12)C(O)=O Show InChI InChI=1S/C11H6ClFO5S/c12-4-1-2-5-6(3-4)19-8(10(14)15)7(5)18-9(13)11(16)17/h1-3,9H,(H,14,15)(H,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.20E+4	-24.2	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14218 (3-(carboxymethoxy)-6-chloro-1-benzothiophene-2-car...) Show SMILES OC(=O)COc1c(sc2cc(Cl)ccc12)C(O)=O Show InChI InChI=1S/C11H7ClO5S/c12-5-1-2-6-7(3-5)18-10(11(15)16)9(6)17-4-8(13)14/h1-3H,4H2,(H,13,14)(H,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.10E+4	-23.8	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14216 (3-(carboxymethoxy)thieno[3,2-b]pyridine-2-carboxyl...) Show SMILES OC(=O)COc1c(sc2cccnc12)C(O)=O Show InChI InChI=1S/C10H7NO5S/c12-6(13)4-16-8-7-5(2-1-3-11-7)17-9(8)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	7.70E+4	-23.2	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14226 (3-(carboxymethoxy)-7-chloro-1-benzothiophene-2-car...) Show SMILES OC(=O)COc1c(sc2c(Cl)cccc12)C(O)=O Show InChI InChI=1S/C11H7ClO5S/c12-6-3-1-2-5-8(17-4-7(13)14)10(11(15)16)18-9(5)6/h1-3H,4H2,(H,13,14)(H,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.19E+5	-22.4	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14222 (3-(carboxymethoxy)-6-phenyl-1-benzothiophene-2-car...) Show SMILES OC(=O)COc1c(sc2cc(ccc12)-c1ccccc1)C(O)=O Show InChI InChI=1S/C17H12O5S/c18-14(19)9-22-15-12-7-6-11(10-4-2-1-3-5-10)8-13(12)23-16(15)17(20)21/h1-8H,9H2,(H,18,19)(H,20,21)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.28E+5	-22.0	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14214 (3-(carboxymethoxy)-1-benzothiophene-2-carboxylic a...) Show SMILES OC(=O)COc1c(sc2ccccc12)C(O)=O Show InChI InChI=1S/C11H8O5S/c12-8(13)5-16-9-6-3-1-2-4-7(6)17-10(9)11(14)15/h1-4H,5H2,(H,12,13)(H,14,15)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.60E+5	-21.4	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14211 (3-(carboxymethoxy)thieno[2,3-b]pyridine-2-carboxyl...) Show SMILES OC(=O)COc1c(sc2ncccc12)C(O)=O Show InChI InChI=1S/C10H7NO5S/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents	DrugBank MMDB PDB Article PubMed	2.30E+5	-20.6	n/a	n/a	n/a	n/a	n/a	7.4	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14217 (3-(carboxymethoxy)thieno[3,2-b]thiophene-2-carboxy...) Show SMILES OC(=O)COc1c(sc2ccsc12)C(O)=O Show InChI InChI=1S/C9H6O5S2/c10-5(11)3-14-6-7-4(1-2-15-7)16-8(6)9(12)13/h1-2H,3H2,(H,10,11)(H,12,13)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	2.80E+5	-20.1	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14229 (5-(carboxymethoxy)-3-thia-8-azatricyclo[7.4.0.0^{2...) Show SMILES OC(=O)COc1c(sc2c1cnc1ccccc21)C(O)=O Show InChI InChI=1S/C14H9NO5S/c16-10(17)6-20-11-8-5-15-9-4-2-1-3-7(9)12(8)21-13(11)14(18)19/h1-5H,6H2,(H,16,17)(H,18,19)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>5.00E+5	>-18.8	n/a	n/a	n/a	n/a	n/a	n/a	25
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14212 (3-(carboxymethoxy)naphthalene-2-carboxylic acid | ...) Show SMILES OC(=O)COc1cc2ccccc2cc1C(O)=O Show InChI InChI=1S/C13H10O5/c14-12(15)7-18-11-6-9-4-2-1-3-8(9)5-10(11)13(16)17/h1-6H,7H2,(H,14,15)(H,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents Similars	Article PubMed	8.60E+5	-17.3	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14213 (3-(carboxymethoxy)furo[2,3-b]pyridine-2-carboxylic...) Show SMILES OC(=O)COc1c(oc2ncccc12)C(O)=O Show InChI InChI=1S/C10H7NO6/c12-6(13)4-16-7-5-2-1-3-11-9(5)17-8(7)10(14)15/h1-3H,4H2,(H,12,13)(H,14,15)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>2.50E+6	>-14.7	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14219 (3-(1-carboxyethoxy)-6-chloro-1-benzothiophene-2-ca...) Show SMILES CC(Oc1c(sc2cc(Cl)ccc12)C(O)=O)C(O)=O Show InChI InChI=1S/C12H9ClO5S/c1-5(11(14)15)18-9-7-3-2-6(13)4-8(7)19-10(9)12(16)17/h2-5H,1H3,(H,14,15)(H,16,17)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>2.50E+6	>-14.7	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Tyrosine-protein phosphatase non-receptor type 1 [1-298] (Homo sapiens (Human))	BDBM14215 (3-(carboxymethoxy)-6-methylthieno[3,2-c]pyridine-2...) Show SMILES Cc1cc2sc(C(O)=O)c(OCC(O)=O)c2cn1 Show InChI InChI=1S/C11H9NO5S/c1-5-2-7-6(3-12-5)9(17-4-8(13)14)10(18-7)11(15)16/h2-3H,4H2,1H3,(H,13,14)(H,15,16)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	>2.50E+6	>-14.7	n/a	n/a	n/a	n/a	n/a	7.0	22
Wyeth Research					Assay Description The enzymatic assay was carried out at room temperature in 96-well plates. The initial rate of PTPase-catalyzed hydrolysis of p-nitrophenol phosphate...				Bioorg Med Chem 14: 2162-77 (2006) Article DOI: 10.1016/j.bmc.2005.11.005 BindingDB Entry DOI: 10.7270/Q289143K
					More data for this Ligand-Target Pair				3D Structure (docked)
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50034758 ((E)-7-(3-{4-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-en...) Show SMILES OC(=O)CCCC\C=C(\c1cccnc1)c1cccc(OCc2ccc(cc2)[C@H]2OC[C@@H](C\C=C/CCC(O)=O)[C@H](O2)c2ccccc2O)c1 Show InChI InChI=1S/C41H43NO8/c43-37-17-8-7-16-36(37)40-33(11-3-1-5-18-38(44)45)28-49-41(50-40)30-22-20-29(21-23-30)27-48-34-14-9-12-31(25-34)35(32-13-10-24-42-26-32)15-4-2-6-19-39(46)47/h1,3,7-10,12-17,20-26,33,40-41,43H,2,4-6,11,18-19,27-28H2,(H,44,45)(H,46,47)/b3-1-,35-15+/t33-,40+,41+/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
ZENECA Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against human microsomal thromboxane synthase.				J Med Chem 38: 1608-28 (1995) BindingDB Entry DOI: 10.7270/Q2319TWW
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50034762 ((E)-7-(4-{6-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-en...) Show SMILES CC(C)(CCCCCc1ccc(cc1)C(=C/CCCCC(O)=O)\c1cccnc1)[C@H]1OC[C@@H](C\C=C/CCC(O)=O)[C@H](O1)c1ccccc1O Show InChI InChI=1S/C42H53NO7/c1-42(2,41-49-30-34(16-7-3-9-21-38(45)46)40(50-41)36-19-11-12-20-37(36)44)27-13-5-6-15-31-23-25-32(26-24-31)35(33-17-14-28-43-29-33)18-8-4-10-22-39(47)48/h3,7,11-12,14,17-20,23-26,28-29,34,40-41,44H,4-6,8-10,13,15-16,21-22,27,30H2,1-2H3,(H,45,46)(H,47,48)/b7-3-,35-18+/t34-,40+,41+/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
ZENECA Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against human microsomal thromboxane synthase.				J Med Chem 38: 1608-28 (1995) BindingDB Entry DOI: 10.7270/Q2319TWW
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50034767 ((E)-7-(4-{5-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-en...) Show SMILES OC(=O)CCCC\C=C(/c1ccc(OCCCCC[C@H]2OC[C@@H](C\C=C/CCC(O)=O)[C@H](O2)c2ccccc2O)cc1)c1cccnc1 Show InChI InChI=1S/C39H47NO8/c41-35-17-10-9-16-34(35)39-31(13-4-1-6-18-36(42)43)28-47-38(48-39)20-8-3-11-26-46-32-23-21-29(22-24-32)33(30-14-12-25-40-27-30)15-5-2-7-19-37(44)45/h1,4,9-10,12,14-17,21-25,27,31,38-39,41H,2-3,5-8,11,13,18-20,26,28H2,(H,42,43)(H,44,45)/b4-1-,33-15+/t31-,38+,39+/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
ZENECA Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against human microsomal thromboxane synthase.				J Med Chem 38: 1608-28 (1995) BindingDB Entry DOI: 10.7270/Q2319TWW
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50036368 ((Z)-6-[2-(1,1-Dimethyl-2-phenyl-ethyl)-4-pyridin-3...) Show SMILES CC(C)(Cc1ccccc1)C1OCC(C\C=C/CCC(O)=O)C(O1)c1cccnc1 Show InChI InChI=1S/C25H31NO4/c1-25(2,16-19-10-5-3-6-11-19)24-29-18-21(12-7-4-8-14-22(27)28)23(30-24)20-13-9-15-26-17-20/h3-7,9-11,13,15,17,21,23-24H,8,12,14,16,18H2,1-2H3,(H,27,28)/b7-4-	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
ZENECA Pharmaceuticals Curated by ChEMBL					Assay Description In vitro Inhibition of thromboxane synthase from human blood platelet microsomes				J Med Chem 38: 686-94 (1995) BindingDB Entry DOI: 10.7270/Q24Q7T2K
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50025149 (2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3Cl)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H22ClN5O6/c1-2-9-30(12-13-3-5-17-15(10-13)22(34)29-24(26)28-17)19-7-4-14(11-16(19)25)21(33)27-18(23(35)36)6-8-20(31)32/h1,3-5,7,10-11,18H,6,8-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for the inhibition of L1210 thymidylate synthase				J Med Chem 29: 468-72 (1986) BindingDB Entry DOI: 10.7270/Q2HH6J3P
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50025148 (2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...) Show SMILES Nc1nc2ccc(CN(CC#C)c3c(Cl)cc(cc3Cl)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H21Cl2N5O6/c1-2-7-31(11-12-3-4-17-14(8-12)22(35)30-24(27)29-17)20-15(25)9-13(10-16(20)26)21(34)28-18(23(36)37)5-6-19(32)33/h1,3-4,8-10,18H,5-7,11H2,(H,28,34)(H,32,33)(H,36,37)(H3,27,29,30,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for the inhibition of L1210 thymidylate synthase with CB3717 as control				J Med Chem 29: 468-72 (1986) BindingDB Entry DOI: 10.7270/Q2HH6J3P
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50036355 ((Z)-6-{2-[1-(2-Cyano-4-fluoro-phenoxy)-1-methyl-et...) Show SMILES CC(C)(Oc1ccc(F)cc1C#N)C1OCC(C\C=C/CCC(O)=O)C(O1)c1cccnc1 Show InChI InChI=1S/C25H27FN2O5/c1-25(2,33-21-11-10-20(26)13-19(21)14-27)24-31-16-18(7-4-3-5-9-22(29)30)23(32-24)17-8-6-12-28-15-17/h3-4,6,8,10-13,15,18,23-24H,5,7,9,16H2,1-2H3,(H,29,30)/b4-3-	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
ZENECA Pharmaceuticals Curated by ChEMBL					Assay Description In vitro Inhibition of thromboxane synthase from human blood platelet microsomes				J Med Chem 38: 686-94 (1995) BindingDB Entry DOI: 10.7270/Q24Q7T2K
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50010960 ((E)-7-Phenyl-7-pyridin-3-yl-hept-6-enoic acid | 7-...) Show SMILES OC(=O)CCCC\C=C(/c1ccccc1)c1cccnc1 Show InChI InChI=1S/C18H19NO2/c20-18(21)12-6-2-5-11-17(15-8-3-1-4-9-15)16-10-7-13-19-14-16/h1,3-4,7-11,13-14H,2,5-6,12H2,(H,20,21)/b17-11+	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
ZENECA Pharmaceuticals Curated by ChEMBL					Assay Description In vitro Inhibition of thromboxane synthase from human blood platelet microsomes				J Med Chem 38: 686-94 (1995) BindingDB Entry DOI: 10.7270/Q24Q7T2K
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50025150 (2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...) Show SMILES Cc1cc(ccc1C(=O)NC(CCC(O)=O)C(O)=O)N(CC#C)Cc1ccc2nc(N)[nH]c(=O)c2c1 Show InChI InChI=1S/C25H25N5O6/c1-3-10-30(13-15-4-7-19-18(12-15)23(34)29-25(26)28-19)16-5-6-17(14(2)11-16)22(33)27-20(24(35)36)8-9-21(31)32/h1,4-7,11-12,20H,8-10,13H2,2H3,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was evaluated in vitro for the inhibition of L1210 thymidylate synthase with CB3717 as control				J Med Chem 29: 468-72 (1986) BindingDB Entry DOI: 10.7270/Q2HH6J3P
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50036354 ((Z)-6-{2-[1-(4-Fluoro-2-nitro-phenoxy)-1-methyl-et...) Show SMILES CC(C)(Oc1ccc(F)cc1[N+]([O-])=O)C1OCC(C\C=C/CCC(O)=O)C(O1)c1cccnc1 Show InChI InChI=1S/C24H27FN2O7/c1-24(2,34-20-11-10-18(25)13-19(20)27(30)31)23-32-15-17(7-4-3-5-9-21(28)29)22(33-23)16-8-6-12-26-14-16/h3-4,6,8,10-14,17,22-23H,5,7,9,15H2,1-2H3,(H,28,29)/b4-3-	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
ZENECA Pharmaceuticals Curated by ChEMBL					Assay Description In vitro Inhibition of thromboxane synthase from human blood platelet microsomes				J Med Chem 38: 686-94 (1995) BindingDB Entry DOI: 10.7270/Q24Q7T2K
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50288601 ((Z)-6-[(2S,4S,5R)-2-(4-Cyano-phenyl)-4-pyridin-3-y...) Show SMILES OC(=O)CC\C=C/C[C@@H]1CO[C@@H](O[C@@H]1c1cccnc1)c1ccc(cc1)C#N Show InChI InChI=1S/C22H22N2O4/c23-13-16-8-10-17(11-9-16)22-27-15-19(5-2-1-3-7-20(25)26)21(28-22)18-6-4-12-24-14-18/h1-2,4,6,8-12,14,19,21-22H,3,5,7,15H2,(H,25,26)/b2-1-/t19-,21-,22+/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested for thromboxane TXA2 synthase inhibitory activity using human platelet				Bioorg Med Chem Lett 6: 273-278 (1996) Article DOI: 10.1016/0960-894X(96)00004-2 BindingDB Entry DOI: 10.7270/Q2PG1RR0
					More data for this Ligand-Target Pair
Thymidylate synthase (Mus musculus)	BDBM50008294 (2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...) Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibitory activity against thymidylate synthase				J Med Chem 28: 1468-76 (1985) BindingDB Entry DOI: 10.7270/Q2348JDZ
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50034750 ((E)-7-(4-{4-[(2S,4S,5R)-5-((Z)-5-Carboxy-pent-2-en...) Show SMILES OC(=O)CCCC\C=C(/c1ccc(OCc2ccc(cc2)[C@H]2OC[C@@H](C\C=C/CCC(O)=O)[C@H](O2)c2ccccc2O)cc1)c1cccnc1 Show InChI InChI=1S/C41H43NO8/c43-37-14-8-7-13-36(37)40-33(10-3-1-5-15-38(44)45)28-49-41(50-40)31-19-17-29(18-20-31)27-48-34-23-21-30(22-24-34)35(32-11-9-25-42-26-32)12-4-2-6-16-39(46)47/h1,3,7-9,11-14,17-26,33,40-41,43H,2,4-6,10,15-16,27-28H2,(H,44,45)(H,46,47)/b3-1-,35-12+/t33-,40+,41+/m1/s1	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
ZENECA Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against human microsomal thromboxane synthase.				J Med Chem 38: 1608-28 (1995) BindingDB Entry DOI: 10.7270/Q2319TWW
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50010960 ((E)-7-Phenyl-7-pyridin-3-yl-hept-6-enoic acid | 7-...) Show SMILES OC(=O)CCCC\C=C(/c1ccccc1)c1cccnc1 Show InChI InChI=1S/C18H19NO2/c20-18(21)12-6-2-5-11-17(15-8-3-1-4-9-15)16-10-7-13-19-14-16/h1,3-4,7-11,13-14H,2,5-6,12H2,(H,20,21)/b17-11+	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
ZENECA Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against human microsomal thromboxane synthase.				J Med Chem 38: 1608-28 (1995) BindingDB Entry DOI: 10.7270/Q2319TWW
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50036345 ((Z)-6-{2-[1-Methyl-1-(4-methylsulfanyl-2-nitro-phe...) Show SMILES CSc1ccc(OC(C)(C)C2OCC(C\C=C/CCC(O)=O)C(O2)c2cccnc2)c(c1)[N+]([O-])=O Show InChI InChI=1S/C25H30N2O7S/c1-25(2,34-21-12-11-19(35-3)14-20(21)27(30)31)24-32-16-18(8-5-4-6-10-22(28)29)23(33-24)17-9-7-13-26-15-17/h4-5,7,9,11-15,18,23-24H,6,8,10,16H2,1-3H3,(H,28,29)/b5-4-	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
ZENECA Pharmaceuticals Curated by ChEMBL					Assay Description In vitro Inhibition of thromboxane synthase from human blood platelet microsomes				J Med Chem 38: 686-94 (1995) BindingDB Entry DOI: 10.7270/Q24Q7T2K
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50036362 ((Z)-6-{2-[1-(4-Bromo-phenoxy)-1-methyl-ethyl]-4-py...) Show SMILES CC(C)(Oc1ccc(Br)cc1)C1OCC(C\C=C/CCC(O)=O)C(O1)c1cccnc1 Show InChI InChI=1S/C24H28BrNO5/c1-24(2,31-20-12-10-19(25)11-13-20)23-29-16-18(7-4-3-5-9-21(27)28)22(30-23)17-8-6-14-26-15-17/h3-4,6,8,10-15,18,22-23H,5,7,9,16H2,1-2H3,(H,27,28)/b4-3-	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
ZENECA Pharmaceuticals Curated by ChEMBL					Assay Description In vitro Inhibition of thromboxane synthase from human blood platelet microsomes				J Med Chem 38: 686-94 (1995) BindingDB Entry DOI: 10.7270/Q24Q7T2K
					More data for this Ligand-Target Pair
Thromboxane-A synthase (Homo sapiens (Human))	BDBM50036362 ((Z)-6-{2-[1-(4-Bromo-phenoxy)-1-methyl-ethyl]-4-py...) Show SMILES CC(C)(Oc1ccc(Br)cc1)C1OCC(C\C=C/CCC(O)=O)C(O1)c1cccnc1 Show InChI InChI=1S/C24H28BrNO5/c1-24(2,31-20-12-10-19(25)11-13-20)23-29-16-18(7-4-3-5-9-21(27)28)22(30-23)17-8-6-14-26-15-17/h3-4,6,8,10-15,18,22-23H,5,7,9,16H2,1-2H3,(H,27,28)/b4-3-	KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
ZENECA Pharmaceuticals Curated by ChEMBL					Assay Description In vitro Inhibition of thromboxane synthase from human blood platelet microsomes				J Med Chem 38: 686-94 (1995) BindingDB Entry DOI: 10.7270/Q24Q7T2K
					More data for this Ligand-Target Pair

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