Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'bergstrom' and Initial = 'de'   

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 (Homo sapiens (Human))	BDBM50000965 (CHEMBL3228982) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(\C=C\C(F)(F)F)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C12H14F3N2O8P/c13-12(14,15)2-1-6-4-17(11(20)16-10(6)19)9-3-7(18)8(25-9)5-24-26(21,22)23/h1-2,4,7-9,18H,3,5H2,(H,16,19,20)(H2,21,22,23)/b2-1+/t7-,8+,9+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	8.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Competitive inhibition of thymidylate synthetase (unknown origin) in presence of 5,10-methylenetetrahydrofolate				J Med Chem 22: 339-40 (1979) BindingDB Entry DOI: 10.7270/Q2183804
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50002692 ((AZT) 1-(4-Azido-5-hydroxymethyl-tetrahydro-furan-...) Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H13N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t6-,7+,8+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	DrugBank PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Concentration required to inhibit HIV reverse transcriptase				J Med Chem 35: 3369-72 (1992) BindingDB Entry DOI: 10.7270/Q2N58N04
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50132287 (1-((2R,4S,5R)-4-fluoro-5-(hydroxymethyl)tetrahydro...) Show SMILES Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O Show InChI InChI=1S/C10H13FN2O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay				J Med Chem 35: 3369-72 (1992) BindingDB Entry DOI: 10.7270/Q2N58N04
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50018445 (1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...) Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Patents Similars	PubMed	n/a	n/a	<50	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay				J Med Chem 35: 3369-72 (1992) BindingDB Entry DOI: 10.7270/Q2N58N04
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511189 (CHEMBL4571556) Show SMILES CONC(=O)c1cc(ccc1O)C(=O)N1CCC(CC1)c1cccc(CN)c1 Show InChI InChI=1S/C21H25N3O4/c1-28-23-20(26)18-12-17(5-6-19(18)25)21(27)24-9-7-15(8-10-24)16-4-2-3-14(11-16)13-22/h2-6,11-12,15,25H,7-10,13,22H2,1H3,(H,23,26)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	455	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511187 (CHEMBL4542067) Show SMILES NCc1ccc2OCC3(CCN(CC3)C(=O)c3ccc(Cl)c(c3)-c3cccc(c3)B(O)O)c2c1 Show InChI InChI=1S/C26H26BClN2O4/c28-23-6-5-19(14-21(23)18-2-1-3-20(13-18)27(32)33)25(31)30-10-8-26(9-11-30)16-34-24-7-4-17(15-29)12-22(24)26/h1-7,12-14,32-33H,8-11,15-16,29H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	599	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511190 (CHEMBL4592202) Show SMILES NCc1ccc2OCC3(CCN(CC3)C(=O)c3cccc(c3)-c3cccc(c3)B(O)O)c2c1 Show InChI InChI=1S/C26H27BN2O4/c28-16-18-7-8-24-23(13-18)26(17-33-24)9-11-29(12-10-26)25(30)21-5-1-3-19(14-21)20-4-2-6-22(15-20)27(31)32/h1-8,13-15,31-32H,9-12,16-17,28H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.14E+3	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511191 (CHEMBL4467543) Show SMILES NCc1cccc(c1)C1CCN(CC1)C(=O)c1cccc(c1)-c1cccc(c1)B(O)O Show InChI InChI=1S/C25H27BN2O3/c27-17-18-4-1-5-20(14-18)19-10-12-28(13-11-19)25(29)23-8-2-6-21(15-23)22-7-3-9-24(16-22)26(30)31/h1-9,14-16,19,30-31H,10-13,17,27H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.42E+3	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511179 (CHEMBL4453049) Show SMILES NCc1cccc(c1)C1CCN(CC1)C(=O)c1ccc(CO)c(O)c1 Show InChI InChI=1S/C20H24N2O3/c21-12-14-2-1-3-16(10-14)15-6-8-22(9-7-15)20(25)17-4-5-18(13-23)19(24)11-17/h1-5,10-11,15,23-24H,6-9,12-13,21H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.55E+3	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511186 (CHEMBL4553079) Show SMILES CONC(=O)c1cc(ccc1O)C(=O)N1CCC2(COc3ccc(CN)cc23)CC1 Show InChI InChI=1S/C22H25N3O5/c1-29-24-20(27)16-11-15(3-4-18(16)26)21(28)25-8-6-22(7-9-25)13-30-19-5-2-14(12-23)10-17(19)22/h2-5,10-11,26H,6-9,12-13,23H2,1H3,(H,24,27)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511181 (CHEMBL4464544) Show SMILES NCc1cccc(c1)C1CCN(CC1)C(=O)c1ccc(O)c(O)c1 Show InChI InChI=1S/C19H22N2O3/c20-12-13-2-1-3-15(10-13)14-6-8-21(9-7-14)19(24)16-4-5-17(22)18(23)11-16/h1-5,10-11,14,22-23H,6-9,12,20H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.31E+3	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511182 (CHEMBL4576109) Show SMILES NCc1ccc2OCC3(CCN(CC3)C(=O)c3ccc(O)c(O)c3)c2c1 Show InChI InChI=1S/C20H22N2O4/c21-11-13-1-4-18-15(9-13)20(12-26-18)5-7-22(8-6-20)19(25)14-2-3-16(23)17(24)10-14/h1-4,9-10,23-24H,5-8,11-12,21H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.54E+3	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511180 (CHEMBL4548912) Show SMILES NCc1ccc2OCC3(CCN(CC3)C(=O)c3cccc(c3)-c3cccc4B(O)OCc34)c2c1 Show InChI InChI=1S/C27H27BN2O4/c29-15-18-7-8-25-23(13-18)27(17-33-25)9-11-30(12-10-27)26(31)20-4-1-3-19(14-20)21-5-2-6-24-22(21)16-34-28(24)32/h1-8,13-14,32H,9-12,15-17,29H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.89E+3	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511192 (CHEMBL4578086) Show SMILES NCc1ccc2OCC3(CCN(CC3)C(=O)c3ccc(CO)c(O)c3)c2c1 Show InChI InChI=1S/C21H24N2O4/c22-11-14-1-4-19-17(9-14)21(13-27-19)5-7-23(8-6-21)20(26)15-2-3-16(12-24)18(25)10-15/h1-4,9-10,24-25H,5-8,11-13,22H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.69E+3	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511184 (CHEMBL4518997) Show SMILES COc1cc(cc(O)c1O)C(=O)N1CCC(CC1)c1cccc(CN)c1 Show InChI InChI=1S/C20H24N2O4/c1-26-18-11-16(10-17(23)19(18)24)20(25)22-7-5-14(6-8-22)15-4-2-3-13(9-15)12-21/h2-4,9-11,14,23-24H,5-8,12,21H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.43E+3	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Reverse transcriptase/RNaseH (Human immunodeficiency virus 1)	BDBM50004773 (1-(4,4-Difluoro-5-hydroxymethyl-tetrahydro-furan-2...) Show SMILES Cc1cn([C@H]2CC(F)(F)[C@@H](CO)O2)c(=O)[nH]c1=O Show InChI InChI=1S/C10H12F2N2O4/c1-5-3-14(9(17)13-8(5)16)7-2-10(11,12)6(4-15)18-7/h3,6-7,15H,2,4H2,1H3,(H,13,16,17)/t6-,7-/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	8.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Purdue University Curated by ChEMBL					Assay Description Concentration required to inhibit HIV reverse transcriptase				J Med Chem 35: 3369-72 (1992) BindingDB Entry DOI: 10.7270/Q2N58N04
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511183 (CHEMBL4465979) Show SMILES NCc1ccc2OCC3(CCN(CC3)C(=O)c3cc(O)c(O)c(Cl)c3)c2c1 Show InChI InChI=1S/C20H21ClN2O4/c21-15-8-13(9-16(24)18(15)25)19(26)23-5-3-20(4-6-23)11-27-17-2-1-12(10-22)7-14(17)20/h1-2,7-9,24-25H,3-6,10-11,22H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.17E+4	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511185 (CHEMBL4446603) Show SMILES COc1cc(cc(O)c1O)C(=O)N1CCC2(COc3ccc(CN)cc23)CC1 Show InChI InChI=1S/C21H24N2O5/c1-27-18-10-14(9-16(24)19(18)25)20(26)23-6-4-21(5-7-23)12-28-17-3-2-13(11-22)8-15(17)21/h2-3,8-10,24-25H,4-7,11-12,22H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.18E+4	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Tryptase beta-2 (Mus musculus)	BDBM50511188 (CHEMBL4461928) Show SMILES NCc1cccc(c1)C1CCN(CC1)C(=O)c1cc(O)c(O)c(Cl)c1 Show InChI InChI=1S/C19H21ClN2O3/c20-16-9-15(10-17(23)18(16)24)19(25)22-6-4-13(5-7-22)14-3-1-2-12(8-14)11-21/h1-3,8-10,13,23-24H,4-7,11,21H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.75E+4	n/a	n/a	n/a	n/a	n/a	n/a
Weill Cornell Medicine Curated by ChEMBL					Assay Description Inhibition of mouse MCP6 pre-incubated for 3 hrs before N-tert-butoxycarbonyl-Gln-Ala-Arg-AMC substrate addition and measured every 30 secs for 15 mi...				J Med Chem 63: 3004-3027 (2020) Article DOI: 10.1021/acs.jmedchem.9b01689 BindingDB Entry DOI: 10.7270/Q2N3018J
					More data for this Ligand-Target Pair
Thymidylate synthase (Homo sapiens (Human))	BDBM50000965 (CHEMBL3228982) Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(\C=C\C(F)(F)F)c(=O)[nH]c1=O |r| Show InChI InChI=1S/C12H14F3N2O8P/c13-12(14,15)2-1-6-4-17(11(20)16-10(6)19)9-3-7(18)8(25-9)5-24-26(21,22)23/h1-2,4,7-9,18H,3,5H2,(H,16,19,20)(H2,21,22,23)/b2-1+/t7-,8+,9+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity to thymidylate synthetase (unknown origin)				J Med Chem 22: 339-40 (1979) BindingDB Entry DOI: 10.7270/Q2183804
					More data for this Ligand-Target Pair