Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50046533   

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
Prothrombin (Homo sapiens (Human))	BDBM50117680 (CHEMBL3613792) Show SMILES NC(=N)c1ccc(cc1)C1C2C(C3CCCN13)C(=O)N(Cc1ccc(F)cc1)C2=O Show InChI InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	57	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				J Med Chem 58: 7465-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00975 BindingDB Entry DOI: 10.7270/Q25H7J2H
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50117692 (CHEMBL3613791) Show SMILES NC(=N)c1ccc(cc1)C1C2C(C3CCCN13)C(=O)N(Cc1ccccc1)C2=O Show InChI InChI=1S/C23H24N4O2/c24-21(25)16-10-8-15(9-11-16)20-19-18(17-7-4-12-26(17)20)22(28)27(23(19)29)13-14-5-2-1-3-6-14/h1-3,5-6,8-11,17-20H,4,7,12-13H2,(H3,24,25)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	310	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				J Med Chem 58: 7465-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00975 BindingDB Entry DOI: 10.7270/Q25H7J2H
					More data for this Ligand-Target Pair
Menin (Homo sapiens (Human))	BDBM50117750 (CHEMBL3586090) Show SMILES CC1(C)CN=C(S1)N1CCN(CC1)c1ncnc2sc(CC(F)(F)F)cc12 |c:4| Show InChI InChI=1S/C17H20F3N5S2/c1-16(2)9-21-15(27-16)25-5-3-24(4-6-25)13-12-7-11(8-17(18,19)20)26-14(12)23-10-22-13/h7,10H,3-6,8-9H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	46	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...				J Med Chem 58: 7465-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00975 BindingDB Entry DOI: 10.7270/Q25H7J2H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Menin (Homo sapiens (Human))	BDBM50117744 (CHEMBL3613789) Show SMILES CC1(C)CN=C(S1)N1CCN(CC1)c1ncnc2sc(CC(F)F)cc12 |c:4| Show InChI InChI=1S/C17H21F2N5S2/c1-17(2)9-20-16(26-17)24-5-3-23(4-6-24)14-12-7-11(8-13(18)19)25-15(12)22-10-21-14/h7,10,13H,3-6,8-9H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	65	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...				J Med Chem 58: 7465-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00975 BindingDB Entry DOI: 10.7270/Q25H7J2H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Menin (Homo sapiens (Human))	BDBM50117746 (CHEMBL3613786) Show SMILES FC(F)c1nnc(s1)N1CCN(CC1)c1ncnc2sc(CC(F)(F)F)cc12 Show InChI InChI=1S/C15H13F5N6S2/c16-10(17)13-23-24-14(28-13)26-3-1-25(2-4-26)11-9-5-8(6-15(18,19)20)27-12(9)22-7-21-11/h5,7,10H,1-4,6H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	82	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...				J Med Chem 58: 7465-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00975 BindingDB Entry DOI: 10.7270/Q25H7J2H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Menin (Homo sapiens (Human))	BDBM50117749 (CHEMBL3613784) Show SMILES FC(F)(F)Cc1cc2c(ncnc2s1)N1CCN(CC1)c1nnc(s1)C(F)(F)F Show InChI InChI=1S/C15H12F6N6S2/c16-14(17,18)6-8-5-9-10(22-7-23-11(9)28-8)26-1-3-27(4-2-26)13-25-24-12(29-13)15(19,20)21/h5,7H,1-4,6H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	92	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...				J Med Chem 58: 7465-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00975 BindingDB Entry DOI: 10.7270/Q25H7J2H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Menin (Homo sapiens (Human))	BDBM50117745 (CHEMBL3613788) Show SMILES CC1(C)CN=C(S1)N1CCN(CC1)c1ncnc2sc(CCF)cc12 |c:4| Show InChI InChI=1S/C17H22FN5S2/c1-17(2)10-19-16(25-17)23-7-5-22(6-8-23)14-13-9-12(3-4-18)24-15(13)21-11-20-14/h9,11H,3-8,10H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	260	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...				J Med Chem 58: 7465-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00975 BindingDB Entry DOI: 10.7270/Q25H7J2H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Menin (Homo sapiens (Human))	BDBM50117743 (CHEMBL3613790) Show SMILES CC1(C)CN=C(S1)N1CCN(CC1)c1ncnc2sc(cc12)C(F)(F)C(F)(F)F |c:4| Show InChI InChI=1S/C17H18F5N5S2/c1-15(2)8-23-14(29-15)27-5-3-26(4-6-27)12-10-7-11(16(18,19)17(20,21)22)28-13(10)25-9-24-12/h7,9H,3-6,8H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	674	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...				J Med Chem 58: 7465-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00975 BindingDB Entry DOI: 10.7270/Q25H7J2H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Menin (Homo sapiens (Human))	BDBM50117748 (CHEMBL3612085) Show SMILES Cc1nnc(s1)N1CCN(CC1)c1ncnc2sc(CC(F)(F)F)cc12 Show InChI InChI=1S/C15H15F3N6S2/c1-9-21-22-14(25-9)24-4-2-23(3-5-24)12-11-6-10(7-15(16,17)18)26-13(11)20-8-19-12/h6,8H,2-5,7H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	779	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...				J Med Chem 58: 7465-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00975 BindingDB Entry DOI: 10.7270/Q25H7J2H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Menin (Homo sapiens (Human))	BDBM152230 (US8993552, 65) Show SMILES CCc1cc2c(ncnc2s1)N1CCN(CC1)C1=NCC(C)(C)S1 |t:20| Show InChI InChI=1S/C17H23N5S2/c1-4-12-9-13-14(19-11-20-15(13)23-12)21-5-7-22(8-6-21)16-18-10-17(2,3)24-16/h9,11H,4-8,10H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...				J Med Chem 58: 7465-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00975 BindingDB Entry DOI: 10.7270/Q25H7J2H
					More data for this Ligand-Target Pair
Menin (Homo sapiens (Human))	BDBM50117747 (CHEMBL3613785) Show SMILES FCc1nnc(s1)N1CCN(CC1)c1ncnc2sc(CC(F)(F)F)cc12 Show InChI InChI=1S/C15H14F4N6S2/c16-7-11-22-23-14(27-11)25-3-1-24(2-4-25)12-10-5-9(6-15(17,18)19)26-13(10)21-8-20-12/h5,8H,1-4,6-7H2	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of N-terminal thioredoxin His6-tagged full-length human menin expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in m...				J Med Chem 58: 7465-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00975 BindingDB Entry DOI: 10.7270/Q25H7J2H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-6 (Homo sapiens (Human))	BDBM50117679 (CHEMBL3613793) Show SMILES Oc1ccccc1CNc1ncccc1-c1ncccn1 Show InChI InChI=1S/C16H14N4O/c21-14-7-2-1-5-12(14)11-20-16-13(6-3-8-17-16)15-18-9-4-10-19-15/h1-10,21H,11H2,(H,17,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.90E+3	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of Pro-caspase-6 (unknown origin)				J Med Chem 58: 7465-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00975 BindingDB Entry DOI: 10.7270/Q25H7J2H
					More data for this Ligand-Target Pair
Caspase-6 (Homo sapiens (Human))	BDBM50117678 (CHEMBL3613794) Show SMILES Oc1cc(F)ccc1CNc1ncccc1-c1ncccn1 Show InChI InChI=1S/C16H13FN4O/c17-12-5-4-11(14(22)9-12)10-21-16-13(3-1-6-18-16)15-19-7-2-8-20-15/h1-9,22H,10H2,(H,18,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	470	n/a	n/a	n/a	n/a	n/a
University of Michigan Curated by ChEMBL					Assay Description Inhibition of Pro-caspase-6 (unknown origin)				J Med Chem 58: 7465-74 (2015) Article DOI: 10.1021/acs.jmedchem.5b00975 BindingDB Entry DOI: 10.7270/Q25H7J2H
					More data for this Ligand-Target Pair				3D Structure (crystal)