Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 1466   

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
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11558 ((3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1...) Show SMILES N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc1ccccc1F |r| Show InChI InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	7.4	25
Santhera Pharmaceuticals					Assay Description The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...				Bioorg Med Chem Lett 16: 1744-8 (2006) Article DOI: 10.1016/j.bmcl.2005.11.103 BindingDB Entry DOI: 10.7270/Q2639MZX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11559 (N-({(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoy...) Show SMILES N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F |r| Show InChI InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	7.4	25
Santhera Pharmaceuticals					Assay Description The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...				Bioorg Med Chem Lett 16: 1744-8 (2006) Article DOI: 10.1016/j.bmcl.2005.11.103 BindingDB Entry DOI: 10.7270/Q2639MZX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11464 ((2S,3S)-2-amino-3-methyl-1-(1,3-thiazolidin-3-yl)p...) Show SMILES CC[C@H](C)[C@H](N)C(=O)N1CCSC1 |r| Show InChI InChI=1S/C9H18N2OS/c1-3-7(2)8(10)9(12)11-4-5-13-6-11/h7-8H,3-6,10H2,1-2H3/t7-,8-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	7.4	25
Santhera Pharmaceuticals					Assay Description The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...				Bioorg Med Chem Lett 16: 1744-8 (2006) Article DOI: 10.1016/j.bmcl.2005.11.103 BindingDB Entry DOI: 10.7270/Q2639MZX
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM11559 (N-({(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoy...) Show SMILES N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccccc1)Cc1ccccc1F |r| Show InChI InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	7.4	25
Santhera Pharmaceuticals					Assay Description The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...				Bioorg Med Chem Lett 16: 1744-8 (2006) Article DOI: 10.1016/j.bmcl.2005.11.103 BindingDB Entry DOI: 10.7270/Q2639MZX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11557 ((2S)-1-[(3R)-3-amino-4-phenylbutanoyl]-N-({5-chlor...) Show SMILES N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)Cc1ccccc1 |r| Show InChI InChI=1S/C27H33ClN4O4/c28-20-8-11-24(36-17-25(33)31-22-9-10-22)19(14-20)16-30-27(35)23-7-4-12-32(23)26(34)15-21(29)13-18-5-2-1-3-6-18/h1-3,5-6,8,11,14,21-23H,4,7,9-10,12-13,15-17,29H2,(H,30,35)(H,31,33)/t21-,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	7.4	25
Santhera Pharmaceuticals					Assay Description The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...				Bioorg Med Chem Lett 16: 1744-8 (2006) Article DOI: 10.1016/j.bmcl.2005.11.103 BindingDB Entry DOI: 10.7270/Q2639MZX
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM11555 ((1-phenylcyclopentyl)methanamine | 1-METHYLAMINE-1...) Show SMILES NCC1(CCCC1)c1ccccc1 Show InChI InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	3.00E+4	n/a	n/a	n/a	n/a	7.4	25
Santhera Pharmaceuticals					Assay Description The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...				Bioorg Med Chem Lett 16: 1744-8 (2006) Article DOI: 10.1016/j.bmcl.2005.11.103 BindingDB Entry DOI: 10.7270/Q2639MZX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11555 ((1-phenylcyclopentyl)methanamine | 1-METHYLAMINE-1...) Show SMILES NCC1(CCCC1)c1ccccc1 Show InChI InChI=1S/C12H17N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	3.30E+4	n/a	n/a	n/a	n/a	7.4	25
Santhera Pharmaceuticals					Assay Description The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...				Bioorg Med Chem Lett 16: 1744-8 (2006) Article DOI: 10.1016/j.bmcl.2005.11.103 BindingDB Entry DOI: 10.7270/Q2639MZX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dipeptidyl peptidase 4 (Homo sapiens (Human))	BDBM11556 (2-(2-chlorophenyl)-2-(morpholin-4-yl)ethan-1-amine...) Show SMILES NCC(N1CCOCC1)c1ccccc1Cl Show InChI InChI=1S/C12H17ClN2O/c13-11-4-2-1-3-10(11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-9,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	3.30E+4	n/a	n/a	n/a	n/a	7.4	25
Santhera Pharmaceuticals					Assay Description The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...				Bioorg Med Chem Lett 16: 1744-8 (2006) Article DOI: 10.1016/j.bmcl.2005.11.103 BindingDB Entry DOI: 10.7270/Q2639MZX
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM11556 (2-(2-chlorophenyl)-2-(morpholin-4-yl)ethan-1-amine...) Show SMILES NCC(N1CCOCC1)c1ccccc1Cl Show InChI InChI=1S/C12H17ClN2O/c13-11-4-2-1-3-10(11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-9,14H2	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	4.60E+4	n/a	n/a	n/a	n/a	7.4	25
Santhera Pharmaceuticals					Assay Description The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...				Bioorg Med Chem Lett 16: 1744-8 (2006) Article DOI: 10.1016/j.bmcl.2005.11.103 BindingDB Entry DOI: 10.7270/Q2639MZX
					More data for this Ligand-Target Pair
Dipeptidyl peptidase 4 (Sus scrofa (pig))	BDBM11558 ((3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1...) Show SMILES N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc1ccccc1F |r| Show InChI InChI=1S/C20H22FN3O2/c21-17-8-4-3-6-14(17)9-16(22)11-19(25)24-12-15-7-2-1-5-13(15)10-18(24)20(23)26/h1-8,16,18H,9-12,22H2,(H2,23,26)/t16-,18+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	n/a	n/a	n/a	n/a	n/a	7.4	25
Santhera Pharmaceuticals					Assay Description The DPP4 activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 370 nm and mea...				Bioorg Med Chem Lett 16: 1744-8 (2006) Article DOI: 10.1016/j.bmcl.2005.11.103 BindingDB Entry DOI: 10.7270/Q2639MZX
					More data for this Ligand-Target Pair				3D Structure (crystal)