Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 2198   

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
Renin (Homo sapiens (Human))	BDBM18033 (Ketopiperazine-based inhibitor, 13) Show SMILES COCCCN1C(=O)COc2ccc(SC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc12 |r| Show InChI InChI=1S/C34H41N3O7S/c1-40-16-5-15-36-30-19-29(13-14-32(30)44-23-34(36)39)45-24-27-20-35-21-33(38)37(27)26-9-11-28(12-10-26)43-18-6-17-42-22-25-7-3-4-8-31(25)41-2/h3-4,7-14,19,27,35H,5-6,15-18,20-24H2,1-2H3/t27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.180	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM18025 (2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]prop...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCOC(C)=O)c3c2)CNCC1=O |r| Show InChI InChI=1S/C35H43N3O7/c1-26(39)43-20-17-37-16-5-8-27-10-13-32(21-33(27)37)45-25-30-22-36-23-35(40)38(30)29-11-14-31(15-12-29)44-19-6-18-42-24-28-7-3-4-9-34(28)41-2/h3-4,7,9-15,21,30,36H,5-6,8,16-20,22-25H2,1-2H3/t30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.420	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM18032 (Ketopiperazine-based inhibitor, 12) Show SMILES COCCCN1C(=O)COc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc12 |r| Show InChI InChI=1S/C34H41N3O8/c1-40-16-5-15-36-30-19-29(13-14-32(30)45-24-34(36)39)44-23-27-20-35-21-33(38)37(27)26-9-11-28(12-10-26)43-18-6-17-42-22-25-7-3-4-8-31(25)41-2/h3-4,7-14,19,27,35H,5-6,15-18,20-24H2,1-2H3/t27-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.680	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM18028 ((6R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phe...) Show SMILES COCCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc12 |r| Show InChI InChI=1S/C35H45N3O6/c1-40-19-6-18-37-17-5-9-27-11-14-32(22-33(27)37)44-26-30-23-36-24-35(39)38(30)29-12-15-31(16-13-29)43-21-7-20-42-25-28-8-3-4-10-34(28)41-2/h3-4,8,10-16,22,30,36H,5-7,9,17-21,23-26H2,1-2H3/t30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM18022 (Ketopiperazine-based inhibitor, 2) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCN(C)C(C)=O)c3c2)CNCC1=O |r| Show InChI InChI=1S/C36H46N4O6/c1-27(41)38(2)18-19-39-17-6-9-28-11-14-33(22-34(28)39)46-26-31-23-37-24-36(42)40(31)30-12-15-32(16-13-30)45-21-7-20-44-25-29-8-4-5-10-35(29)43-3/h4-5,8,10-16,22,31,37H,6-7,9,17-21,23-26H2,1-3H3/t31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM18031 (CHEMBL193816 | Ketopiperazine-based inhibitor, 11) Show SMILES COCCCN1C(=O)CCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc12 |r| Show InChI InChI=1S/C35H43N3O7/c1-41-18-5-17-37-32-21-31(13-9-26(32)10-16-34(37)39)45-25-29-22-36-23-35(40)38(29)28-11-14-30(15-12-28)44-20-6-19-43-24-27-7-3-4-8-33(27)42-2/h3-4,7-9,11-15,21,29,36H,5-6,10,16-20,22-25H2,1-2H3/t29-/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	7	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM18026 (2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]prop...) Show SMILES CCC(=O)OCCN1CCCc2ccc(OC[C@H]3CNCC(=O)N3c3ccc(OCCCOCc4ccccc4OC)cc3)cc12 |r| Show InChI InChI=1S/C36H45N3O7/c1-3-36(41)45-21-18-38-17-6-9-27-11-14-32(22-33(27)38)46-26-30-23-37-24-35(40)39(30)29-12-15-31(16-13-29)44-20-7-19-43-25-28-8-4-5-10-34(28)42-2/h4-5,8,10-16,22,30,37H,3,6-7,9,17-21,23-26H2,1-2H3/t30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM18029 ((6R)-6-({[1-(3-hydroxypropyl)-1,2,3,4-tetrahydroqu...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCCO)c3c2)CNCC1=O |r| Show InChI InChI=1S/C34H43N3O6/c1-40-33-9-3-2-7-27(33)24-41-19-6-20-42-30-14-11-28(12-15-30)37-29(22-35-23-34(37)39)25-43-31-13-10-26-8-4-16-36(17-5-18-38)32(26)21-31/h2-3,7,9-15,21,29,35,38H,4-6,8,16-20,22-25H2,1H3/t29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM18034 (Ketopiperazine-based inhibitor, 14) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3OCC(=O)N(CC(O)=O)c3c2)CNCC1=O |r| Show InChI InChI=1S/C32H35N3O9/c1-40-28-6-3-2-5-22(28)19-41-13-4-14-42-25-9-7-23(8-10-25)35-24(16-33-17-30(35)36)20-43-26-11-12-29-27(15-26)34(18-32(38)39)31(37)21-44-29/h2-3,5-12,15,24,33H,4,13-14,16-21H2,1H3,(H,38,39)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	364	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM18030 (3-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]prop...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCC(O)=O)c3c2)CNCC1=O |r| Show InChI InChI=1S/C34H41N3O7/c1-41-32-8-3-2-6-26(32)23-42-18-5-19-43-29-13-10-27(11-14-29)37-28(21-35-22-33(37)38)24-44-30-12-9-25-7-4-16-36(31(25)20-30)17-15-34(39)40/h2-3,6,8-14,20,28,35H,4-5,7,15-19,21-24H2,1H3,(H,39,40)/t28-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM18027 (2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]prop...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCOC(=O)C(C)C)c3c2)CNCC1=O |r| Show InChI InChI=1S/C37H47N3O7/c1-27(2)37(42)46-21-18-39-17-6-9-28-11-14-33(22-34(28)39)47-26-31-23-38-24-36(41)40(31)30-12-15-32(16-13-30)45-20-7-19-44-25-29-8-4-5-10-35(29)43-3/h4-5,8,10-16,22,27,31,38H,6-7,9,17-21,23-26H2,1-3H3/t31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	550	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM18023 ((6R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phe...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCN4CCCC4=O)c3c2)CNCC1=O |r| Show InChI InChI=1S/C37H46N4O6/c1-44-35-9-3-2-7-29(35)26-45-21-6-22-46-32-15-12-30(13-16-32)41-31(24-38-25-37(41)43)27-47-33-14-11-28-8-4-17-39(34(28)23-33)19-20-40-18-5-10-36(40)42/h2-3,7,9,11-16,23,31,38H,4-6,8,10,17-22,24-27H2,1H3/t31-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	606	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM18024 (3-[2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]p...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCN4CCOC4=O)c3c2)CNCC1=O |r| Show InChI InChI=1S/C36H44N4O7/c1-43-34-8-3-2-6-28(34)25-44-19-5-20-45-31-13-10-29(11-14-31)40-30(23-37-24-35(40)41)26-47-32-12-9-27-7-4-15-38(33(27)22-32)16-17-39-18-21-46-36(39)42/h2-3,6,8-14,22,30,37H,4-5,7,15-21,23-26H2,1H3/t30-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+3	n/a	n/a	n/a	n/a	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM18035 (Ketopiperazine-based inhibitor, 15) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](CSc2ccc3OCC(=O)N(CC(O)=O)c3c2)CNCC1=O |r| Show InChI InChI=1S/C32H35N3O8S/c1-40-28-6-3-2-5-22(28)19-41-13-4-14-42-25-9-7-23(8-10-25)35-24(16-33-17-30(35)36)21-44-26-11-12-29-27(15-26)34(18-32(38)39)31(37)20-43-29/h2-3,5-12,15,24,33H,4,13-14,16-21H2,1H3,(H,38,39)/t24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank 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	7.4	22
Pfizer					Assay Description The renin assay utilized a tandem Green Flourescent Protein (tGFP) substrate that was hydrolyzed by human rennin. The tGFP substrate contained a nine...				Bioorg Med Chem Lett 16: 2500-4 (2006) Article DOI: 10.1016/j.bmcl.2006.01.084 BindingDB Entry DOI: 10.7270/Q26D5R7R
					More data for this Ligand-Target Pair