Compile Data Set for Download or QSAR

Found 7 hits Enz. Inhib. hit(s) with all data for entry = 2194   

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))	BDBM17967 (CHEMBL411885 | Ketopiperazine-based compound, 16 |...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3CCCN(CCNC(C)=O)c3c2)CNCC1=O |r| Show InChI InChI=1S/C35H44N4O6/c1-26(40)37-16-18-38-17-5-8-27-10-13-32(21-33(27)38)45-25-30-22-36-23-35(41)39(30)29-11-14-31(15-12-29)44-20-6-19-43-24-28-7-3-4-9-34(28)42-2/h3-4,7,9-15,21,30,36H,5-6,8,16-20,22-25H2,1-2H3,(H,37,40)/t30-/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	0.300	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 13: 2657-64 (2005) Article DOI: 10.1016/j.bmc.2005.01.048 BindingDB Entry DOI: 10.7270/Q2KP80D6
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM17965 (N-[2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]p...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1CCNC[C@@H]1COc1ccc2CCCN(CCNC(C)=O)c2c1 |r| Show InChI InChI=1S/C35H46N4O5/c1-27(40)37-17-19-38-18-5-8-28-10-13-33(23-34(28)38)44-26-31-24-36-16-20-39(31)30-11-14-32(15-12-30)43-22-6-21-42-25-29-7-3-4-9-35(29)41-2/h3-4,7,9-15,23,31,36H,5-6,8,16-22,24-26H2,1-2H3,(H,37,40)/t31-/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	0.5	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 13: 2657-64 (2005) Article DOI: 10.1016/j.bmc.2005.01.048 BindingDB Entry DOI: 10.7270/Q2KP80D6
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM17966 ((6R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phe...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1[C@@H](COc2ccc3ccccc3c2)CNCC1=O |r| Show InChI InChI=1S/C32H34N2O5/c1-36-31-10-5-4-9-26(31)22-37-17-6-18-38-29-15-12-27(13-16-29)34-28(20-33-21-32(34)35)23-39-30-14-11-24-7-2-3-8-25(24)19-30/h2-5,7-16,19,28,33H,6,17-18,20-23H2,1H3/t28-/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	54	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 13: 2657-64 (2005) Article DOI: 10.1016/j.bmc.2005.01.048 BindingDB Entry DOI: 10.7270/Q2KP80D6
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM17961 ((2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phe...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1CCNC[C@@H]1COc1ccc2ccccc2c1 |r| Show InChI InChI=1S/C32H36N2O4/c1-35-32-10-5-4-9-27(32)23-36-19-6-20-37-30-15-12-28(13-16-30)34-18-17-33-22-29(34)24-38-31-14-11-25-7-2-3-8-26(25)21-31/h2-5,7-16,21,29,33H,6,17-20,22-24H2,1H3/t29-/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	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 13: 2657-64 (2005) Article DOI: 10.1016/j.bmc.2005.01.048 BindingDB Entry DOI: 10.7270/Q2KP80D6
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM17964 ((2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phe...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1CCNC[C@@H]1COc1ccc2CCCCc2c1 |r| Show InChI InChI=1S/C32H40N2O4/c1-35-32-10-5-4-9-27(32)23-36-19-6-20-37-30-15-12-28(13-16-30)34-18-17-33-22-29(34)24-38-31-14-11-25-7-2-3-8-26(25)21-31/h4-5,9-16,21,29,33H,2-3,6-8,17-20,22-24H2,1H3/t29-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	440	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 13: 2657-64 (2005) Article DOI: 10.1016/j.bmc.2005.01.048 BindingDB Entry DOI: 10.7270/Q2KP80D6
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM17963 ((2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phe...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1CCNC[C@@H]1COCc1ccc(cc1)-c1ccccc1 |r| Show InChI InChI=1S/C35H40N2O4/c1-38-35-11-6-5-10-31(35)26-39-22-7-23-41-34-18-16-32(17-19-34)37-21-20-36-24-33(37)27-40-25-28-12-14-30(15-13-28)29-8-3-2-4-9-29/h2-6,8-19,33,36H,7,20-27H2,1H3/t33-/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	1.02E+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 13: 2657-64 (2005) Article DOI: 10.1016/j.bmc.2005.01.048 BindingDB Entry DOI: 10.7270/Q2KP80D6
					More data for this Ligand-Target Pair
Renin (Homo sapiens (Human))	BDBM17962 ((2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phe...) Show SMILES COc1ccccc1COCCCOc1ccc(cc1)N1CCNC[C@@H]1COCc1ccc2ccccc2c1 |r| Show InChI InChI=1S/C33H38N2O4/c1-36-33-10-5-4-9-29(33)24-37-19-6-20-39-32-15-13-30(14-16-32)35-18-17-34-22-31(35)25-38-23-26-11-12-27-7-2-3-8-28(27)21-26/h2-5,7-16,21,31,34H,6,17-20,22-25H2,1H3/t31-/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	1.70E+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 13: 2657-64 (2005) Article DOI: 10.1016/j.bmc.2005.01.048 BindingDB Entry DOI: 10.7270/Q2KP80D6
					More data for this Ligand-Target Pair