Compounds in cluster

13 molecules are shown

Wt: 433.5 BDBM17977	Wt: 469.4 BDBM17978	Wt: 451.4 BDBM17979	Wt: 469.4 BDBM17980	Wt: 469.4 BDBM17981
Wt: 483.5 BDBM17988	Wt: 483.5 BDBM17991	Wt: 469.4 BDBM17998	Wt: 455.4 BDBM17999	Wt: 483.5 BDBM18000
Wt: 478.4 BDBM18006	Wt: 497.5 BDBM18008	Wt: 483.5 BDBM50330347

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 17977,17978,17979,17980,17981,17988,17991,17998,17999,18000,18006,18008,50330347
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Renin (Homo sapiens (Human))	BDBM17988 (1,4-benzoxazin-3-one, 25 \| 6-(2,4-diamino-6-ethylp...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB 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 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
Pfizer					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM50330347 (6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(3,5-difl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
BioLeap, Inc., 6350 Quadrangle Drive, Suite 110, Chapel Hill, NC 27517, United States. Electronic address: isclou@gmail.com. Curated by ChEMBL					Assay Description Inhibition of recombinant human renin				Bioorg Med Chem 25: 3947-3963 (2017) Article DOI: 10.1016/j.bmc.2017.05.032 BindingDB Entry DOI: 10.7270/Q2X63QD8
					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM17998 (1,4-benzoxazin-3-one, 35 \| 6-(2,4-diamino-6-ethylp...) Show SMILES Show InChI	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	890	n/a	n/a	n/a	n/a	n/a	n/a
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 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
Pfizer					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM17999 (1,4-benzoxazin-3-one, 36 \| 6-(2,4-diamino-6-ethylp...) Show SMILES Show InChI	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	1.08E+3	n/a	n/a	n/a	n/a	n/a	n/a
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 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
Pfizer					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM18000 (1,4-benzoxazin-3-one, 37 \| 6-(2,4-diamino-6-ethylp...) Show SMILES Show InChI	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	43	n/a	n/a	n/a	n/a	n/a	n/a
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 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
Pfizer					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM18006 (1,4-benzoxazin-3-one, 43 \| 4-[6-(2,4-diamino-6-eth...) Show SMILES Show InChI	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	62	n/a	n/a	n/a	n/a	n/a	n/a
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 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
Pfizer					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM18008 (1,4-benzoxazin-3-one, 45 \| 6-(2,4-diamino-6-ethylp...) Show SMILES Show InChI	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	41	n/a	n/a	n/a	n/a	n/a	n/a
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 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
Pfizer					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM17988 (1,4-benzoxazin-3-one, 25 \| 6-(2,4-diamino-6-ethylp...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	7.10	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...				Anal Biochem 360: 30-40 (2007) Article DOI: 10.1016/j.ab.2006.10.017 BindingDB Entry DOI: 10.7270/Q22N50HD
Pfizer					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM17980 (1,4-benzoxazin-3-one, 17 \| 6-(2,4-diamino-6-ethylp...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	95	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...				Anal Biochem 360: 30-40 (2007) Article DOI: 10.1016/j.ab.2006.10.017 BindingDB Entry DOI: 10.7270/Q22N50HD
Pfizer					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM17977 (1,4-benzoxazin-3-one, 14 \| 6-(2,4-diamino-6-ethylp...) Show SMILES Show InChI	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	220	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 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
Pfizer					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM17978 (1,4-benzoxazin-3-one, 15 \| 6-(2,4-diamino-6-ethylp...) Show SMILES Show InChI	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	206	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 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
Pfizer					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM17979 (1,4-benzoxazin-3-one, 16 \| 6-(2,4-diamino-6-ethylp...) Show SMILES Show InChI	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	325	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 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
Pfizer					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM17980 (1,4-benzoxazin-3-one, 17 \| 6-(2,4-diamino-6-ethylp...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	95	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 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
Pfizer					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM17981 (1,4-benzoxazin-3-one, 18 \| 6-(2,4-diamino-6-ethylp...) Show SMILES Show InChI	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	72	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 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
Pfizer					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50330347 (6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(3,5-difl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Pharmaceuticals Corp Curated by ChEMBL					Assay Description Inhibition of human recombinant renin in buffer				J Med Chem 53: 7490-520 (2010) Article DOI: 10.1021/jm901885s BindingDB Entry DOI: 10.7270/Q2S75GKG
Novartis Pharmaceuticals Corp Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM50330347 (6-(2,4-diamino-6-ethyl-pyrimidin-5-yl)-2-(3,5-difl...) Show SMILES Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
Gyeongsang National University (GNU) Curated by ChEMBL					Assay Description Inhibition of human renin				Eur J Med Chem 46: 2469-76 (2011) Article DOI: 10.1016/j.ejmech.2011.03.035 BindingDB Entry DOI: 10.7270/Q2GM87NM
Gyeongsang National University (GNU) Curated by ChEMBL					More data for this Ligand-Target Pair				3D Structure (docked)
Renin (Homo sapiens (Human))	BDBM17991 (1,4-benzoxazin-3-one, 28 \| 6-(2,4-diamino-6-ethylp...) Show SMILES Show InChI	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	66	n/a	n/a	n/a	n/a	n/a	n/a
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 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
Pfizer					More data for this Ligand-Target Pair				3D Structure (docked)

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 17977,17978,17979,17980,17981,17988,17991,17998,17999,18000,18006,18008,50330347
Cell (A)	Syringe (B)	Cell Links	Syringe Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
BDBM17988 (1,4-benzoxazin-3-one, 25 \| 6-(2,4-diamino-6-ethylp...)	Renin (Homo sapiens (Human))	PC cid PC sid PDB	DrugBank GoogleScholar KEGG PDB	-9.25	-0.367	-8.89	6.73	7	28
	Pfizer	PC cid PC sid PDB	DrugBank GoogleScholar KEGG PDB	Anal Biochem 360: 30-40 (2007)
BDBM17980 (1,4-benzoxazin-3-one, 17 \| 6-(2,4-diamino-6-ethylp...)	Renin (Homo sapiens (Human))	MMDB PC cid PC sid PDB	DrugBank GoogleScholar KEGG PDB	-8.76	-1.96	-6.79	6.37	7	28
	Pfizer	MMDB PC cid PC sid PDB	DrugBank GoogleScholar KEGG PDB	Anal Biochem 360: 30-40 (2007)