Identical Ligands in BindingDB

Found 5 hits Enzyme Inhibition Constant Data   

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   (333/333 = 100%)† (Homo sapiens (Human))	BDBM17983 (1,4-benzoxazin-3-one, 20 | N-{2-[6-(2,4-diamino-6-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C)C(=O)N(CCNC(C)=O)c2c1 Show InChI InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	20	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
					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin   (333/333 = 100%)† (Homo sapiens (Human))	BDBM17983 (1,4-benzoxazin-3-one, 20 | N-{2-[6-(2,4-diamino-6-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C)C(=O)N(CCNC(C)=O)c2c1 Show InChI InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	20	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 (crystal)
Renin   (333/333 = 100%)† (Homo sapiens (Human))	BDBM17983 (1,4-benzoxazin-3-one, 20 | N-{2-[6-(2,4-diamino-6-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C)C(=O)N(CCNC(C)=O)c2c1 Show InChI InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	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 15: 5912-49 (2007) Article DOI: 10.1016/j.bmc.2007.05.069 BindingDB Entry DOI: 10.7270/Q2FX77QX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin   (333/333 = 100%)† (Homo sapiens (Human))	BDBM17983 (1,4-benzoxazin-3-one, 20 | N-{2-[6-(2,4-diamino-6-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C)C(=O)N(CCNC(C)=O)c2c1 Show InChI InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	147	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 using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interv...				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 (crystal)
Renin   (333/333 = 100%)† (Homo sapiens (Human))	BDBM17983 (1,4-benzoxazin-3-one, 20 | N-{2-[6-(2,4-diamino-6-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C)C(=O)N(CCNC(C)=O)c2c1 Show InChI InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	222	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
					More data for this Ligand-Target Pair				3D Structure (crystal)

Identical Ligands in BindingDB

Found 1 hit Isothermal Titration Calorimetry Data

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kJ/mole	-TΔS° kJ/mole	ΔH° kJ/mole	log K	pH	Temp °C
BDBM17983 (1,4-benzoxazin-3-one, 20 | N-{2-[6-(2,4-diamino-6-...)	Renin (Homo sapiens (Human))	DrugBank MMDB PC cid PC sid PDB	DrugBank GoogleScholar KEGG PDB		-40.3	4.43	-44.7	7.00	7	28
	Pfizer				Anal Biochem 360: 30-40 (2007)

Similar Ligands in BindingDB^*

Found 1 hit Isothermal Titration Calorimetry Data

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kJ/mole	-TΔS° kJ/mole	ΔH° kJ/mole	log K	pH	Temp °C
BDBM17983 (1,4-benzoxazin-3-one, 20 | N-{2-[6-(2,4-diamino-6-...)	Renin (Homo sapiens (Human))	DrugBank MMDB PC cid PC sid PDB	DrugBank GoogleScholar KEGG PDB		-40.3	4.43	-44.7	7.00	7	28
	Pfizer				Anal Biochem 360: 30-40 (2007)

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