BDBM18036 5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine::diaminopyrimidine renin inhibitor compound, 1

SMILES: CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1

InChI Key: InChIKey=SRRWXMSVQYQCRX-UHFFFAOYSA-N

Data: 4 IC50  1 ITC

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 18036   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Renin (Homo sapiens (Human))	BDBM18036 (5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1 Show InChI InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)	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	6.56E+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...				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)
Renin (Homo sapiens (Human))	BDBM18036 (5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1 Show InChI InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)	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	4.00E+3	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 expressed in CHOK1 cells by fluorescence GTP assay				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 (Homo sapiens (Human))	BDBM18036 (5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1 Show InChI InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)	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	6.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Inhibition of renin (unknown origin)				Bioorg Med Chem Lett 23: 5992-6000 (2013) Article DOI: 10.1016/j.bmcl.2013.08.030 BindingDB Entry DOI: 10.7270/Q21C1ZB5
					More data for this Ligand-Target Pair				3D Structure (crystal)
Renin (Homo sapiens (Human))	BDBM18036 (5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...) Show SMILES CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1 Show InChI InChI=1S/C19H19F2N5/c1-2-16-17(18(22)26-19(23)25-16)12-3-5-15(6-4-12)24-10-11-7-13(20)9-14(21)8-11/h3-9,24H,2,10H2,1H3,(H4,22,23,25,26)	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	4.00E+3	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)

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 18036

Cell (A)	Syringe (B)	Cell Links	Syringe Links	Cell + Syr Links	ΔG° kcal/mole	-TΔS° kcal/mole	ΔH° kcal/mole	log K	pH	Temp °C
BDBM18036 (5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...)	Renin (Homo sapiens (Human))	DrugBank MMDB PC cid PC sid PDB	DrugBank GoogleScholar KEGG PDB		-7.49	2.00	-9.48	5.45	7	28
	Pfizer				Anal Biochem 360: 30-40 (2007)