BindingDB logo
myBDB logout

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)
LigandTarget/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
pHTemp
°C
Renin


(Homo sapiens (Human))
BDBM18036
PNG
(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
GoogleScholar
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 6.56E+3n/an/an/an/a7.422



Pfizer Inc



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
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM18036
PNG
(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
GoogleScholar
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



BioLeap, Inc.

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM18036
PNG
(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
GoogleScholar
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 6.60E+3n/an/an/an/an/an/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
3D Structure (crystal)
Renin


(Homo sapiens (Human))
BDBM18036
PNG
(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
GoogleScholar
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/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
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 KpHTemp
°C
BDBM18036
JPEG
(5-(4-{[(3,5-difluorophenyl)methyl]amino}phenyl)-6-...)
Renin

(Homo sapiens (Human))
DrugBank
MMDB
PC cid
PC sid
PDB
GoogleScholar
PDB
-7.492.00-9.485.45728



Pfizer Inc





Anal Biochem 360: 30-40 (2007)