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PDB code 2G1S

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits Enzyme Inhibition Constant Data   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Renin

  (333/333 = 100%)
(Homo sapiens (human))
BDBM17980
PNG
(1,4-benzoxazin-3-one, 17 | 6-(2,4-diamino-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C(=O)N(CCCOC)c2c1)c1cc(F)cc(F)c1
Show InChI InChI=1/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)
PDB
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PC sid
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PDB
Article
PubMed
n/an/a 95n/an/an/an/a7.422



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)

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

  (333/333 = 100%)
(Homo sapiens (human))
BDBM17980
PNG
(1,4-benzoxazin-3-one, 17 | 6-(2,4-diamino-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C(=O)N(CCCOC)c2c1)c1cc(F)cc(F)c1
Show InChI InChI=1/C24H25F2N5O3/c1-3-17-20(22(27)30-24(28)29-17)13-5-6-19-18(11-13)31(7-4-8-33-2)23(32)21(34-19)14-9-15(25)12-16(26)10-14/h5-6,9-12,21H,3-4,7-8H2,1-2H3,(H4,27,28,29,30)
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Article
PubMed
n/an/a 95n/an/an/an/a7.422



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)

More data for this
Ligand-Target Pair
3D
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 KpHTemp
°C
BDBM17980
JPEG
(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
-36.7-8.22-28.46.37728



Pfizer





Anal Biochem 360: 30-40 (2007)


Similar Ligands in BindingDB*

Found 3 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Renin

  (333/333 = 100%)
(Homo sapiens (human))
BDBM17977
PNG
(1,4-benzoxazin-3-one, 14 | 6-(2,4-diamino-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C(=O)N(CCCOC)c2c1)c1ccccc1
Show InChI InChI=1/C24H27N5O3/c1-3-17-20(22(25)28-24(26)27-17)16-10-11-19-18(14-16)29(12-7-13-31-2)23(30)21(32-19)15-8-5-4-6-9-15/h4-6,8-11,14,21H,3,7,12-13H2,1-2H3,(H4,25,26,27,28)
PDB
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Article
PubMed
n/an/a 220n/an/an/an/a7.422



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)

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

  (333/333 = 100%)
(Homo sapiens (human))
BDBM17968
PNG
(1,4-benzoxazine, 5 | 6-ethyl-5-[4-(3-methoxypropyl...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OCCN(CCCOC)c2c1
Show InChI InChI=1S/C18H25N5O2/c1-3-13-16(17(19)22-18(20)21-13)12-5-6-15-14(11-12)23(8-10-25-15)7-4-9-24-2/h5-6,11H,3-4,7-10H2,1-2H3,(H4,19,20,21,22)
PDB
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UniChem

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Article
PubMed
n/an/a 2.70E+3n/an/an/an/a7.422



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)

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

  (333/333 = 100%)
(Homo sapiens (human))
BDBM17969
PNG
(1,4-benzoxazin-3-one, 6 | 6-(2,4-diamino-6-ethylpy...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OCC(=O)N(CCCOC)c2c1
Show InChI InChI=1S/C18H23N5O3/c1-3-12-16(17(19)22-18(20)21-12)11-5-6-14-13(9-11)23(7-4-8-25-2)15(24)10-26-14/h5-6,9H,3-4,7-8,10H2,1-2H3,(H4,19,20,21,22)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 3.90E+3n/an/an/an/a7.422



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)

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

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 KpHTemp
°C
BDBM17980
JPEG
(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
-36.7-8.22-28.46.37728



Pfizer





Anal Biochem 360: 30-40 (2007)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output