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PDB code 2G1Y

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit 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))
BDBM17982
PNG
(1,4-benzoxazin-3-one, 19 | 6-(2,4-diamino-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)(C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)
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Article
PubMed
n/an/a 90n/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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Similar Ligands in BindingDB*

Found 10 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))
BDBM17974
PNG
((2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-me...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@H](C)C(=O)N(CCCOC)c2c1 |r|
Show InChI InChI=1/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)/t11-/s2
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n/an/a 125n/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...


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

  (333/333 = 100%)
(Homo sapiens (human))
BDBM17974
PNG
((2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-me...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@H](C)C(=O)N(CCCOC)c2c1 |r|
Show InChI InChI=1/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)/t11-/s2
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Article
PubMed
n/an/a 132n/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...


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

  (333/333 = 100%)
(Homo sapiens (human))
BDBM17974
PNG
((2R)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-me...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@H](C)C(=O)N(CCCOC)c2c1 |r|
Show InChI InChI=1/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)/t11-/s2
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n/an/a 132n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


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

  (333/333 = 100%)
(Homo sapiens (human))
BDBM17970
PNG
(1,4-benzoxazine, 7 | 6-ethyl-5-[4-(3-methoxypropyl...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)CN(CCCOC)c2c1
Show InChI InChI=1/C19H27N5O2/c1-4-14-17(18(20)23-19(21)22-14)13-6-7-16-15(10-13)24(8-5-9-25-3)11-12(2)26-16/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H4,20,21,22,23)
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n/an/a 235n/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...


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

  (333/333 = 100%)
(Homo sapiens (human))
BDBM17972
PNG
(1,4-benzoxazine, 9 | 6-ethyl-5-[(2S)-4-(3-methoxyp...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@@H](C)CN(CCCOC)c2c1 |r|
Show InChI InChI=1/C19H27N5O2/c1-4-14-17(18(20)23-19(21)22-14)13-6-7-16-15(10-13)24(8-5-9-25-3)11-12(2)26-16/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H4,20,21,22,23)/t12-/s2
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PubMed
n/an/a 310n/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...


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

  (333/333 = 100%)
(Homo sapiens (human))
BDBM17971
PNG
(1,4-benzoxazine, 8 | 6-ethyl-5-[(2R)-4-(3-methoxyp...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@H](C)CN(CCCOC)c2c1 |r|
Show InChI InChI=1/C19H27N5O2/c1-4-14-17(18(20)23-19(21)22-14)13-6-7-16-15(10-13)24(8-5-9-25-3)11-12(2)26-16/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H4,20,21,22,23)/t12-/s2
PDB
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PubMed
n/an/a 325n/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...


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

  (333/333 = 100%)
(Homo sapiens (human))
BDBM17973
PNG
(1,4-benzoxazin-3-one, 10 | 6-(2,4-diamino-6-ethylp...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2OC(C)C(=O)N(CCCOC)c2c1
Show InChI InChI=1/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)
PDB
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PubMed
n/an/a 520n/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...


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

  (333/333 = 100%)
(Homo sapiens (human))
BDBM17975
PNG
((2S)-6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-me...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc2O[C@@H](C)C(=O)N(CCCOC)c2c1 |r|
Show InChI InChI=1/C19H25N5O3/c1-4-13-16(17(20)23-19(21)22-13)12-6-7-15-14(10-12)24(8-5-9-26-3)18(25)11(2)27-15/h6-7,10-11H,4-5,8-9H2,1-3H3,(H4,20,21,22,23)/t11-/s2
PDB
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PubMed
n/an/a 1.04E+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...


Citation and Details
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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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...


Citation and Details
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
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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...


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

Search BindingMOAD for More Affinity Data:

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