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PDB code 3GW5

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 6 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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/s2
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n/an/a 0.470n/an/an/an/an/an/a



Gyeongsang National University (GNU)

Curated by ChEMBL


Assay Description
Inhibition of human renin


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/s2
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n/an/a 0.470n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/s2
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n/an/a 0.470n/an/an/an/a7.022



Vitae Pharmaceuticals



Assay Description
The activity of renin inhibitors in vitro was measured using the FRET assay, which was carried out in flat-bottom white opaque microtiter plates. The...


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/s2
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n/an/a 0.5n/an/an/an/an/an/a



USA.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluores...


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/s2
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n/an/a 13n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/s2
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n/an/a 13n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/s2
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n/an/a 0.470n/an/an/an/a7.022



Vitae Pharmaceuticals



Assay Description
The activity of renin inhibitors in vitro was measured using the FRET assay, which was carried out in flat-bottom white opaque microtiter plates. The...


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/s2
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n/an/a 0.470n/an/an/an/an/an/a



Gyeongsang National University (GNU)

Curated by ChEMBL


Assay Description
Inhibition of human renin


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/s2
PDB
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n/an/a 0.470n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/s2
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n/an/a 0.5n/an/an/an/an/an/a



USA.

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluores...


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29941
PNG
(piperidine-1-carboxamide, 21d)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1ccccc1 |r|
Show InChI InChI=1/C28H47N3O3/c1-29-21-26(20-23-12-5-3-6-13-23)30-27(32)31-18-11-16-25(22-31)28(33,17-9-10-19-34-2)24-14-7-4-8-15-24/h4,7-8,14-15,23,25-26,29,33H,3,5-6,9-13,16-22H2,1-2H3,(H,30,32)/t25-,26+,28-/s2
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PubMed
n/an/a 7n/an/an/an/a7.022



Vitae Pharmaceuticals



Assay Description
The activity of renin inhibitors in vitro was measured using the FRET assay, which was carried out in flat-bottom white opaque microtiter plates. The...


Citation and Details
More data for this
Ligand-Target Pair
Renin

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/s2
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n/an/a 13n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29949
PNG
(piperidine-1-carboxamide, 21l)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCOC)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C28H46ClN3O3/c1-30-20-26(18-22-10-4-3-5-11-22)31-27(33)32-16-9-13-24(21-32)28(34,15-6-7-17-35-2)23-12-8-14-25(29)19-23/h8,12,14,19,22,24,26,30,34H,3-7,9-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26+,28-/s2
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n/an/a 13n/an/an/an/an/an/a



Novartis Pharmaceuticals Corp

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29940
PNG
(piperidine-1-carboxamide, 21c)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCO)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C27H44ClN3O3/c1-29-19-25(17-21-9-3-2-4-10-21)30-26(33)31-15-8-12-23(20-31)27(34,14-5-6-16-32)22-11-7-13-24(28)18-22/h7,11,13,18,21,23,25,29,32,34H,2-6,8-10,12,14-17,19-20H2,1H3,(H,30,33)/t23-,25+,27-/s2
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n/an/a 21n/an/an/an/a7.022



Vitae Pharmaceuticals



Assay Description
The activity of renin inhibitors in vitro was measured using the FRET assay, which was carried out in flat-bottom white opaque microtiter plates. The...


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29940
PNG
(piperidine-1-carboxamide, 21c)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCO)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C27H44ClN3O3/c1-29-19-25(17-21-9-3-2-4-10-21)30-26(33)31-15-8-12-23(20-31)27(34,14-5-6-16-32)22-11-7-13-24(28)18-22/h7,11,13,18,21,23,25,29,32,34H,2-6,8-10,12,14-17,19-20H2,1H3,(H,30,33)/t23-,25+,27-/s2
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n/an/a 21n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of trypsin-activated human recombinant renin


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

  (337/337 = 100%)
(Homo sapiens (human))
BDBM29940
PNG
(piperidine-1-carboxamide, 21c)
Show SMILES [H][C@]1(CCCN(C1)C(=O)N[C@H](CNC)CC1CCCCC1)[C@@](O)(CCCCO)c1cccc(Cl)c1 |r|
Show InChI InChI=1/C27H44ClN3O3/c1-29-19-25(17-21-9-3-2-4-10-21)30-26(33)31-15-8-12-23(20-31)27(34,14-5-6-16-32)22-11-7-13-24(28)18-22/h7,11,13,18,21,23,25,29,32,34H,2-6,8-10,12,14-17,19-20H2,1H3,(H,30,33)/t23-,25+,27-/s2
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n/an/a 315n/an/an/an/an/an/a



Vitae Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma


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