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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following similar (0.9) ligands are found in BindingDB

Wt: 477.6 sim=1.00
BDBM50427037
Wt: 477.6 sim=1.00
BDBM50427043

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
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


(Homo sapiens (human))
BDBM50427037
PNG
(CHEMBL2322204)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H]1CNC[C@H](C1)C(=O)NCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H31N3O3S/c1-20-12-14-25(15-13-20)34(32,33)30-24-16-23(17-28-18-24)27(31)29-19-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23-24,26,28,30H,16-19H2,1H3,(H,29,31)/t23-,24+/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


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


(Homo sapiens (human))
BDBM50427037
PNG
(CHEMBL2322204)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@H]1CNC[C@H](C1)C(=O)NCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H31N3O3S/c1-20-12-14-25(15-13-20)34(32,33)30-24-16-23(17-28-18-24)27(31)29-19-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23-24,26,28,30H,16-19H2,1H3,(H,29,31)/t23-,24+/m0/s1
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Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using fluorescence-quenched (RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate a...


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


(Homo sapiens (human))
BDBM50427043
PNG
(CHEMBL2322203)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N[C@@H]1CNC[C@@H](C1)C(=O)NCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H31N3O3S/c1-20-12-14-25(15-13-20)34(32,33)30-24-16-23(17-28-18-24)27(31)29-19-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23-24,26,28,30H,16-19H2,1H3,(H,29,31)/t23-,24+/m1/s1
PDB
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UniProtKB/SwissProt

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UniChem

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Article
PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human plasma renin


Citation and Details
More data for this
Ligand-Target Pair