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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 468.5
BDBM212499

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

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
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))
BDBM212499
PNG
(US10155731, Example 57 | US9278944, 57)
Show SMILES COCCCn1nc(C)c2c(cc(cc12)[C@@H](C)N(C1CC1)C(=O)[C@H]1CNCCO1)C(F)(F)F |r|
Show InChI InChI=1S/C23H31F3N4O3/c1-14-21-18(23(24,25)26)11-16(12-19(21)29(28-14)8-4-9-32-3)15(2)30(17-5-6-17)22(31)20-13-27-7-10-33-20/h11-12,15,17,20,27H,4-10,13H2,1-3H3/t15-,20-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/an/an/an/an/an/a



MITSUBISHI TANABE PHARMA CORPORATION; SHANGHAI PHARMACEUTICALS HOLDING CO., LTD.

US Patent


Assay Description
A substrate of synthetic peptide (Nma-KHPFH LVIHK(Dnp)-NH2) and test compound were mixed, and fluorescence intensity was assayed using a fluorophotom...


US Patent US10155731 (2018)


BindingDB Entry DOI: 10.7270/Q26M38WS
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM212499
PNG
(US10155731, Example 57 | US9278944, 57)
Show SMILES COCCCn1nc(C)c2c(cc(cc12)[C@@H](C)N(C1CC1)C(=O)[C@H]1CNCCO1)C(F)(F)F |r|
Show InChI InChI=1S/C23H31F3N4O3/c1-14-21-18(23(24,25)26)11-16(12-19(21)29(28-14)8-4-9-32-3)15(2)30(17-5-6-17)22(31)20-13-27-7-10-33-20/h11-12,15,17,20,27H,4-10,13H2,1-3H3/t15-,20-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.400n/an/an/an/an/an/a



MITSUBISHI TANABE PHARMA CORPORATION; SHANGHAI PHARMACEUTICALS HOLDING CO., LTD.

US Patent


Assay Description
A substrate of synthetic peptide (Nma-KHPFHLVIHK(Dnp)-NH2) and test compound were mixed, and fluorescence intensity was assayed using a fluorophotome...


US Patent US9278944 (2016)


BindingDB Entry DOI: 10.7270/Q20V8BMG
More data for this
Ligand-Target Pair