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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 528.1
BDBM50503908

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
Type-1 angiotensin II receptor


(Homo sapiens (Human))
BDBM50503908
PNG
(CHEMBL4453362)
Show SMILES CCCCc1nc(Cl)c(CNC(=O)C(CS)C(C)C)n1Cc1ccc(cc1)-c1ccccc1C(O)=O
Show InChI InChI=1S/C28H34ClN3O3S/c1-4-5-10-25-31-26(29)24(15-30-27(33)23(17-36)18(2)3)32(25)16-19-11-13-20(14-12-19)21-8-6-7-9-22(21)28(34)35/h6-9,11-14,18,23,36H,4-5,10,15-17H2,1-3H3,(H,30,33)(H,34,35)
PDB

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UniProtKB/SwissProt

DrugBank
antibodypedia
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AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
126n/an/an/an/an/an/an/an/a



Theravance Biopharma US Inc.

Curated by ChEMBL


Assay Description
Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA


ACS Med Chem Lett 10: 86-91 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00462
BindingDB Entry DOI: 10.7270/Q2D50R6V
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50503908
PNG
(CHEMBL4453362)
Show SMILES CCCCc1nc(Cl)c(CNC(=O)C(CS)C(C)C)n1Cc1ccc(cc1)-c1ccccc1C(O)=O
Show InChI InChI=1S/C28H34ClN3O3S/c1-4-5-10-25-31-26(29)24(15-30-27(33)23(17-36)18(2)3)32(25)16-19-11-13-20(14-12-19)21-8-6-7-9-22(21)28(34)35/h6-9,11-14,18,23,36H,4-5,10,15-17H2,1-3H3,(H,30,33)(H,34,35)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.51E+3n/an/an/an/an/an/a



Theravance Biopharma US Inc.

Curated by ChEMBL


Assay Description
Inhibition of NEP (unknown origin) preincubated for 10 mins followed by fluorogenic substrate addition and measured after 20 mins by fluorescence ass...


ACS Med Chem Lett 10: 86-91 (2019)


Article DOI: 10.1021/acsmedchemlett.8b00462
BindingDB Entry DOI: 10.7270/Q2D50R6V
More data for this
Ligand-Target Pair