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BDBM50347005 CHEMBL1795907

SMILES: COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3cc(Cl)ccc23)cc(OCCOC)c1

InChI Key: InChIKey=SJXHOSOXNVFLKW-OFSOJUDTSA-N

Data: 1 KI  2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50347005   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50347005
PNG
(CHEMBL1795907)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3cc(Cl)ccc23)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C33H42ClN3O5/c1-36-31-18-24(34)6-9-28(31)29(19-32(36)38)27-10-11-35-20-30(27)33(39)37(25-7-8-25)21-23-15-22(5-4-12-40-2)16-26(17-23)42-14-13-41-3/h6,9,15-19,25,27,30,35H,4-5,7-8,10-14,20-21H2,1-3H3/t27-,30+/m1/s1
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6.80E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50347005
PNG
(CHEMBL1795907)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3cc(Cl)ccc23)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C33H42ClN3O5/c1-36-31-18-24(34)6-9-28(31)29(19-32(36)38)27-10-11-35-20-30(27)33(39)37(25-7-8-25)21-23-15-22(5-4-12-40-2)16-26(17-23)42-14-13-41-3/h6,9,15-19,25,27,30,35H,4-5,7-8,10-14,20-21H2,1-3H3/t27-,30+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50347005
PNG
(CHEMBL1795907)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3cc(Cl)ccc23)cc(OCCOC)c1 |r|
Show InChI InChI=1S/C33H42ClN3O5/c1-36-31-18-24(34)6-9-28(31)29(19-32(36)38)27-10-11-35-20-30(27)33(39)37(25-7-8-25)21-23-15-22(5-4-12-40-2)16-26(17-23)42-14-13-41-3/h6,9,15-19,25,27,30,35H,4-5,7-8,10-14,20-21H2,1-3H3/t27-,30+/m1/s1
PDB
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Reactome pathway
KEGG

UniProtKB/SwissProt

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antibodypedia
GoogleScholar
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CHEMBL
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PC sid
UniChem

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Article
PubMed
n/an/a 8n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of renin in human plasma using Q-FRET substrate pretreated for 10 mins before substrate addition measured after 1 hr


Bioorg Med Chem Lett 21: 3970-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.013
BindingDB Entry DOI: 10.7270/Q2PN9608
More data for this
Ligand-Target Pair