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BDBM50346992 CHEMBL1795910

SMILES: COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1

InChI Key: InChIKey=YJNORDWQAVLCQD-PKTZIBPZSA-N

Data: 1 KI  2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50346992   
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))
BDBM50346992
PNG
(CHEMBL1795910)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1
Show InChI InChI=1S/C26H34ClN3O3/c1-29-12-10-19(15-25(29)31)22-9-11-28-16-23(22)26(32)30(21-6-7-21)17-20-14-18(4-3-13-33-2)5-8-24(20)27/h5,8,10,12,14-15,21-23,28H,3-4,6-7,9,11,13,16-17H2,1-2H3/t22-,23+/m1/s1
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Article
PubMed
2.80E+4n/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))
BDBM50346992
PNG
(CHEMBL1795910)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1
Show InChI InChI=1S/C26H34ClN3O3/c1-29-12-10-19(15-25(29)31)22-9-11-28-16-23(22)26(32)30(21-6-7-21)17-20-14-18(4-3-13-33-2)5-8-24(20)27/h5,8,10,12,14-15,21-23,28H,3-4,6-7,9,11,13,16-17H2,1-2H3/t22-,23+/m1/s1
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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 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))
BDBM50346992
PNG
(CHEMBL1795910)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c1
Show InChI InChI=1S/C26H34ClN3O3/c1-29-12-10-19(15-25(29)31)22-9-11-28-16-23(22)26(32)30(21-6-7-21)17-20-14-18(4-3-13-33-2)5-8-24(20)27/h5,8,10,12,14-15,21-23,28H,3-4,6-7,9,11,13,16-17H2,1-2H3/t22-,23+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 25n/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