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BDBM50346987 CHEMBL1796073

SMILES: Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccccc2)c2cccc(F)c12)C1CC1

InChI Key: InChIKey=CQPCSTONSYLHIT-FTJBHMTQSA-N

Data: 1 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50346987   
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))
BDBM50346987
PNG
(CHEMBL1796073)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccccc2)c2cccc(F)c12)C1CC1 |r|
Show InChI InChI=1S/C31H33FN4O2/c1-34-15-13-22(16-29(34)37)25-12-14-33-17-26(25)31(38)36(24-10-11-24)20-23-19-35(18-21-6-3-2-4-7-21)28-9-5-8-27(32)30(23)28/h2-9,13,15-16,19,24-26,33H,10-12,14,17-18,20H2,1H3/t25-,26+/m1/s1
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950n/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))
BDBM50346987
PNG
(CHEMBL1796073)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccccc2)c2cccc(F)c12)C1CC1 |r|
Show InChI InChI=1S/C31H33FN4O2/c1-34-15-13-22(16-29(34)37)25-12-14-33-17-26(25)31(38)36(24-10-11-24)20-23-19-35(18-21-6-3-2-4-7-21)28-9-5-8-27(32)30(23)28/h2-9,13,15-16,19,24-26,33H,10-12,14,17-18,20H2,1H3/t25-,26+/m1/s1
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n/an/a 0.0200n/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))
BDBM50346987
PNG
(CHEMBL1796073)
Show SMILES Cn1ccc(cc1=O)[C@H]1CCNC[C@@H]1C(=O)N(Cc1cn(Cc2ccccc2)c2cccc(F)c12)C1CC1 |r|
Show InChI InChI=1S/C31H33FN4O2/c1-34-15-13-22(16-29(34)37)25-12-14-33-17-26(25)31(38)36(24-10-11-24)20-23-19-35(18-21-6-3-2-4-7-21)28-9-5-8-27(32)30(23)28/h2-9,13,15-16,19,24-26,33H,10-12,14,17-18,20H2,1H3/t25-,26+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.620n/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