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BDBM50355529 CHEMBL1910296

SMILES: COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1

InChI Key: InChIKey=FAHCBYJKBBACKL-RLWLMLJZSA-N

Data: 1 KI  2 IC50

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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50355529   
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))
BDBM50355529
PNG
(CHEMBL1910296)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1 |r|
Show InChI InChI=1S/C26H31ClF2N2O3/c1-34-12-2-3-17-4-8-22(27)18(13-17)16-31(20-6-7-20)25(32)21-15-30-11-10-26(21,33)19-5-9-23(28)24(29)14-19/h4-5,8-9,13-14,20-21,30,33H,2-3,6-7,10-12,15-16H2,1H3/t21-,26+/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Binding affinity to human ERG


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355529
PNG
(CHEMBL1910296)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1 |r|
Show InChI InChI=1S/C26H31ClF2N2O3/c1-34-12-2-3-17-4-8-22(27)18(13-17)16-31(20-6-7-20)25(32)21-15-30-11-10-26(21,33)19-5-9-23(28)24(29)14-19/h4-5,8-9,13-14,20-21,30,33H,2-3,6-7,10-12,15-16H2,1H3/t21-,26+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin using DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as Q-FRET substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50355529
PNG
(CHEMBL1910296)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c1 |r|
Show InChI InChI=1S/C26H31ClF2N2O3/c1-34-12-2-3-17-4-8-22(27)18(13-17)16-31(20-6-7-20)25(32)21-15-30-11-10-26(21,33)19-5-9-23(28)24(29)14-19/h4-5,8-9,13-14,20-21,30,33H,2-3,6-7,10-12,15-16H2,1H3/t21-,26+/m1/s1
PDB
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UniProtKB/SwissProt

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antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 61n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by ...


Bioorg Med Chem Lett 21: 3976-81 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.014
BindingDB Entry DOI: 10.7270/Q21N81HN
More data for this
Ligand-Target Pair