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BDBM50355528 CHEMBL1910295

SMILES: O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(F)c(F)c1

InChI Key: InChIKey=FWYULHNNWLZLLU-ZHRRBRCNSA-N

Data: 1 KI  2 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50355528   
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))
BDBM50355528
PNG
(CHEMBL1910295)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C22H22Cl2F2N2O2/c23-17-3-1-2-13(20(17)24)12-28(15-5-6-15)21(29)16-11-27-9-8-22(16,30)14-4-7-18(25)19(26)10-14/h1-4,7,10,15-16,27,30H,5-6,8-9,11-12H2/t16-,22+/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
680n/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))
BDBM50355528
PNG
(CHEMBL1910295)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C22H22Cl2F2N2O2/c23-17-3-1-2-13(20(17)24)12-28(15-5-6-15)21(29)16-11-27-9-8-22(16,30)14-4-7-18(25)19(26)10-14/h1-4,7,10,15-16,27,30H,5-6,8-9,11-12H2/t16-,22+/m1/s1
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n/an/a 1.20n/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))
BDBM50355528
PNG
(CHEMBL1910295)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C22H22Cl2F2N2O2/c23-17-3-1-2-13(20(17)24)12-28(15-5-6-15)21(29)16-11-27-9-8-22(16,30)14-4-7-18(25)19(26)10-14/h1-4,7,10,15-16,27,30H,5-6,8-9,11-12H2/t16-,22+/m1/s1
PDB
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PC sid
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Article
PubMed
n/an/a 145n/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