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BDBM50355532 CHEMBL1910298

SMILES: O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1c[nH]c2cccc(Cl)c12)C1CC1)c1ccc(F)c(F)c1

InChI Key: InChIKey=DSGWDXYVJJIYQG-OSPHWJPCSA-N

Data: 1 KI  2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50355532   
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))
BDBM50355532
PNG
(CHEMBL1910298)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1c[nH]c2cccc(Cl)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C24H24ClF2N3O2/c25-18-2-1-3-21-22(18)14(11-29-21)13-30(16-5-6-16)23(31)17-12-28-9-8-24(17,32)15-4-7-19(26)20(27)10-15/h1-4,7,10-11,16-17,28-29,32H,5-6,8-9,12-13H2/t17-,24+/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
910n/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))
BDBM50355532
PNG
(CHEMBL1910298)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1c[nH]c2cccc(Cl)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C24H24ClF2N3O2/c25-18-2-1-3-21-22(18)14(11-29-21)13-30(16-5-6-16)23(31)17-12-28-9-8-24(17,32)15-4-7-19(26)20(27)10-15/h1-4,7,10-11,16-17,28-29,32H,5-6,8-9,12-13H2/t17-,24+/m1/s1
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PubMed
n/an/a 0.110n/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))
BDBM50355532
PNG
(CHEMBL1910298)
Show SMILES O[C@@]1(CCNC[C@@H]1C(=O)N(Cc1c[nH]c2cccc(Cl)c12)C1CC1)c1ccc(F)c(F)c1 |r|
Show InChI InChI=1S/C24H24ClF2N3O2/c25-18-2-1-3-21-22(18)14(11-29-21)13-30(16-5-6-16)23(31)17-12-28-9-8-24(17,32)15-4-7-19(26)20(27)10-15/h1-4,7,10-11,16-17,28-29,32H,5-6,8-9,12-13H2/t17-,24+/m1/s1
PDB
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.60n/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