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BDBM50359176 CHEMBL1923113

SMILES: Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)c2cc1F

InChI Key: InChIKey=CQJOBYOSYKVBFX-HXOBKFHXSA-N

Data: 1 KI  3 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 4 hits for monomerid = 50359176   
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))
BDBM50359176
PNG
(CHEMBL1923113)
Show SMILES Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)c2cc1F |r|
Show InChI InChI=1S/C23H22Cl2F2N2O2/c24-18-3-1-2-13(21(18)25)11-29(15-4-5-15)22(30)17-10-28-7-6-23(17)16-9-20(27)19(26)8-14(16)12-31-23/h1-3,8-9,15,17,28H,4-7,10-12H2/t17-,23+/m1/s1
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PC sid
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Article
PubMed
1.10E+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: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50359176
PNG
(CHEMBL1923113)
Show SMILES Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)c2cc1F |r|
Show InChI InChI=1S/C23H22Cl2F2N2O2/c24-18-3-1-2-13(21(18)25)11-29(15-4-5-15)22(30)17-10-28-7-6-23(17)16-9-20(27)19(26)8-14(16)12-31-23/h1-3,8-9,15,17,28H,4-7,10-12H2/t17-,23+/m1/s1
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n/an/a 0.200n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin using 9 DNP-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-D,L-Amp as substrate after 3 hrs by Q-FRET assay in presence of...


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50359176
PNG
(CHEMBL1923113)
Show SMILES Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)c2cc1F |r|
Show InChI InChI=1S/C23H22Cl2F2N2O2/c24-18-3-1-2-13(21(18)25)11-29(15-4-5-15)22(30)17-10-28-7-6-23(17)16-9-20(27)19(26)8-14(16)12-31-23/h1-3,8-9,15,17,28H,4-7,10-12H2/t17-,23+/m1/s1
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n/an/a 5.40n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 m...


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50359176
PNG
(CHEMBL1923113)
Show SMILES Fc1cc2CO[C@@]3(CCNC[C@@H]3C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)c2cc1F |r|
Show InChI InChI=1S/C23H22Cl2F2N2O2/c24-18-3-1-2-13(21(18)25)11-29(15-4-5-15)22(30)17-10-28-7-6-23(17)16-9-20(27)19(26)8-14(16)12-31-23/h1-3,8-9,15,17,28H,4-7,10-12H2/t17-,23+/m1/s1
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n/an/a 5.60E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Reversible inhibition of CYP3A4


Bioorg Med Chem Lett 21: 7399-404 (2011)


Article DOI: 10.1016/j.bmcl.2011.10.013
BindingDB Entry DOI: 10.7270/Q2PC32SW
More data for this
Ligand-Target Pair