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BDBM50359180 CHEMBL1923117

SMILES: Cc1c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)cccc1C(F)(F)F

InChI Key: InChIKey=WSNYMUSQZWXVNZ-YKSBVNFPSA-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 = 50359180   
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))
BDBM50359180
PNG
(CHEMBL1923117)
Show SMILES Cc1c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)cccc1C(F)(F)F |r|
Show InChI InChI=1S/C25H25F5N2O2/c1-14-15(3-2-4-18(14)25(28,29)30)12-32(17-5-6-17)23(33)20-11-31-8-7-24(20)19-10-22(27)21(26)9-16(19)13-34-24/h2-4,9-10,17,20,31H,5-8,11-13H2,1H3/t20-,24+/m1/s1
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6.40E+3n/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))
BDBM50359180
PNG
(CHEMBL1923117)
Show SMILES Cc1c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)cccc1C(F)(F)F |r|
Show InChI InChI=1S/C25H25F5N2O2/c1-14-15(3-2-4-18(14)25(28,29)30)12-32(17-5-6-17)23(33)20-11-31-8-7-24(20)19-10-22(27)21(26)9-16(19)13-34-24/h2-4,9-10,17,20,31H,5-8,11-13H2,1H3/t20-,24+/m1/s1
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n/an/a 0.300n/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))
BDBM50359180
PNG
(CHEMBL1923117)
Show SMILES Cc1c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)cccc1C(F)(F)F |r|
Show InChI InChI=1S/C25H25F5N2O2/c1-14-15(3-2-4-18(14)25(28,29)30)12-32(17-5-6-17)23(33)20-11-31-8-7-24(20)19-10-22(27)21(26)9-16(19)13-34-24/h2-4,9-10,17,20,31H,5-8,11-13H2,1H3/t20-,24+/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))
BDBM50359180
PNG
(CHEMBL1923117)
Show SMILES Cc1c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)cccc1C(F)(F)F |r|
Show InChI InChI=1S/C25H25F5N2O2/c1-14-15(3-2-4-18(14)25(28,29)30)12-32(17-5-6-17)23(33)20-11-31-8-7-24(20)19-10-22(27)21(26)9-16(19)13-34-24/h2-4,9-10,17,20,31H,5-8,11-13H2,1H3/t20-,24+/m1/s1
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n/an/a 2.30E+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