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BDBM50359182 CHEMBL1923119

SMILES: COCCCc1cc(C)c(C)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c1

InChI Key: InChIKey=JEGFJOUJUPKNPT-IRPSRAIASA-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 = 50359182   
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))
BDBM50359182
PNG
(CHEMBL1923119)
Show SMILES COCCCc1cc(C)c(C)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c1 |r|
Show InChI InChI=1S/C29H36F2N2O3/c1-18-11-20(5-4-10-35-3)12-21(19(18)2)16-33(23-6-7-23)28(34)25-15-32-9-8-29(25)24-14-27(31)26(30)13-22(24)17-36-29/h11-14,23,25,32H,4-10,15-17H2,1-3H3/t25-,29+/m1/s1
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PC cid
PC sid
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Article
PubMed
1.00E+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))
BDBM50359182
PNG
(CHEMBL1923119)
Show SMILES COCCCc1cc(C)c(C)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c1 |r|
Show InChI InChI=1S/C29H36F2N2O3/c1-18-11-20(5-4-10-35-3)12-21(19(18)2)16-33(23-6-7-23)28(34)25-15-32-9-8-29(25)24-14-27(31)26(30)13-22(24)17-36-29/h11-14,23,25,32H,4-10,15-17H2,1-3H3/t25-,29+/m1/s1
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n/an/a 0.180n/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))
BDBM50359182
PNG
(CHEMBL1923119)
Show SMILES COCCCc1cc(C)c(C)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c1 |r|
Show InChI InChI=1S/C29H36F2N2O3/c1-18-11-20(5-4-10-35-3)12-21(19(18)2)16-33(23-6-7-23)28(34)25-15-32-9-8-29(25)24-14-27(31)26(30)13-22(24)17-36-29/h11-14,23,25,32H,4-10,15-17H2,1-3H3/t25-,29+/m1/s1
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Article
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n/an/a 2.70n/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))
BDBM50359182
PNG
(CHEMBL1923119)
Show SMILES COCCCc1cc(C)c(C)c(CN(C2CC2)C(=O)[C@H]2CNCC[C@@]22OCc3cc(F)c(F)cc23)c1 |r|
Show InChI InChI=1S/C29H36F2N2O3/c1-18-11-20(5-4-10-35-3)12-21(19(18)2)16-33(23-6-7-23)28(34)25-15-32-9-8-29(25)24-14-27(31)26(30)13-22(24)17-36-29/h11-14,23,25,32H,4-10,15-17H2,1-3H3/t25-,29+/m1/s1
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n/an/a 3.50E+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