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BDBM50359185 CHEMBL1923122

SMILES: COCCCc1cccc2cccc(CN(C3CC3)C(=O)[C@H]3CNCC[C@@]33OCc4cc(F)c(F)cc34)c12

InChI Key: InChIKey=HPNCTFIRUULSCT-NEEKEDPPSA-N

Data: 1 KI  2 IC50

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Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50359185   
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))
BDBM50359185
PNG
(CHEMBL1923122)
Show SMILES COCCCc1cccc2cccc(CN(C3CC3)C(=O)[C@H]3CNCC[C@@]33OCc4cc(F)c(F)cc34)c12 |r|
Show InChI InChI=1S/C31H34F2N2O3/c1-37-14-4-9-21-6-2-5-20-7-3-8-22(29(20)21)18-35(24-10-11-24)30(36)26-17-34-13-12-31(26)25-16-28(33)27(32)15-23(25)19-38-31/h2-3,5-8,15-16,24,26,34H,4,9-14,17-19H2,1H3/t26-,31+/m1/s1
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PC cid
PC sid
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7.60E+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))
BDBM50359185
PNG
(CHEMBL1923122)
Show SMILES COCCCc1cccc2cccc(CN(C3CC3)C(=O)[C@H]3CNCC[C@@]33OCc4cc(F)c(F)cc34)c12 |r|
Show InChI InChI=1S/C31H34F2N2O3/c1-37-14-4-9-21-6-2-5-20-7-3-8-22(29(20)21)18-35(24-10-11-24)30(36)26-17-34-13-12-31(26)25-16-28(33)27(32)15-23(25)19-38-31/h2-3,5-8,15-16,24,26,34H,4,9-14,17-19H2,1H3/t26-,31+/m1/s1
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n/an/a 0.5n/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))
BDBM50359185
PNG
(CHEMBL1923122)
Show SMILES COCCCc1cccc2cccc(CN(C3CC3)C(=O)[C@H]3CNCC[C@@]33OCc4cc(F)c(F)cc34)c12 |r|
Show InChI InChI=1S/C31H34F2N2O3/c1-37-14-4-9-21-6-2-5-20-7-3-8-22(29(20)21)18-35(24-10-11-24)30(36)26-17-34-13-12-31(26)25-16-28(33)27(32)15-23(25)19-38-31/h2-3,5-8,15-16,24,26,34H,4,9-14,17-19H2,1H3/t26-,31+/m1/s1
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n/an/a 1.50E+4n/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