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BDBM50340413 (1S,2S)-2-((3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamido)methyl)-5-(3-methoxypropyl)phenoxy)methyl)cyclopropanecarboxylic acid::CHEMBL1761525

SMILES: COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OC[C@H]2C[C@@H]2C(O)=O)c1

InChI Key: InChIKey=CGKWKTZGGPMTQN-AQZQMVTRSA-N

Data: 1 KI  4 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 5 hits for monomerid = 50340413   
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))
BDBM50340413
PNG
((1S,2S)-2-((3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OC[C@H]2C[C@@H]2C(O)=O)c1 |r|
Show InChI InChI=1S/C40H48Cl2N2O7/c1-25-16-36(41)38(37(42)17-25)50-15-14-49-31-9-5-28(6-10-31)33-11-12-43-22-35(33)39(45)44(30-7-8-30)23-27-18-26(4-3-13-48-2)19-32(20-27)51-24-29-21-34(29)40(46)47/h5-6,9-10,16-20,29-30,33-35,43H,3-4,7-8,11-15,21-24H2,1-2H3,(H,46,47)/t29-,33-,34+,35+/m1/s1
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1.07E+3n/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: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340413
PNG
((1S,2S)-2-((3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OC[C@H]2C[C@@H]2C(O)=O)c1 |r|
Show InChI InChI=1S/C40H48Cl2N2O7/c1-25-16-36(41)38(37(42)17-25)50-15-14-49-31-9-5-28(6-10-31)33-11-12-43-22-35(33)39(45)44(30-7-8-30)23-27-18-26(4-3-13-48-2)19-32(20-27)51-24-29-21-34(29)40(46)47/h5-6,9-10,16-20,29-30,33-35,43H,3-4,7-8,11-15,21-24H2,1-2H3,(H,46,47)/t29-,33-,34+,35+/m1/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in human citrated-plasma


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50340413
PNG
((1S,2S)-2-((3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OC[C@H]2C[C@@H]2C(O)=O)c1 |r|
Show InChI InChI=1S/C40H48Cl2N2O7/c1-25-16-36(41)38(37(42)17-25)50-15-14-49-31-9-5-28(6-10-31)33-11-12-43-22-35(33)39(45)44(30-7-8-30)23-27-18-26(4-3-13-48-2)19-32(20-27)51-24-29-21-34(29)40(46)47/h5-6,9-10,16-20,29-30,33-35,43H,3-4,7-8,11-15,21-24H2,1-2H3,(H,46,47)/t29-,33-,34+,35+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high thro...


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50340413
PNG
((1S,2S)-2-((3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OC[C@H]2C[C@@H]2C(O)=O)c1 |r|
Show InChI InChI=1S/C40H48Cl2N2O7/c1-25-16-36(41)38(37(42)17-25)50-15-14-49-31-9-5-28(6-10-31)33-11-12-43-22-35(33)39(45)44(30-7-8-30)23-27-18-26(4-3-13-48-2)19-32(20-27)51-24-29-21-34(29)40(46)47/h5-6,9-10,16-20,29-30,33-35,43H,3-4,7-8,11-15,21-24H2,1-2H3,(H,46,47)/t29-,33-,34+,35+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 in human liver microsomes assessed as formation of 6beta-hydroxy-testosterone using testosterone as substrate by high thro...


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50340413
PNG
((1S,2S)-2-((3-(((3R,4S)-N-cyclopropyl-4-(4-(2-(2,6...)
Show SMILES COCCCc1cc(CN(C2CC2)C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cc(OC[C@H]2C[C@@H]2C(O)=O)c1 |r|
Show InChI InChI=1S/C40H48Cl2N2O7/c1-25-16-36(41)38(37(42)17-25)50-15-14-49-31-9-5-28(6-10-31)33-11-12-43-22-35(33)39(45)44(30-7-8-30)23-27-18-26(4-3-13-48-2)19-32(20-27)51-24-29-21-34(29)40(46)47/h5-6,9-10,16-20,29-30,33-35,43H,3-4,7-8,11-15,21-24H2,1-2H3,(H,46,47)/t29-,33-,34+,35+/m1/s1
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n/an/a 0.0270n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in PBS buffer using tetradecapeptide at pH 7.4


Bioorg Med Chem Lett 21: 2430-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.067
BindingDB Entry DOI: 10.7270/Q2G16157
More data for this
Ligand-Target Pair