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BDBM50325178 (R)-3-amino-N-(2-chloro-5-(3-methoxypropyl)benzyl)-N-cyclopropyl-2-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)benzyl)propanamide::CHEMBL1222884

SMILES: COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1

InChI Key: InChIKey=UPMYXXWLKPRNBD-RUZDIDTESA-N

Data: 1 KI  6 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 7 hits for monomerid = 50325178   
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
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50325178
PNG
((R)-3-amino-N-(2-chloro-5-(3-methoxypropyl)benzyl)...)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C33H39Cl3N2O4/c1-22-16-30(35)32(31(36)17-22)42-15-14-41-28-10-5-24(6-11-28)18-25(20-37)33(39)38(27-8-9-27)21-26-19-23(4-3-13-40-2)7-12-29(26)34/h5-7,10-12,16-17,19,25,27H,3-4,8-9,13-15,18,20-21,37H2,1-2H3/t25-/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsome


Bioorg Med Chem Lett 20: 5074-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.030
BindingDB Entry DOI: 10.7270/Q29P31V2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50325178
PNG
((R)-3-amino-N-(2-chloro-5-(3-methoxypropyl)benzyl)...)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C33H39Cl3N2O4/c1-22-16-30(35)32(31(36)17-22)42-15-14-41-28-10-5-24(6-11-28)18-25(20-37)33(39)38(27-8-9-27)21-26-19-23(4-3-13-40-2)7-12-29(26)34/h5-7,10-12,16-17,19,25,27H,3-4,8-9,13-15,18,20-21,37H2,1-2H3/t25-/m1/s1
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n/an/a 0.0900n/an/an/an/a7.4n/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of pH 7.4 buffer


Bioorg Med Chem Lett 20: 5074-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.030
BindingDB Entry DOI: 10.7270/Q29P31V2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50325178
PNG
((R)-3-amino-N-(2-chloro-5-(3-methoxypropyl)benzyl)...)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C33H39Cl3N2O4/c1-22-16-30(35)32(31(36)17-22)42-15-14-41-28-10-5-24(6-11-28)18-25(20-37)33(39)38(27-8-9-27)21-26-19-23(4-3-13-40-2)7-12-29(26)34/h5-7,10-12,16-17,19,25,27H,3-4,8-9,13-15,18,20-21,37H2,1-2H3/t25-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in presence of plasma by immunoassay


Bioorg Med Chem Lett 20: 5074-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.030
BindingDB Entry DOI: 10.7270/Q29P31V2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Renin


(Homo sapiens (Human))
BDBM50325178
PNG
((R)-3-amino-N-(2-chloro-5-(3-methoxypropyl)benzyl)...)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C33H39Cl3N2O4/c1-22-16-30(35)32(31(36)17-22)42-15-14-41-28-10-5-24(6-11-28)18-25(20-37)33(39)38(27-8-9-27)21-26-19-23(4-3-13-40-2)7-12-29(26)34/h5-7,10-12,16-17,19,25,27H,3-4,8-9,13-15,18,20-21,37H2,1-2H3/t25-/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in plasma


Bioorg Med Chem Lett 20: 5822-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.127
BindingDB Entry DOI: 10.7270/Q2ZP46BP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50325178
PNG
((R)-3-amino-N-(2-chloro-5-(3-methoxypropyl)benzyl)...)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C33H39Cl3N2O4/c1-22-16-30(35)32(31(36)17-22)42-15-14-41-28-10-5-24(6-11-28)18-25(20-37)33(39)38(27-8-9-27)21-26-19-23(4-3-13-40-2)7-12-29(26)34/h5-7,10-12,16-17,19,25,27H,3-4,8-9,13-15,18,20-21,37H2,1-2H3/t25-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsome preincubated for 30 mins


Bioorg Med Chem Lett 20: 5074-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.030
BindingDB Entry DOI: 10.7270/Q29P31V2
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50325178
PNG
((R)-3-amino-N-(2-chloro-5-(3-methoxypropyl)benzyl)...)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C33H39Cl3N2O4/c1-22-16-30(35)32(31(36)17-22)42-15-14-41-28-10-5-24(6-11-28)18-25(20-37)33(39)38(27-8-9-27)21-26-19-23(4-3-13-40-2)7-12-29(26)34/h5-7,10-12,16-17,19,25,27H,3-4,8-9,13-15,18,20-21,37H2,1-2H3/t25-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Merck Frosst Center for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin in phosphate buffer


Bioorg Med Chem Lett 20: 5822-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.127
BindingDB Entry DOI: 10.7270/Q2ZP46BP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50325178
PNG
((R)-3-amino-N-(2-chloro-5-(3-methoxypropyl)benzyl)...)
Show SMILES COCCCc1ccc(Cl)c(CN(C2CC2)C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c1 |r|
Show InChI InChI=1S/C33H39Cl3N2O4/c1-22-16-30(35)32(31(36)17-22)42-15-14-41-28-10-5-24(6-11-28)18-25(20-37)33(39)38(27-8-9-27)21-26-19-23(4-3-13-40-2)7-12-29(26)34/h5-7,10-12,16-17,19,25,27H,3-4,8-9,13-15,18,20-21,37H2,1-2H3/t25-/m1/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsome


Bioorg Med Chem Lett 20: 5074-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.030
BindingDB Entry DOI: 10.7270/Q29P31V2
More data for this
Ligand-Target Pair