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BDBM50328860 (3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido)methyl)benzyl)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamide::CHEMBL1269692

SMILES: Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)CC(F)(F)F)ccc2Cl)C2CC2)c(Cl)c1

InChI Key: InChIKey=GEBGDXKEDPYHHN-IZLXSDGUSA-N

Data: 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 6 hits for monomerid = 50328860   
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
Renin


(Homo sapiens (Human))
BDBM50328860
PNG
((3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)CC(F)(F)F)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C35H37Cl3F3N3O4/c1-21-14-30(37)33(31(38)15-21)48-13-12-47-26-7-3-23(4-8-26)27-10-11-42-19-28(27)34(46)44(25-5-6-25)20-24-16-22(2-9-29(24)36)18-43-32(45)17-35(39,40)41/h2-4,7-9,14-16,25,27-28,42H,5-6,10-13,17-20H2,1H3,(H,43,45)/t27-,28+/m1/s1
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n/an/a 6.90n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50328860
PNG
((3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)CC(F)(F)F)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C35H37Cl3F3N3O4/c1-21-14-30(37)33(31(38)15-21)48-13-12-47-26-7-3-23(4-8-26)27-10-11-42-19-28(27)34(46)44(25-5-6-25)20-24-16-22(2-9-29(24)36)18-43-32(45)17-35(39,40)41/h2-4,7-9,14-16,25,27-28,42H,5-6,10-13,17-20H2,1H3,(H,43,45)/t27-,28+/m1/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using midazolam as substrate


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50328860
PNG
((3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)CC(F)(F)F)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C35H37Cl3F3N3O4/c1-21-14-30(37)33(31(38)15-21)48-13-12-47-26-7-3-23(4-8-26)27-10-11-42-19-28(27)34(46)44(25-5-6-25)20-24-16-22(2-9-29(24)36)18-43-32(45)17-35(39,40)41/h2-4,7-9,14-16,25,27-28,42H,5-6,10-13,17-20H2,1H3,(H,43,45)/t27-,28+/m1/s1
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n/an/a 6.90n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50328860
PNG
((3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)CC(F)(F)F)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C35H37Cl3F3N3O4/c1-21-14-30(37)33(31(38)15-21)48-13-12-47-26-7-3-23(4-8-26)27-10-11-42-19-28(27)34(46)44(25-5-6-25)20-24-16-22(2-9-29(24)36)18-43-32(45)17-35(39,40)41/h2-4,7-9,14-16,25,27-28,42H,5-6,10-13,17-20H2,1H3,(H,43,45)/t27-,28+/m1/s1
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n/an/a 0.380n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50328860
PNG
((3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)CC(F)(F)F)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C35H37Cl3F3N3O4/c1-21-14-30(37)33(31(38)15-21)48-13-12-47-26-7-3-23(4-8-26)27-10-11-42-19-28(27)34(46)44(25-5-6-25)20-24-16-22(2-9-29(24)36)18-43-32(45)17-35(39,40)41/h2-4,7-9,14-16,25,27-28,42H,5-6,10-13,17-20H2,1H3,(H,43,45)/t27-,28+/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6291-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.087
BindingDB Entry DOI: 10.7270/Q2H70G2C
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50328860
PNG
((3R,4S)-N-(2-chloro-5-((3,3,3-trifluoropropanamido...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNC(=O)CC(F)(F)F)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C35H37Cl3F3N3O4/c1-21-14-30(37)33(31(38)15-21)48-13-12-47-26-7-3-23(4-8-26)27-10-11-42-19-28(27)34(46)44(25-5-6-25)20-24-16-22(2-9-29(24)36)18-43-32(45)17-35(39,40)41/h2-4,7-9,14-16,25,27-28,42H,5-6,10-13,17-20H2,1H3,(H,43,45)/t27-,28+/m1/s1
PDB
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n/an/a 7.90E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using testosterone as substrate


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair