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BDBM50379595 CHEMBL2013012

SMILES: CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1CCc2cc(Cl)ccc12

InChI Key: InChIKey=CXQZLLASRGZUFU-RZDIXWSQSA-N

Data: 1 KI  5 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 = 50379595   
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
Neuropeptide Y receptor type 5 ( NPY Y5)


(Homo sapiens (Human))		BDBM50379595
PNG
(CHEMBL2013012)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1CCc2cc(Cl)ccc12 |r,wU:8.7,wD:11.14,(11.13,-18.2,;9.8,-17.43,;9.8,-15.89,;8.46,-18.19,;9.22,-19.52,;7.69,-19.52,;7.13,-17.43,;5.8,-18.19,;4.46,-17.42,;3.13,-18.19,;1.8,-17.42,;1.8,-15.88,;3.13,-15.1,;4.46,-15.88,;.47,-15.12,;-.86,-15.89,;-.86,-17.43,;-2.2,-15.12,;-3.53,-15.9,;-3.69,-17.43,;-5.2,-17.75,;-5.97,-16.42,;-7.47,-16.11,;-7.95,-14.65,;-9.46,-14.34,;-6.92,-13.5,;-5.42,-13.82,;-4.94,-15.28,)|
Show InChI InChI=1S/C20H30ClN3O3S/c1-14(2)28(26,27)22-12-15-3-6-18(7-4-15)23-20(25)13-24-10-9-16-11-17(21)5-8-19(16)24/h5,8,11,14-15,18,22H,3-4,6-7,9-10,12-13H2,1-2H3,(H,23,25)/t15-,18-
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 0.5n/an/an/an/an/an/an/an/a



Lundbeck Research USA

Curated by ChEMBL


Assay Description
Displacement of [125I]peptide YY from human NPY5 receptor

Bioorg Med Chem Lett 22: 2167-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.117
BindingDB Entry DOI: 10.7270/Q2BV7HNQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50379595
PNG
(CHEMBL2013012)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1CCc2cc(Cl)ccc12 |r,wU:8.7,wD:11.14,(11.13,-18.2,;9.8,-17.43,;9.8,-15.89,;8.46,-18.19,;9.22,-19.52,;7.69,-19.52,;7.13,-17.43,;5.8,-18.19,;4.46,-17.42,;3.13,-18.19,;1.8,-17.42,;1.8,-15.88,;3.13,-15.1,;4.46,-15.88,;.47,-15.12,;-.86,-15.89,;-.86,-17.43,;-2.2,-15.12,;-3.53,-15.9,;-3.69,-17.43,;-5.2,-17.75,;-5.97,-16.42,;-7.47,-16.11,;-7.95,-14.65,;-9.46,-14.34,;-6.92,-13.5,;-5.42,-13.82,;-4.94,-15.28,)|
Show InChI InChI=1S/C20H30ClN3O3S/c1-14(2)28(26,27)22-12-15-3-6-18(7-4-15)23-20(25)13-24-10-9-16-11-17(21)5-8-19(16)24/h5,8,11,14-15,18,22H,3-4,6-7,9-10,12-13H2,1-2H3,(H,23,25)/t15-,18-
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n/an/a 700n/an/an/an/an/an/a



Lundbeck Research USA

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 22: 2167-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.117
BindingDB Entry DOI: 10.7270/Q2BV7HNQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50379595
PNG
(CHEMBL2013012)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1CCc2cc(Cl)ccc12 |r,wU:8.7,wD:11.14,(11.13,-18.2,;9.8,-17.43,;9.8,-15.89,;8.46,-18.19,;9.22,-19.52,;7.69,-19.52,;7.13,-17.43,;5.8,-18.19,;4.46,-17.42,;3.13,-18.19,;1.8,-17.42,;1.8,-15.88,;3.13,-15.1,;4.46,-15.88,;.47,-15.12,;-.86,-15.89,;-.86,-17.43,;-2.2,-15.12,;-3.53,-15.9,;-3.69,-17.43,;-5.2,-17.75,;-5.97,-16.42,;-7.47,-16.11,;-7.95,-14.65,;-9.46,-14.34,;-6.92,-13.5,;-5.42,-13.82,;-4.94,-15.28,)|
Show InChI InChI=1S/C20H30ClN3O3S/c1-14(2)28(26,27)22-12-15-3-6-18(7-4-15)23-20(25)13-24-10-9-16-11-17(21)5-8-19(16)24/h5,8,11,14-15,18,22H,3-4,6-7,9-10,12-13H2,1-2H3,(H,23,25)/t15-,18-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Lundbeck Research USA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19

Bioorg Med Chem Lett 22: 2167-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.117
BindingDB Entry DOI: 10.7270/Q2BV7HNQ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))		BDBM50379595
PNG
(CHEMBL2013012)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1CCc2cc(Cl)ccc12 |r,wU:8.7,wD:11.14,(11.13,-18.2,;9.8,-17.43,;9.8,-15.89,;8.46,-18.19,;9.22,-19.52,;7.69,-19.52,;7.13,-17.43,;5.8,-18.19,;4.46,-17.42,;3.13,-18.19,;1.8,-17.42,;1.8,-15.88,;3.13,-15.1,;4.46,-15.88,;.47,-15.12,;-.86,-15.89,;-.86,-17.43,;-2.2,-15.12,;-3.53,-15.9,;-3.69,-17.43,;-5.2,-17.75,;-5.97,-16.42,;-7.47,-16.11,;-7.95,-14.65,;-9.46,-14.34,;-6.92,-13.5,;-5.42,-13.82,;-4.94,-15.28,)|
Show InChI InChI=1S/C20H30ClN3O3S/c1-14(2)28(26,27)22-12-15-3-6-18(7-4-15)23-20(25)13-24-10-9-16-11-17(21)5-8-19(16)24/h5,8,11,14-15,18,22H,3-4,6-7,9-10,12-13H2,1-2H3,(H,23,25)/t15-,18-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Lundbeck Research USA

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2

Bioorg Med Chem Lett 22: 2167-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.117
BindingDB Entry DOI: 10.7270/Q2BV7HNQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50379595
PNG
(CHEMBL2013012)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1CCc2cc(Cl)ccc12 |r,wU:8.7,wD:11.14,(11.13,-18.2,;9.8,-17.43,;9.8,-15.89,;8.46,-18.19,;9.22,-19.52,;7.69,-19.52,;7.13,-17.43,;5.8,-18.19,;4.46,-17.42,;3.13,-18.19,;1.8,-17.42,;1.8,-15.88,;3.13,-15.1,;4.46,-15.88,;.47,-15.12,;-.86,-15.89,;-.86,-17.43,;-2.2,-15.12,;-3.53,-15.9,;-3.69,-17.43,;-5.2,-17.75,;-5.97,-16.42,;-7.47,-16.11,;-7.95,-14.65,;-9.46,-14.34,;-6.92,-13.5,;-5.42,-13.82,;-4.94,-15.28,)|
Show InChI InChI=1S/C20H30ClN3O3S/c1-14(2)28(26,27)22-12-15-3-6-18(7-4-15)23-20(25)13-24-10-9-16-11-17(21)5-8-19(16)24/h5,8,11,14-15,18,22H,3-4,6-7,9-10,12-13H2,1-2H3,(H,23,25)/t15-,18-
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n/an/a 8.20E+3n/an/an/an/an/an/a



Lundbeck Research USA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8

Bioorg Med Chem Lett 22: 2167-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.117
BindingDB Entry DOI: 10.7270/Q2BV7HNQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50379595
PNG
(CHEMBL2013012)
Show SMILES CC(C)S(=O)(=O)NC[C@H]1CC[C@@H](CC1)NC(=O)CN1CCc2cc(Cl)ccc12 |r,wU:8.7,wD:11.14,(11.13,-18.2,;9.8,-17.43,;9.8,-15.89,;8.46,-18.19,;9.22,-19.52,;7.69,-19.52,;7.13,-17.43,;5.8,-18.19,;4.46,-17.42,;3.13,-18.19,;1.8,-17.42,;1.8,-15.88,;3.13,-15.1,;4.46,-15.88,;.47,-15.12,;-.86,-15.89,;-.86,-17.43,;-2.2,-15.12,;-3.53,-15.9,;-3.69,-17.43,;-5.2,-17.75,;-5.97,-16.42,;-7.47,-16.11,;-7.95,-14.65,;-9.46,-14.34,;-6.92,-13.5,;-5.42,-13.82,;-4.94,-15.28,)|
Show InChI InChI=1S/C20H30ClN3O3S/c1-14(2)28(26,27)22-12-15-3-6-18(7-4-15)23-20(25)13-24-10-9-16-11-17(21)5-8-19(16)24/h5,8,11,14-15,18,22H,3-4,6-7,9-10,12-13H2,1-2H3,(H,23,25)/t15-,18-
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n/an/a>4.00E+4n/an/an/an/an/an/a



Lundbeck Research USA

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6

Bioorg Med Chem Lett 22: 2167-71 (2012)


Article DOI: 10.1016/j.bmcl.2012.01.117
BindingDB Entry DOI: 10.7270/Q2BV7HNQ
More data for this
Ligand-Target Pair