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BDBM50138599 CHEMBL154751::N-(2,6-Dimethyl-phenyl)-2-{4-[(R)-2-hydroxy-3-(2-methyl-benzothiazol-5-yloxy)-propyl]-piperazin-1-yl}-acetamide

SMILES: Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1

InChI Key: InChIKey=YZXYDKIBYWKPNU-HXUWFJFHSA-N

Data: 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 5 hits for monomerid = 50138599   
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 2C9


(Homo sapiens (Human))
BDBM50138599
PNG
(CHEMBL154751 | N-(2,6-Dimethyl-phenyl)-2-{4-[(R)-2...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1
Show InChI InChI=1S/C25H32N4O3S/c1-17-5-4-6-18(2)25(17)27-24(31)15-29-11-9-28(10-12-29)14-20(30)16-32-21-7-8-23-22(13-21)26-19(3)33-23/h4-8,13,20,30H,9-12,14-16H2,1-3H3,(H,27,31)/t20-/m1/s1
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 2C9 of isolated guinea pig heart


Bioorg Med Chem Lett 14: 549-52 (2003)

More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138599
PNG
(CHEMBL154751 | N-(2,6-Dimethyl-phenyl)-2-{4-[(R)-2...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1
Show InChI InChI=1S/C25H32N4O3S/c1-17-5-4-6-18(2)25(17)27-24(31)15-29-11-9-28(10-12-29)14-20(30)16-32-21-7-8-23-22(13-21)26-19(3)33-23/h4-8,13,20,30H,9-12,14-16H2,1-3H3,(H,27,31)/t20-/m1/s1
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PC sid
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n/an/a 2.50E+3n/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Inhibitory activity against Palmitoyl-CoA oxidase to inhibit rat heart mitochondrial Palmitoyl-CoA oxidation.


Bioorg Med Chem Lett 14: 549-52 (2003)

More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138599
PNG
(CHEMBL154751 | N-(2,6-Dimethyl-phenyl)-2-{4-[(R)-2...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1
Show InChI InChI=1S/C25H32N4O3S/c1-17-5-4-6-18(2)25(17)27-24(31)15-29-11-9-28(10-12-29)14-20(30)16-32-21-7-8-23-22(13-21)26-19(3)33-23/h4-8,13,20,30H,9-12,14-16H2,1-3H3,(H,27,31)/t20-/m1/s1
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Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of palmitoyl-CoA oxidation in rat heart mitochondria


Bioorg Med Chem Lett 14: 6017-21 (2004)


Article DOI: 10.1016/j.bmcl.2004.09.077
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50138599
PNG
(CHEMBL154751 | N-(2,6-Dimethyl-phenyl)-2-{4-[(R)-2...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1
Show InChI InChI=1S/C25H32N4O3S/c1-17-5-4-6-18(2)25(17)27-24(31)15-29-11-9-28(10-12-29)14-20(30)16-32-21-7-8-23-22(13-21)26-19(3)33-23/h4-8,13,20,30H,9-12,14-16H2,1-3H3,(H,27,31)/t20-/m1/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 3A4 of isolated guinea pig heart


Bioorg Med Chem Lett 14: 549-52 (2003)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50138599
PNG
(CHEMBL154751 | N-(2,6-Dimethyl-phenyl)-2-{4-[(R)-2...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1
Show InChI InChI=1S/C25H32N4O3S/c1-17-5-4-6-18(2)25(17)27-24(31)15-29-11-9-28(10-12-29)14-20(30)16-32-21-7-8-23-22(13-21)26-19(3)33-23/h4-8,13,20,30H,9-12,14-16H2,1-3H3,(H,27,31)/t20-/m1/s1
PDB
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CHEMBL
PC cid
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n/an/a>1.00E+5n/an/an/an/an/an/a



CV Therapeutics

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 1A2 of isolated guinea pig heart


Bioorg Med Chem Lett 14: 549-52 (2003)

More data for this
Ligand-Target Pair