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Compile Data Set for Download or QSAR

Found 47 hits Enz. Inhib. hit(s) with all data for entry = 50014133   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138607
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@H]4CCCc5ccccc45)CC3)ccc2s1
Show InChI InChI=1S/C27H34N4O3S/c1-19-28-25-15-22(9-10-26(25)35-19)34-18-21(32)16-30-11-13-31(14-12-30)17-27(33)29-24-8-4-6-20-5-2-3-7-23(20)24/h2-3,5,7,9-10,15,21,24,32H,4,6,8,11-14,16-18H2,1H3,(H,29,33)/t21-,24+/m1/s1
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n/an/a 77n/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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138628
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5ccccc45)CC3)ccc2s1
Show InChI InChI=1S/C27H30N4O3S/c1-19-28-25-15-22(9-10-26(25)35-19)34-18-21(32)16-30-11-13-31(14-12-30)17-27(33)29-24-8-4-6-20-5-2-3-7-23(20)24/h2-10,15,21,32H,11-14,16-18H2,1H3,(H,29,33)/t21-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138619
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES C[C@H](NC(=O)CN1CCN(C[C@@H](O)COc2ccc3sc(C)nc3c2)CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H34N4O3S/c1-20(23-8-7-22-5-3-4-6-24(22)15-23)30-29(35)18-33-13-11-32(12-14-33)17-25(34)19-36-26-9-10-28-27(16-26)31-21(2)37-28/h3-10,15-16,20,25,34H,11-14,17-19H2,1-2H3,(H,30,35)/t20-,25+/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138602
PNG
(CHEMBL152968 | N-Biphenyl-3-yl-2-{4-[(R)-2-hydroxy...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(c4)-c4ccccc4)CC3)ccc2s1
Show InChI InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(10-11-28(27)37-21)36-20-25(34)18-32-12-14-33(15-13-32)19-29(35)31-24-9-5-8-23(16-24)22-6-3-2-4-7-22/h2-11,16-17,25,34H,12-15,18-20H2,1H3,(H,31,35)/t25-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138617
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc5CCCc5c4)CC3)ccc2s1
Show InChI InChI=1S/C26H32N4O3S/c1-18-27-24-14-23(7-8-25(24)34-18)33-17-22(31)15-29-9-11-30(12-10-29)16-26(32)28-21-6-5-19-3-2-4-20(19)13-21/h5-8,13-14,22,31H,2-4,9-12,15-17H2,1H3,(H,28,32)/t22-/m1/s1
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n/an/a 190n/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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138625
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)ccc2s1
Show InChI InChI=1S/C29H32N4O4S/c1-21-30-27-17-26(11-12-28(27)38-21)36-20-23(34)18-32-13-15-33(16-14-32)19-29(35)31-22-7-9-25(10-8-22)37-24-5-3-2-4-6-24/h2-12,17,23,34H,13-16,18-20H2,1H3,(H,31,35)/t23-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138627
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(Oc5ccccc5)c4)CC3)ccc2s1
Show InChI InChI=1S/C29H32N4O4S/c1-21-30-27-17-25(10-11-28(27)38-21)36-20-23(34)18-32-12-14-33(15-13-32)19-29(35)31-22-6-5-9-26(16-22)37-24-7-3-2-4-8-24/h2-11,16-17,23,34H,12-15,18-20H2,1H3,(H,31,35)/t23-/m1/s1
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n/an/a 360n/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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138598
PNG
(CHEMBL153741 | N-Biphenyl-4-yl-2-{4-[(R)-2-hydroxy...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(cc4)-c4ccccc4)CC3)ccc2s1
Show InChI InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(11-12-28(27)37-21)36-20-25(34)18-32-13-15-33(16-14-32)19-29(35)31-24-9-7-23(8-10-24)22-5-3-2-4-6-22/h2-12,17,25,34H,13-16,18-20H2,1H3,(H,31,35)/t25-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138629
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc5CCCCc5c4)CC3)ccc2s1
Show InChI InChI=1S/C27H34N4O3S/c1-19-28-25-15-24(8-9-26(25)35-19)34-18-23(32)16-30-10-12-31(13-11-30)17-27(33)29-22-7-6-20-4-2-3-5-21(20)14-22/h6-9,14-15,23,32H,2-5,10-13,16-18H2,1H3,(H,29,33)/t23-/m1/s1
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n/an/a 610n/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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138609
PNG
(CHEMBL155284 | N-[1-((S)-4-Fluoro-phenyl)-ethyl]-2...)
Show SMILES C[C@H](NC(=O)CN1CCN(C[C@@H](O)COc2ccc3sc(C)nc3c2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H31FN4O3S/c1-17(19-3-5-20(26)6-4-19)27-25(32)15-30-11-9-29(10-12-30)14-21(31)16-33-22-7-8-24-23(13-22)28-18(2)34-24/h3-8,13,17,21,31H,9-12,14-16H2,1-2H3,(H,27,32)/t17-,21+/m0/s1
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n/an/a 710n/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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138611
PNG
(CHEMBL150614 | N-(9-Ethyl-9H-carbazol-3-yl)-2-{4-[...)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)ccc12
Show InChI InChI=1S/C31H35N5O3S/c1-3-36-28-7-5-4-6-25(28)26-16-22(8-10-29(26)36)33-31(38)19-35-14-12-34(13-15-35)18-23(37)20-39-24-9-11-30-27(17-24)32-21(2)40-30/h4-11,16-17,23,37H,3,12-15,18-20H2,1-2H3,(H,33,38)/t23-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138606
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5[nH]ccc45)CC3)ccc2s1
Show InChI InChI=1S/C25H29N5O3S/c1-17-27-23-13-19(5-6-24(23)34-17)33-16-18(31)14-29-9-11-30(12-10-29)15-25(32)28-22-4-2-3-21-20(22)7-8-26-21/h2-8,13,18,26,31H,9-12,14-16H2,1H3,(H,28,32)/t18-/m1/s1
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n/an/a 860n/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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138613
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(C)cc4)CC3)ccc2s1
Show InChI InChI=1S/C24H30N4O3S/c1-17-3-5-19(6-4-17)26-24(30)15-28-11-9-27(10-12-28)14-20(29)16-31-21-7-8-23-22(13-21)25-18(2)32-23/h3-8,13,20,29H,9-12,14-16H2,1-2H3,(H,26,30)/t20-/m1/s1
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n/an/a 1.70E+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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138626
PNG
(CHEMBL152947 | N-(4-Chloro-benzyl)-2-{4-[(R)-2-hyd...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCc4ccc(Cl)cc4)CC3)ccc2s1
Show InChI InChI=1S/C24H29ClN4O3S/c1-17-27-22-12-21(6-7-23(22)33-17)32-16-20(30)14-28-8-10-29(11-9-28)15-24(31)26-13-18-2-4-19(25)5-3-18/h2-7,12,20,30H,8-11,13-16H2,1H3,(H,26,31)/t20-/m1/s1
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n/an/a 2.00E+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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138618
PNG
(CHEMBL152844 | N-[4-(4-Chloro-phenoxy)-phenyl]-2-{...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Oc5ccc(Cl)cc5)cc4)CC3)ccc2s1
Show InChI InChI=1S/C29H31ClN4O4S/c1-20-31-27-16-26(10-11-28(27)39-20)37-19-23(35)17-33-12-14-34(15-13-33)18-29(36)32-22-4-8-25(9-5-22)38-24-6-2-21(30)3-7-24/h2-11,16,23,35H,12-15,17-19H2,1H3,(H,32,36)/t23-/m1/s1
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n/an/a 2.00E+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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138630
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@H]4CCc5ccccc45)CC3)ccc2s1
Show InChI InChI=1S/C26H32N4O3S/c1-18-27-24-14-21(7-9-25(24)34-18)33-17-20(31)15-29-10-12-30(13-11-29)16-26(32)28-23-8-6-19-4-2-3-5-22(19)23/h2-5,7,9,14,20,23,31H,6,8,10-13,15-17H2,1H3,(H,28,32)/t20-,23+/m1/s1
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n/an/a 2.20E+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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
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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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138604
PNG
(CHEMBL153159 | N-Benzyl-2-{4-[(R)-2-hydroxy-3-(2-m...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCc4ccccc4)CC3)ccc2s1
Show InChI InChI=1S/C24H30N4O3S/c1-18-26-22-13-21(7-8-23(22)32-18)31-17-20(29)15-27-9-11-28(12-10-27)16-24(30)25-14-19-5-3-2-4-6-19/h2-8,13,20,29H,9-12,14-17H2,1H3,(H,25,30)/t20-/m1/s1
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n/an/a 3.90E+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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138623
PNG
(CHEMBL357278 | N-(4-Chloro-3-trifluoromethyl-pheny...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Cl)c(c4)C(F)(F)F)CC3)ccc2s1
Show InChI InChI=1S/C24H26ClF3N4O3S/c1-15-29-21-11-18(3-5-22(21)36-15)35-14-17(33)12-31-6-8-32(9-7-31)13-23(34)30-16-2-4-20(25)19(10-16)24(26,27)28/h2-5,10-11,17,33H,6-9,12-14H2,1H3,(H,30,34)/t17-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138621
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES C[C@H](NC(=O)CN1CCN(C[C@@H](O)COc2ccc3sc(C)nc3c2)CC1)c1ccccc1
Show InChI InChI=1S/C25H32N4O3S/c1-18(20-6-4-3-5-7-20)26-25(31)16-29-12-10-28(11-13-29)15-21(30)17-32-22-8-9-24-23(14-22)27-19(2)33-24/h3-9,14,18,21,30H,10-13,15-17H2,1-2H3,(H,26,31)/t18-,21+/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138610
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5ncccc45)CC3)ccc2s1
Show InChI InChI=1S/C26H29N5O3S/c1-18-28-24-14-20(7-8-25(24)35-18)34-17-19(32)15-30-10-12-31(13-11-30)16-26(33)29-23-6-2-5-22-21(23)4-3-9-27-22/h2-9,14,19,32H,10-13,15-17H2,1H3,(H,29,33)/t19-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138615
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5cccnc45)CC3)ccc2s1
Show InChI InChI=1S/C26H29N5O3S/c1-18-28-23-14-21(7-8-24(23)35-18)34-17-20(32)15-30-10-12-31(13-11-30)16-25(33)29-22-6-2-4-19-5-3-9-27-26(19)22/h2-9,14,20,32H,10-13,15-17H2,1H3,(H,29,33)/t20-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138601
PNG
(CHEMBL153122 | N-Cyclohexylmethyl-2-{4-[(R)-2-hydr...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCC4CCCCC4)CC3)ccc2s1
Show InChI InChI=1S/C24H36N4O3S/c1-18-26-22-13-21(7-8-23(22)32-18)31-17-20(29)15-27-9-11-28(12-10-27)16-24(30)25-14-19-5-3-2-4-6-19/h7-8,13,19-20,29H,2-6,9-12,14-17H2,1H3,(H,25,30)/t20-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138600
PNG
(CHEMBL152941 | N-Benzo[1,2,5]thiadiazol-4-yl-2-{4-...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc5nsnc45)CC3)ccc2s1
Show InChI InChI=1S/C23H26N6O3S2/c1-15-24-20-11-17(5-6-21(20)33-15)32-14-16(30)12-28-7-9-29(10-8-28)13-22(31)25-18-3-2-4-19-23(18)27-34-26-19/h2-6,11,16,30H,7-10,12-14H2,1H3,(H,25,31)/t16-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50138602
PNG
(CHEMBL152968 | N-Biphenyl-3-yl-2-{4-[(R)-2-hydroxy...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(c4)-c4ccccc4)CC3)ccc2s1
Show InChI InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(10-11-28(27)37-21)36-20-25(34)18-32-12-14-33(15-13-32)19-29(35)31-24-9-5-8-23(16-24)22-6-3-2-4-7-22/h2-11,16-17,25,34H,12-15,18-20H2,1H3,(H,31,35)/t25-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138631
PNG
(CHEMBL153650 | N-(3,4-Dichloro-phenyl)-2-{4-[(R)-2...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(Cl)c(Cl)c4)CC3)ccc2s1
Show InChI InChI=1S/C23H26Cl2N4O3S/c1-15-26-21-11-18(3-5-22(21)33-15)32-14-17(30)12-28-6-8-29(9-7-28)13-23(31)27-16-2-4-19(24)20(25)10-16/h2-5,10-11,17,30H,6-9,12-14H2,1H3,(H,27,31)/t17-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138622
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(cc4)C(F)(F)F)CC3)ccc2s1
Show InChI InChI=1S/C24H27F3N4O3S/c1-16-28-21-12-20(6-7-22(21)35-16)34-15-19(32)13-30-8-10-31(11-9-30)14-23(33)29-18-4-2-17(3-5-18)24(25,26)27/h2-7,12,19,32H,8-11,13-15H2,1H3,(H,29,33)/t19-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50138598
PNG
(CHEMBL153741 | N-Biphenyl-4-yl-2-{4-[(R)-2-hydroxy...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(cc4)-c4ccccc4)CC3)ccc2s1
Show InChI InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(11-12-28(27)37-21)36-20-25(34)18-32-13-15-33(16-14-32)19-29(35)31-24-9-7-23(8-10-24)22-5-3-2-4-6-22/h2-12,17,25,34H,13-16,18-20H2,1H3,(H,31,35)/t25-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138614
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES C[C@@H](NC(=O)CN1CCN(C[C@@H](O)COc2ccc3sc(C)nc3c2)CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C29H34N4O3S/c1-20(23-8-7-22-5-3-4-6-24(22)15-23)30-29(35)18-33-13-11-32(12-14-33)17-25(34)19-36-26-9-10-28-27(16-26)31-21(2)37-28/h3-10,15-16,20,25,34H,11-14,17-19H2,1-2H3,(H,30,35)/t20-,25-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138612
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES C[C@H](NC(=O)CN1CCN(C[C@@H](O)COc2ccc3sc(C)nc3c2)CC1)c1cccc2ccccc12
Show InChI InChI=1S/C29H34N4O3S/c1-20(25-9-5-7-22-6-3-4-8-26(22)25)30-29(35)18-33-14-12-32(13-15-33)17-23(34)19-36-24-10-11-28-27(16-24)31-21(2)37-28/h3-11,16,20,23,34H,12-15,17-19H2,1-2H3,(H,30,35)/t20-,23+/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138620
PNG
(CHEMBL155166 | N-Cyclohexyl-2-{4-[(R)-2-hydroxy-3-...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NC4CCCCC4)CC3)ccc2s1
Show InChI InChI=1S/C23H34N4O3S/c1-17-24-21-13-20(7-8-22(21)31-17)30-16-19(28)14-26-9-11-27(12-10-26)15-23(29)25-18-5-3-2-4-6-18/h7-8,13,18-19,28H,2-6,9-12,14-16H2,1H3,(H,25,29)/t19-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138624
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccccc4)CC3)ccc2s1
Show InChI InChI=1S/C23H28N4O3S/c1-17-24-21-13-20(7-8-22(21)31-17)30-16-19(28)14-26-9-11-27(12-10-26)15-23(29)25-18-5-3-2-4-6-18/h2-8,13,19,28H,9-12,14-16H2,1H3,(H,25,29)/t19-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138616
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NCCc4ccccc4)CC3)ccc2s1
Show InChI InChI=1S/C25H32N4O3S/c1-19-27-23-15-22(7-8-24(23)33-19)32-18-21(30)16-28-11-13-29(14-12-28)17-25(31)26-10-9-20-5-3-2-4-6-20/h2-8,15,21,30H,9-14,16-18H2,1H3,(H,26,31)/t21-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138608
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cc(Cl)c(Cl)c(Cl)c4)CC3)ccc2s1
Show InChI InChI=1S/C23H25Cl3N4O3S/c1-14-27-20-10-17(2-3-21(20)34-14)33-13-16(31)11-29-4-6-30(7-5-29)12-22(32)28-15-8-18(24)23(26)19(25)9-15/h2-3,8-10,16,31H,4-7,11-13H2,1H3,(H,28,32)/t16-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50138602
PNG
(CHEMBL152968 | N-Biphenyl-3-yl-2-{4-[(R)-2-hydroxy...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(c4)-c4ccccc4)CC3)ccc2s1
Show InChI InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(10-11-28(27)37-21)36-20-25(34)18-32-12-14-33(15-13-32)19-29(35)31-24-9-5-8-23(16-24)22-6-3-2-4-7-22/h2-11,16-17,25,34H,12-15,18-20H2,1H3,(H,31,35)/t25-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138605
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)N[C@@H]4CCCc5ccccc45)CC3)ccc2s1
Show InChI InChI=1S/C27H34N4O3S/c1-19-28-25-15-22(9-10-26(25)35-19)34-18-21(32)16-30-11-13-31(14-12-30)17-27(33)29-24-8-4-6-20-5-2-3-7-23(20)24/h2-3,5,7,9-10,15,21,24,32H,4,6,8,11-14,16-18H2,1H3,(H,29,33)/t21-,24-/m1/s1
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n/an/a 2.70E+4n/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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138597
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)NC4Cc5ccccc5C4)CC3)ccc2s1
Show InChI InChI=1S/C26H32N4O3S/c1-18-27-24-14-23(6-7-25(24)34-18)33-17-22(31)15-29-8-10-30(11-9-29)16-26(32)28-21-12-19-4-2-3-5-20(19)13-21/h2-7,14,21-22,31H,8-13,15-17H2,1H3,(H,28,32)/t22-/m1/s1
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n/an/a 3.00E+4n/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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50138598
PNG
(CHEMBL153741 | N-Biphenyl-4-yl-2-{4-[(R)-2-hydroxy...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(cc4)-c4ccccc4)CC3)ccc2s1
Show InChI InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(11-12-28(27)37-21)36-20-25(34)18-32-13-15-33(16-14-32)19-29(35)31-24-9-7-23(8-10-24)22-5-3-2-4-6-22/h2-12,17,25,34H,13-16,18-20H2,1H3,(H,31,35)/t25-/m1/s1
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n/an/a 3.00E+4n/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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50138598
PNG
(CHEMBL153741 | N-Biphenyl-4-yl-2-{4-[(R)-2-hydroxy...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccc(cc4)-c4ccccc4)CC3)ccc2s1
Show InChI InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(11-12-28(27)37-21)36-20-25(34)18-32-13-15-33(16-14-32)19-29(35)31-24-9-7-23(8-10-24)22-5-3-2-4-6-22/h2-12,17,25,34H,13-16,18-20H2,1H3,(H,31,35)/t25-/m1/s1
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n/an/a 3.10E+4n/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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Palmitoyl-CoA oxidase


(Rattus norvegicus)
BDBM50138603
PNG
(2-{4-[(R)-2-Hydroxy-3-(2-methyl-benzothiazol-5-ylo...)
Show SMILES COc1ccc(NC(=O)CN2CCN(C[C@@H](O)COc3ccc4sc(C)nc4c3)CC2)cc1
Show InChI InChI=1S/C24H30N4O4S/c1-17-25-22-13-21(7-8-23(22)33-17)32-16-19(29)14-27-9-11-28(12-10-27)15-24(30)26-18-3-5-20(31-2)6-4-18/h3-8,13,19,29H,9-12,14-16H2,1-2H3,(H,26,30)/t19-/m1/s1
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n/an/a 3.50E+4n/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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50138602
PNG
(CHEMBL152968 | N-Biphenyl-3-yl-2-{4-[(R)-2-hydroxy...)
Show SMILES Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4cccc(c4)-c4ccccc4)CC3)ccc2s1
Show InChI InChI=1S/C29H32N4O3S/c1-21-30-27-17-26(10-11-28(27)37-21)36-20-25(34)18-32-12-14-33(15-13-32)19-29(35)31-24-9-5-8-23(16-24)22-6-3-2-4-7-22/h2-11,16-17,25,34H,12-15,18-20H2,1H3,(H,31,35)/t25-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50138611
PNG
(CHEMBL150614 | N-(9-Ethyl-9H-carbazol-3-yl)-2-{4-[...)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)ccc12
Show InChI InChI=1S/C31H35N5O3S/c1-3-36-28-7-5-4-6-25(28)26-16-22(8-10-29(26)36)33-31(38)19-35-14-12-34(13-15-35)18-23(37)20-39-24-9-11-30-27(17-24)32-21(2)40-30/h4-11,16-17,23,37H,3,12-15,18-20H2,1-2H3,(H,33,38)/t23-/m1/s1
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n/an/a 3.90E+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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50138611
PNG
(CHEMBL150614 | N-(9-Ethyl-9H-carbazol-3-yl)-2-{4-[...)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)ccc12
Show InChI InChI=1S/C31H35N5O3S/c1-3-36-28-7-5-4-6-25(28)26-16-22(8-10-29(26)36)33-31(38)19-35-14-12-34(13-15-35)18-23(37)20-39-24-9-11-30-27(17-24)32-21(2)40-30/h4-11,16-17,23,37H,3,12-15,18-20H2,1-2H3,(H,33,38)/t23-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
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
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
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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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50138611
PNG
(CHEMBL150614 | N-(9-Ethyl-9H-carbazol-3-yl)-2-{4-[...)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)CN3CCN(C[C@@H](O)COc4ccc5sc(C)nc5c4)CC3)ccc12
Show InChI InChI=1S/C31H35N5O3S/c1-3-36-28-7-5-4-6-25(28)26-16-22(8-10-29(26)36)33-31(38)19-35-14-12-34(13-15-35)18-23(37)20-39-24-9-11-30-27(17-24)32-21(2)40-30/h4-11,16-17,23,37H,3,12-15,18-20H2,1-2H3,(H,33,38)/t23-/m1/s1
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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)


BindingDB Entry DOI: 10.7270/Q2GH9HD4
More data for this
Ligand-Target Pair