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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Fatty acid desaturase 2' AND taxid = 10116   
Target
(Institution)
LigandTarget
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
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50258014
PNG
(CHEMBL494750 | N-(2-(2-(3,4-dichlorobenzylamino)-6...)
Show SMILES COc1ccc(cc1)-c1nc2cnc(NCc3ccc(Cl)c(Cl)c3)nc2n(CCNC(C)=O)c1=O
Show InChI InChI=1S/C24H22Cl2N6O3/c1-14(33)27-9-10-32-22-20(30-21(23(32)34)16-4-6-17(35-2)7-5-16)13-29-24(31-22)28-12-15-3-8-18(25)19(26)11-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,27,33)(H,28,29,31)
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n/an/a>30n/an/an/an/an/an/a



CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta6-desaturase


Citation and Details
More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50258197
PNG
(CHEMBL495191 | N-(2-(6-(3,4-dichlorobenzylamino)-2...)
Show SMILES COc1ccc(cc1)-c1nc2ccc(NCc3ccc(Cl)c(Cl)c3)nc2n(CCNC(C)=O)c1=O
Show InChI InChI=1S/C25H23Cl2N5O3/c1-15(33)28-11-12-32-24-21(30-23(25(32)34)17-4-6-18(35-2)7-5-17)9-10-22(31-24)29-14-16-3-8-19(26)20(27)13-16/h3-10,13H,11-12,14H2,1-2H3,(H,28,33)(H,29,31)
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CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta6-desaturase


Citation and Details
More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50257757
PNG
(3-(6-(3,4-dichlorobenzylamino)-2-(4-methoxyphenyl)...)
Show SMILES COc1ccc(cc1)-c1nc2ccc(NCc3ccc(Cl)c(Cl)c3)nc2n(CCC(N)=O)c1=O
Show InChI InChI=1S/C24H21Cl2N5O3/c1-34-16-5-3-15(4-6-16)22-24(33)31(11-10-20(27)32)23-19(29-22)8-9-21(30-23)28-13-14-2-7-17(25)18(26)12-14/h2-9,12H,10-11,13H2,1H3,(H2,27,32)(H,28,30)
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CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta6-desaturase


Citation and Details
More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50257758
PNG
(3-(2-(4-methoxyphenyl)-3-oxo-6-(3-(trifluoromethyl...)
Show SMILES COc1ccc(cc1)-c1nc2ccc(NCc3cccc(c3)C(F)(F)F)nc2n(CCC(N)=O)c1=O
Show InChI InChI=1S/C25H22F3N5O3/c1-36-18-7-5-16(6-8-18)22-24(35)33(12-11-20(29)34)23-19(31-22)9-10-21(32-23)30-14-15-3-2-4-17(13-15)25(26,27)28/h2-10,13H,11-12,14H2,1H3,(H2,29,34)(H,30,32)
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CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta6-desaturase


Citation and Details
More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50257808
PNG
(CHEMBL495001 | N-(2-(6-(3,4-dichlorobenzylamino)-3...)
Show SMILES CC(=O)NCCn1c2nc(NCc3ccc(Cl)c(Cl)c3)ccc2nc(-c2cccnc2)c1=O
Show InChI InChI=1S/C23H20Cl2N6O2/c1-14(32)27-9-10-31-22-19(29-21(23(31)33)16-3-2-8-26-13-16)6-7-20(30-22)28-12-15-4-5-17(24)18(25)11-15/h2-8,11,13H,9-10,12H2,1H3,(H,27,32)(H,28,30)
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CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta6-desaturase


Citation and Details
More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50257860
PNG
(CHEMBL495194 | N-(2-(7-(3,4-dichlorobenzylamino)-3...)
Show SMILES COc1ccc(cc1)-c1nc2cnc(NCc3ccc(Cl)c(Cl)c3)cc2n(CCNC(C)=O)c1=O
Show InChI InChI=1S/C25H23Cl2N5O3/c1-15(33)28-9-10-32-22-12-23(29-13-16-3-8-19(26)20(27)11-16)30-14-21(22)31-24(25(32)34)17-4-6-18(35-2)7-5-17/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,28,33)(H,29,30)
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CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta6-desaturase


Citation and Details
More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50257919
PNG
(CHEMBL493960 | N-(2-(7-(3,4-dichlorobenzylamino)-3...)
Show SMILES COc1ccc(cc1)-c1nc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2n(CCNC(C)=O)c1=O
Show InChI InChI=1S/C26H24Cl2N4O3/c1-16(33)29-11-12-32-24-14-19(30-15-17-3-9-21(27)22(28)13-17)6-10-23(24)31-25(26(32)34)18-4-7-20(35-2)8-5-18/h3-10,13-14,30H,11-12,15H2,1-2H3,(H,29,33)
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CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta6-desaturase


Citation and Details
More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50257967
PNG
(CHEMBL494748 | N-(2-(7-(4-chloro-3-(trifluoromethy...)
Show SMILES COc1ccc(cc1)-c1nc2ccc(NCc3ccc(Cl)c(c3)C(F)(F)F)cc2n(CCNC(C)=O)c1=O
Show InChI InChI=1S/C27H24ClF3N4O3/c1-16(36)32-11-12-35-24-14-19(33-15-17-3-9-22(28)21(13-17)27(29,30)31)6-10-23(24)34-25(26(35)37)18-4-7-20(38-2)8-5-18/h3-10,13-14,33H,11-12,15H2,1-2H3,(H,32,36)
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CV Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of rat microsomal Delta6-desaturase


Citation and Details
More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50298898
PNG
(2-hydroxy-N-(2-(3-methyl-2-oxo-7-(3-(trifluorometh...)
Show SMILES Cc1nc2ccc(NCc3cccc(c3)C(F)(F)F)cc2n(CCNC(=O)CO)c1=O
Show InChI InChI=1S/C21H21F3N4O3/c1-13-20(31)28(8-7-25-19(30)12-29)18-10-16(5-6-17(18)27-13)26-11-14-3-2-4-15(9-14)21(22,23)24/h2-6,9-10,26,29H,7-8,11-12H2,1H3,(H,25,30)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Gilead Sciences, Inc.

Curated by ChEMBL


Assay Description
Inhibition of stearoyl-CoA delta6 desaturase in rat microsome


Citation and Details
More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50393164
PNG
(CHEMBL2153599)
Show SMILES FC(F)(F)c1ccccc1OC1CCN(CC1)c1nnc(s1)-c1nnn[nH]1
Show InChI InChI=1S/C15H14F3N7OS/c16-15(17,18)10-3-1-2-4-11(10)26-9-5-7-25(8-6-9)14-22-21-13(27-14)12-19-23-24-20-12/h1-4,9H,5-8H2,(H,19,20,23,24)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat delta-6 desaturase activity expressed in human HEpG2 cells


Citation and Details
More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50393165
PNG
(CHEMBL2153600)
Show SMILES Fc1ccc(Br)c(OC2CCN(CC2)c2nnc(s2)-c2nnn[nH]2)c1
Show InChI InChI=1S/C14H13BrFN7OS/c15-10-2-1-8(16)7-11(10)24-9-3-5-23(6-4-9)14-20-19-13(25-14)12-17-21-22-18-12/h1-2,7,9H,3-6H2,(H,17,18,21,22)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat delta-6 desaturase activity expressed in human HEpG2 cells


Citation and Details
More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50393166
PNG
(CHEMBL2153601)
Show SMILES OC(=O)Cn1nnc(n1)-c1nnc(s1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C16H15BrFN7O3S/c17-11-2-1-9(18)7-12(11)28-10-3-5-24(6-4-10)16-21-20-15(29-16)14-19-23-25(22-14)8-13(26)27/h1-2,7,10H,3-6,8H2,(H,26,27)
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n/an/a>1.00E+8n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat delta-6 desaturase activity expressed in human HEpG2 cells


Citation and Details
More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50305768
PNG
(2-methyl-5-(6-(4-(2-(trifluoromethyl)phenoxy)piper...)
Show SMILES Cc1nnc(s1)-c1ccc(nn1)N1CCC(CC1)Oc1ccccc1C(F)(F)F
Show InChI InChI=1S/C19H18F3N5OS/c1-12-23-26-18(29-12)15-6-7-17(25-24-15)27-10-8-13(9-11-27)28-16-5-3-2-4-14(16)19(20,21)22/h2-7,13H,8-11H2,1H3
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat delta-6 desaturase activity expressed in human HEpG2 cells


Citation and Details
More data for this
Ligand-Target Pair
Fatty acid desaturase 2


(Rattus norvegicus)
BDBM50362592
PNG
(CHEMBL1938870)
Show SMILES OC(=O)Cn1nnc(n1)-c1cc(no1)N1CCC(CC1)Oc1cc(F)ccc1Br
Show InChI InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of rat delta-6 desaturase activity expressed in human HEpG2 cells


Citation and Details
More data for this
Ligand-Target Pair