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PubMed code 21873051

Compile data set for download or QSAR
Found 31 hits of Enzyme Inhibition Constant Data   
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
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354699
PNG
(CHEMBL1834184)
Show SMILES CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1
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n/an/a 79n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354697
PNG
(CHEMBL1834182)
Show SMILES CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C23H26N4O2/c1-3-21(28)24-17-11-8-16(14-17)23(29)27(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)26-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,28)(H,25,26)/t16-,17+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354707
PNG
(CHEMBL1834192)
Show SMILES CN(C(=O)[C@@H]1CC[C@@H](C1)NC(C)=O)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C22H23N3O3/c1-14(26)23-17-10-7-16(13-17)22(27)25(2)18-11-8-15(9-12-18)21-24-19-5-3-4-6-20(19)28-21/h3-6,8-9,11-12,16-17H,7,10,13H2,1-2H3,(H,23,26)/t16-,17+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354709
PNG
(CHEMBL1834194)
Show SMILES CN(C(=O)[C@@H]1CC[C@@H](C1)NC(=O)C(F)F)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C22H21F2N3O3/c1-27(22(29)14-6-9-15(12-14)25-20(28)19(23)24)16-10-7-13(8-11-16)21-26-17-4-2-3-5-18(17)30-21/h2-5,7-8,10-11,14-15,19H,6,9,12H2,1H3,(H,25,28)/t14-,15+/m1/s1
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n/an/a 270n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354712
PNG
(CHEMBL1834197)
Show SMILES CN(C)C(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C23H26N4O3/c1-26(2)23(29)24-17-11-8-16(14-17)22(28)27(3)18-12-9-15(10-13-18)21-25-19-6-4-5-7-20(19)30-21/h4-7,9-10,12-13,16-17H,8,11,14H2,1-3H3,(H,24,29)/t16-,17+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354700
PNG
(CHEMBL1834185)
Show SMILES CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1cn2ccccc2n1 |r|
Show InChI InChI=1S/C23H26N4O2/c1-3-22(28)24-18-10-7-17(14-18)23(29)26(2)19-11-8-16(9-12-19)20-15-27-13-5-4-6-21(27)25-20/h4-6,8-9,11-13,15,17-18H,3,7,10,14H2,1-2H3,(H,24,28)/t17-,18+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354692
PNG
(CHEMBL1834179)
Show SMILES CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H26N2O2/c1-3-21(25)23-19-12-9-18(15-19)22(26)24(2)20-13-10-17(11-14-20)16-7-5-4-6-8-16/h4-8,10-11,13-14,18-19H,3,9,12,15H2,1-2H3,(H,23,25)/t18-,19+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354698
PNG
(CHEMBL1834183)
Show SMILES CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2n1C |r|
Show InChI InChI=1S/C24H28N4O2/c1-4-22(29)25-18-12-9-17(15-18)24(30)27(2)19-13-10-16(11-14-19)23-26-20-7-5-6-8-21(20)28(23)3/h5-8,10-11,13-14,17-18H,4,9,12,15H2,1-3H3,(H,25,29)/t17-,18+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354703
PNG
(CHEMBL1834188)
Show SMILES CCNC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C23H27N5O2/c1-3-24-23(30)25-17-11-8-16(14-17)22(29)28(2)18-12-9-15(10-13-18)21-26-19-6-4-5-7-20(19)27-21/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,26,27)(H2,24,25,30)/t16-,17+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354693
PNG
(CHEMBL1834045)
Show SMILES CC(C)C(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C23H28N2O2/c1-16(2)22(26)24-20-12-9-19(15-20)23(27)25(3)21-13-10-18(11-14-21)17-7-5-4-6-8-17/h4-8,10-11,13-14,16,19-20H,9,12,15H2,1-3H3,(H,24,26)/t19-,20+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354708
PNG
(CHEMBL1834193)
Show SMILES CCCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C24H27N3O3/c1-3-6-22(28)25-18-12-9-17(15-18)24(29)27(2)19-13-10-16(11-14-19)23-26-20-7-4-5-8-21(20)30-23/h4-5,7-8,10-11,13-14,17-18H,3,6,9,12,15H2,1-2H3,(H,25,28)/t17-,18+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354691
PNG
(CHEMBL1834044)
Show SMILES CN(C(=O)[C@@H]1CC[C@@H](C1)NC(C)=O)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C21H24N2O2/c1-15(24)22-19-11-8-18(14-19)21(25)23(2)20-12-9-17(10-13-20)16-6-4-3-5-7-16/h3-7,9-10,12-13,18-19H,8,11,14H2,1-2H3,(H,22,24)/t18-,19+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354711
PNG
(CHEMBL1834196)
Show SMILES CCNC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C23H26N4O3/c1-3-24-23(29)25-17-11-8-16(14-17)22(28)27(2)18-12-9-15(10-13-18)21-26-19-6-4-5-7-20(19)30-21/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H2,24,25,29)/t16-,17+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354713
PNG
(CHEMBL1834198)
Show SMILES CN(C)CCCCCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C28H36N4O3/c1-31(2)18-8-4-5-11-26(33)29-22-15-12-21(19-22)28(34)32(3)23-16-13-20(14-17-23)27-30-24-9-6-7-10-25(24)35-27/h6-7,9-10,13-14,16-17,21-22H,4-5,8,11-12,15,18-19H2,1-3H3,(H,29,33)/t21-,22+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Mus musculus)		BDBM50354699
PNG
(CHEMBL1834184)
Show SMILES CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of FAS in mouse N42 cells assessed as [14C]-acetate incorporation after 4 hrs by scintillation counting

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354704
PNG
(CHEMBL1834189)
Show SMILES CN(C)CCCCCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C28H37N5O2/c1-32(2)18-8-4-5-11-26(34)29-22-15-12-21(19-22)28(35)33(3)23-16-13-20(14-17-23)27-30-24-9-6-7-10-25(24)31-27/h6-7,9-10,13-14,16-17,21-22H,4-5,8,11-12,15,18-19H2,1-3H3,(H,29,34)(H,30,31)/t21-,22+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354710
PNG
(CHEMBL1834195)
Show SMILES COCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C23H25N3O4/c1-26(23(28)16-7-10-17(13-16)24-21(27)14-29-2)18-11-8-15(9-12-18)22-25-19-5-3-4-6-20(19)30-22/h3-6,8-9,11-12,16-17H,7,10,13-14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1
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Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354701
PNG
(CHEMBL1834186)
Show SMILES CN(C(=O)[C@@H]1CC[C@@H](C1)NC(C)=O)c1ccc(cc1)-c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C22H24N4O2/c1-14(27)23-17-10-7-16(13-17)22(28)26(2)18-11-8-15(9-12-18)21-24-19-5-3-4-6-20(19)25-21/h3-6,8-9,11-12,16-17H,7,10,13H2,1-2H3,(H,23,27)(H,24,25)/t16-,17+/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354705
PNG
(CHEMBL1834190)
Show SMILES CCNC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2n1C |r|
Show InChI InChI=1S/C24H29N5O2/c1-4-25-24(31)26-18-12-9-17(15-18)23(30)28(2)19-13-10-16(11-14-19)22-27-20-7-5-6-8-21(20)29(22)3/h5-8,10-11,13-14,17-18H,4,9,12,15H2,1-3H3,(H2,25,26,31)/t17-,18+/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354694
PNG
(CHEMBL1834178)
Show SMILES CCNC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H27N3O2/c1-3-23-22(27)24-19-12-9-18(15-19)21(26)25(2)20-13-10-17(11-14-20)16-7-5-4-6-8-16/h4-8,10-11,13-14,18-19H,3,9,12,15H2,1-2H3,(H2,23,24,27)/t18-,19+/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354702
PNG
(CHEMBL1834187)
Show SMILES CC(C)C(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2[nH]1 |r|
Show InChI InChI=1S/C24H28N4O2/c1-15(2)23(29)25-18-11-8-17(14-18)24(30)28(3)19-12-9-16(10-13-19)22-26-20-6-4-5-7-21(20)27-22/h4-7,9-10,12-13,15,17-18H,8,11,14H2,1-3H3,(H,25,29)(H,26,27)/t17-,18+/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354695
PNG
(CHEMBL1834180)
Show SMILES CN(C)CCCCCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C27H37N3O2/c1-29(2)19-9-5-8-12-26(31)28-24-16-13-23(20-24)27(32)30(3)25-17-14-22(15-18-25)21-10-6-4-7-11-21/h4,6-7,10-11,14-15,17-18,23-24H,5,8-9,12-13,16,19-20H2,1-3H3,(H,28,31)/t23-,24+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354706
PNG
(CHEMBL1834191)
Show SMILES CN(C)CCCCCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2n1C |r|
Show InChI InChI=1S/C29H39N5O2/c1-32(2)19-9-5-6-12-27(35)30-23-16-13-22(20-23)29(36)33(3)24-17-14-21(15-18-24)28-31-25-10-7-8-11-26(25)34(28)4/h7-8,10-11,14-15,17-18,22-23H,5-6,9,12-13,16,19-20H2,1-4H3,(H,30,35)/t22-,23+/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354714
PNG
(CHEMBL1834199)
Show SMILES CCC(=O)N[C@@H]1CC[C@@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m0/s1
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n/an/a>3.00E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50009248
PNG
((2R,3S)-3-((4E,7E)-Nona-4,7-dienoyl)-oxirane-2-car...)
Show SMILES C\C=C\C\C=C\CCC(=O)[C@H]1O[C@H]1C(N)=O |r|
Show InChI InChI=1S/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1
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n/an/a 5.80E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50354699
PNG
(CHEMBL1834184)
Show SMILES CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Fatty acid synthase


(Homo sapiens (Human))		BDBM50354696
PNG
(CHEMBL1834181)
Show SMILES CN(C(=O)[C@H]1CC[C@H](C1)NC(C)=O)c1ccc(cc1)-c1ccccc1 |r|
Show InChI InChI=1S/C21H24N2O2/c1-15(24)22-19-11-8-18(14-19)21(25)23(2)20-12-9-17(10-13-20)16-6-4-3-5-7-16/h3-7,9-10,12-13,18-19H,8,11,14H2,1-2H3,(H,22,24)/t18-,19+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human FAS assessed as synthesis of long chain fatty acids from malonyl CoA after 60 mins by fluorescence assay

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50354699
PNG
(CHEMBL1834184)
Show SMILES CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50354699
PNG
(CHEMBL1834184)
Show SMILES CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50354699
PNG
(CHEMBL1834184)
Show SMILES CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50354699
PNG
(CHEMBL1834184)
Show SMILES CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)c1ccc(cc1)-c1nc2ccccc2o1 |r|
Show InChI InChI=1S/C23H25N3O3/c1-3-21(27)24-17-11-8-16(14-17)23(28)26(2)18-12-9-15(10-13-18)22-25-19-6-4-5-7-20(19)29-22/h4-7,9-10,12-13,16-17H,3,8,11,14H2,1-2H3,(H,24,27)/t16-,17+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharma GmbH& Co. KG

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

Bioorg Med Chem Lett 21: 5924-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.083
BindingDB Entry DOI: 10.7270/Q2MS3T5F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%