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PubMed code 21974949

Compile data set for download or QSAR
Found 57 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
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356075
PNG
(CHEMBL1911818)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccc2OCCOc2c1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C30H30ClF3N4O6/c1-37-9-11-38(12-10-37)29(40)23(18-41-17-19-4-6-25-26(15-19)43-14-13-42-25)36-27(39)21-3-2-8-35-28(21)44-24-7-5-20(16-22(24)31)30(32,33)34/h2-8,15-16,23H,9-14,17-18H2,1H3,(H,36,39)/t23-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356075
PNG
(CHEMBL1911818)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccc2OCCOc2c1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C30H30ClF3N4O6/c1-37-9-11-38(12-10-37)29(40)23(18-41-17-19-4-6-25-26(15-19)43-14-13-42-25)36-27(39)21-3-2-8-35-28(21)44-24-7-5-20(16-22(24)31)30(32,33)34/h2-8,15-16,23H,9-14,17-18H2,1H3,(H,36,39)/t23-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356076
PNG
(CHEMBL1911817)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C28H28ClF3N4O4/c1-35-12-14-36(15-13-35)27(38)23(18-39-17-19-6-3-2-4-7-19)34-25(37)21-8-5-11-33-26(21)40-24-10-9-20(16-22(24)29)28(30,31)32/h2-11,16,23H,12-15,17-18H2,1H3,(H,34,37)/t23-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356091
PNG
(CHEMBL1911679)
Show SMILES CCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356078
PNG
(CHEMBL1911815)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C27H28Cl2N4O4/c1-32-12-14-33(15-13-32)27(35)23(18-36-17-19-6-3-2-4-7-19)31-25(34)21-8-5-11-30-26(21)37-24-10-9-20(28)16-22(24)29/h2-11,16,23H,12-15,17-18H2,1H3,(H,31,34)/t23-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356090
PNG
(CHEMBL1911678)
Show SMILES CCCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C24H38N2O4/c1-2-3-4-5-6-7-10-23(27)25-20(18-26-13-8-9-14-26)24(28)19-11-12-21-22(17-19)30-16-15-29-21/h11-12,17,20,24,28H,2-10,13-16,18H2,1H3,(H,25,27)/t20-,24+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356076
PNG
(CHEMBL1911817)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C28H28ClF3N4O4/c1-35-12-14-36(15-13-35)27(38)23(18-39-17-19-6-3-2-4-7-19)34-25(37)21-8-5-11-33-26(21)40-24-10-9-20(16-22(24)29)28(30,31)32/h2-11,16,23H,12-15,17-18H2,1H3,(H,34,37)/t23-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356077
PNG
(CHEMBL1911816)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(Cl)cc1C
Show InChI InChI=1S/C28H31ClN4O4/c1-20-17-22(29)10-11-25(20)37-27-23(9-6-12-30-27)26(34)31-24(19-36-18-21-7-4-3-5-8-21)28(35)33-15-13-32(2)14-16-33/h3-12,17,24H,13-16,18-19H2,1-2H3,(H,31,34)/t24-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356079
PNG
(CHEMBL1911814)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cc(F)cnc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C27H27Cl2FN4O4/c1-33-9-11-34(12-10-33)27(36)23(17-37-16-18-5-3-2-4-6-18)32-25(35)21-14-20(30)15-31-26(21)38-24-8-7-19(28)13-22(24)29/h2-8,13-15,23H,9-12,16-17H2,1H3,(H,32,35)/t23-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356094
PNG
(CHEMBL1911829)
Show SMILES FC(F)(F)c1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@@H]2CN3CCC2CC3)c(Cl)c1
Show InChI InChI=1S/C30H30ClF3N4O4/c31-23-15-21(30(32,33)34)8-9-26(23)42-29-22(7-4-12-35-29)27(39)37-25(18-41-17-19-5-2-1-3-6-19)28(40)36-24-16-38-13-10-20(24)11-14-38/h1-9,12,15,20,24-25H,10-11,13-14,16-18H2,(H,36,40)(H,37,39)/t24-,25-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356094
PNG
(CHEMBL1911829)
Show SMILES FC(F)(F)c1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@@H]2CN3CCC2CC3)c(Cl)c1
Show InChI InChI=1S/C30H30ClF3N4O4/c31-23-15-21(30(32,33)34)8-9-26(23)42-29-22(7-4-12-35-29)27(39)37-25(18-41-17-19-5-2-1-3-6-19)28(40)36-24-16-38-13-10-20(24)11-14-38/h1-9,12,15,20,24-25H,10-11,13-14,16-18H2,(H,36,40)(H,37,39)/t24-,25-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356066
PNG
(CHEMBL1911827)
Show SMILES CN[C@@H]1CCN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C28H28ClF3N4O4/c1-33-20-11-13-36(15-20)27(38)23(17-39-16-18-6-3-2-4-7-18)35-25(37)21-8-5-12-34-26(21)40-24-10-9-19(14-22(24)29)28(30,31)32/h2-10,12,14,20,23,33H,11,13,15-17H2,1H3,(H,35,37)/t20-,23-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356074
PNG
(CHEMBL1911819)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C28H27ClF4N4O4/c1-36-11-13-37(14-12-36)27(39)23(17-40-16-18-4-7-20(30)8-5-18)35-25(38)21-3-2-10-34-26(21)41-24-9-6-19(15-22(24)29)28(31,32)33/h2-10,15,23H,11-14,16-17H2,1H3,(H,35,38)/t23-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356095
PNG
(CHEMBL1911830)
Show SMILES FC(F)(F)c1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@H]2CN3CCC2CC3)c(Cl)c1
Show InChI InChI=1S/C30H30ClF3N4O4/c31-23-15-21(30(32,33)34)8-9-26(23)42-29-22(7-4-12-35-29)27(39)37-25(18-41-17-19-5-2-1-3-6-19)28(40)36-24-16-38-13-10-20(24)11-14-38/h1-9,12,15,20,24-25H,10-11,13-14,16-18H2,(H,36,40)(H,37,39)/t24-,25+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356090
PNG
(CHEMBL1911678)
Show SMILES CCCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C24H38N2O4/c1-2-3-4-5-6-7-10-23(27)25-20(18-26-13-8-9-14-26)24(28)19-11-12-21-22(17-19)30-16-15-29-21/h11-12,17,20,24,28H,2-10,13-16,18H2,1H3,(H,25,27)/t20-,24+/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356067
PNG
(CHEMBL1911826)
Show SMILES CN(C)[C@@H]1CCN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C29H30ClF3N4O4/c1-36(2)21-12-14-37(16-21)28(39)24(18-40-17-19-7-4-3-5-8-19)35-26(38)22-9-6-13-34-27(22)41-25-11-10-20(15-23(25)30)29(31,32)33/h3-11,13,15,21,24H,12,14,16-18H2,1-2H3,(H,35,38)/t21-,24-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356095
PNG
(CHEMBL1911830)
Show SMILES FC(F)(F)c1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@H]2CN3CCC2CC3)c(Cl)c1
Show InChI InChI=1S/C30H30ClF3N4O4/c31-23-15-21(30(32,33)34)8-9-26(23)42-29-22(7-4-12-35-29)27(39)37-25(18-41-17-19-5-2-1-3-6-19)28(40)36-24-16-38-13-10-20(24)11-14-38/h1-9,12,15,20,24-25H,10-11,13-14,16-18H2,(H,36,40)(H,37,39)/t24-,25+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356074
PNG
(CHEMBL1911819)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C28H27ClF4N4O4/c1-36-11-13-37(14-12-36)27(39)23(17-40-16-18-4-7-20(30)8-5-18)35-25(38)21-3-2-10-34-26(21)41-24-9-6-19(15-22(24)29)28(31,32)33/h2-10,15,23H,11-14,16-17H2,1H3,(H,35,38)/t23-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356091
PNG
(CHEMBL1911679)
Show SMILES CCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23+/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356066
PNG
(CHEMBL1911827)
Show SMILES CN[C@@H]1CCN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C28H28ClF3N4O4/c1-33-20-11-13-36(15-20)27(38)23(17-39-16-18-6-3-2-4-7-18)35-25(37)21-8-5-12-34-26(21)40-24-10-9-19(14-22(24)29)28(30,31)32/h2-10,12,14,20,23,33H,11,13,15-17H2,1H3,(H,35,37)/t20-,23-/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356073
PNG
(CHEMBL1911820)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1cnc(C)o1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C26H27ClF3N5O5/c1-16-32-13-18(39-16)14-38-15-21(25(37)35-10-8-34(2)9-11-35)33-23(36)19-4-3-7-31-24(19)40-22-6-5-17(12-20(22)27)26(28,29)30/h3-7,12-13,21H,8-11,14-15H2,1-2H3,(H,33,36)/t21-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356092
PNG
(CHEMBL1911680)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C27H29ClN4O4/c1-31-14-16-32(17-15-31)27(34)24(19-35-18-20-6-3-2-4-7-20)30-25(33)23-8-5-13-29-26(23)36-22-11-9-21(28)10-12-22/h2-13,24H,14-19H2,1H3,(H,30,33)/t24-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356068
PNG
(CHEMBL1911825)
Show SMILES CN(C)C1CN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C28H28ClF3N4O4/c1-35(2)20-14-36(15-20)27(38)23(17-39-16-18-7-4-3-5-8-18)34-25(37)21-9-6-12-33-26(21)40-24-11-10-19(13-22(24)29)28(30,31)32/h3-13,20,23H,14-17H2,1-2H3,(H,34,37)/t23-/m1/s1
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n/an/a 40n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356069
PNG
(CHEMBL1911824)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCC1(C)CC1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C26H30ClF3N4O4/c1-25(7-8-25)16-37-15-20(24(36)34-12-10-33(2)11-13-34)32-22(35)18-4-3-9-31-23(18)38-21-6-5-17(14-19(21)27)26(28,29)30/h3-6,9,14,20H,7-8,10-13,15-16H2,1-2H3,(H,32,35)/t20-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356071
PNG
(CHEMBL1911822)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccnc(Cl)c1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C27H26Cl2F3N5O4/c1-36-9-11-37(12-10-36)26(39)21(16-40-15-17-6-8-33-23(29)13-17)35-24(38)19-3-2-7-34-25(19)41-22-5-4-18(14-20(22)28)27(30,31)32/h2-8,13-14,21H,9-12,15-16H2,1H3,(H,35,38)/t21-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356073
PNG
(CHEMBL1911820)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1cnc(C)o1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C26H27ClF3N5O5/c1-16-32-13-18(39-16)14-38-15-21(25(37)35-10-8-34(2)9-11-35)33-23(36)19-4-3-7-31-24(19)40-22-6-5-17(12-20(22)27)26(28,29)30/h3-7,12-13,21H,8-11,14-15H2,1-2H3,(H,33,36)/t21-/m1/s1
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n/an/a 50n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356089
PNG
(CHEMBL1911682)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(C)cc1
Show InChI InChI=1S/C28H32N4O4/c1-21-10-12-23(13-11-21)36-27-24(9-6-14-29-27)26(33)30-25(20-35-19-22-7-4-3-5-8-22)28(34)32-17-15-31(2)16-18-32/h3-14,25H,15-20H2,1-2H3,(H,30,33)/t25-/m1/s1
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n/an/a 53n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356065
PNG
(CHEMBL1911828)
Show SMILES CN[C@H]1CCN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C28H28ClF3N4O4/c1-33-20-11-13-36(15-20)27(38)23(17-39-16-18-6-3-2-4-7-18)35-25(37)21-8-5-12-34-26(21)40-24-10-9-19(14-22(24)29)28(30,31)32/h2-10,12,14,20,23,33H,11,13,15-17H2,1H3,(H,35,37)/t20-,23+/m0/s1
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n/an/a 65n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356082
PNG
(CHEMBL1911811)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1ccc(C)nc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C28H31ClN4O4/c1-20-8-13-24(27(30-20)37-23-11-9-22(29)10-12-23)26(34)31-25(19-36-18-21-6-4-3-5-7-21)28(35)33-16-14-32(2)15-17-33/h3-13,25H,14-19H2,1-2H3,(H,31,34)/t25-/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50299749
PNG
((2R,3R,4R,5S)-1-[5-(Adamantan-1-ylmethoxy)-pentyl]...)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19+,20-,21-,22?/m1/s1
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n/an/a 90n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356081
PNG
(CHEMBL1911812)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cc(Br)cnc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C27H28BrClN4O4/c1-32-11-13-33(14-12-32)27(35)24(18-36-17-19-5-3-2-4-6-19)31-25(34)23-15-20(28)16-30-26(23)37-22-9-7-21(29)8-10-22/h2-10,15-16,24H,11-14,17-18H2,1H3,(H,31,34)/t24-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356070
PNG
(CHEMBL1911823)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCC(C)(C)C)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C26H32ClF3N4O4/c1-25(2,3)16-37-15-20(24(36)34-12-10-33(4)11-13-34)32-22(35)18-6-5-9-31-23(18)38-21-8-7-17(14-19(21)27)26(28,29)30/h5-9,14,20H,10-13,15-16H2,1-4H3,(H,32,35)/t20-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356080
PNG
(CHEMBL1911813)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cc(F)cnc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C27H28ClFN4O4/c1-32-11-13-33(14-12-32)27(35)24(18-36-17-19-5-3-2-4-6-19)31-25(34)23-15-21(29)16-30-26(23)37-22-9-7-20(28)8-10-22/h2-10,15-16,24H,11-14,17-18H2,1H3,(H,31,34)/t24-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356086
PNG
(CHEMBL1911685)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(F)cc1F
Show InChI InChI=1S/C27H28F2N4O4/c1-32-12-14-33(15-13-32)27(35)23(18-36-17-19-6-3-2-4-7-19)31-25(34)21-8-5-11-30-26(21)37-24-10-9-20(28)16-22(24)29/h2-11,16,23H,12-15,17-18H2,1H3,(H,31,34)/t23-/m1/s1
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n/an/a 230n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356072
PNG
(CHEMBL1911821)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccncc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C27H27ClF3N5O4/c1-35-11-13-36(14-12-35)26(38)22(17-39-16-18-6-9-32-10-7-18)34-24(37)20-3-2-8-33-25(20)40-23-5-4-19(15-21(23)28)27(29,30)31/h2-10,15,22H,11-14,16-17H2,1H3,(H,34,37)/t22-/m1/s1
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n/an/a 275n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356087
PNG
(CHEMBL1911684)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(F)cc1
Show InChI InChI=1S/C27H29FN4O4/c1-31-14-16-32(17-15-31)27(34)24(19-35-18-20-6-3-2-4-7-20)30-25(33)23-8-5-13-29-26(23)36-22-11-9-21(28)10-12-22/h2-13,24H,14-19H2,1H3,(H,30,33)/t24-/m1/s1
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n/an/a 300n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356085
PNG
(CHEMBL1911686)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1c(Cl)cccc1Cl
Show InChI InChI=1S/C27H28Cl2N4O4/c1-32-13-15-33(16-14-32)27(35)23(18-36-17-19-7-3-2-4-8-19)31-25(34)20-9-6-12-30-26(20)37-24-21(28)10-5-11-22(24)29/h2-12,23H,13-18H2,1H3,(H,31,34)/t23-/m1/s1
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n/an/a 340n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356084
PNG
(CHEMBL1911809)
Show SMILES CN(C)c1cccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N2CCN(C)CC2)c1
Show InChI InChI=1S/C29H35N5O4/c1-32(2)23-11-7-12-24(19-23)38-28-25(13-8-14-30-28)27(35)31-26(21-37-20-22-9-5-4-6-10-22)29(36)34-17-15-33(3)16-18-34/h4-14,19,26H,15-18,20-21H2,1-3H3,(H,31,35)/t26-/m1/s1
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n/an/a 1.08E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356083
PNG
(CHEMBL1911810)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(C)c(C)c1
Show InChI InChI=1S/C29H34N4O4/c1-21-11-12-24(18-22(21)2)37-28-25(10-7-13-30-28)27(34)31-26(20-36-19-23-8-5-4-6-9-23)29(35)33-16-14-32(3)15-17-33/h4-13,18,26H,14-17,19-20H2,1-3H3,(H,31,34)/t26-/m1/s1
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n/an/a 1.08E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356088
PNG
(CHEMBL1911683)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccccc1
Show InChI InChI=1S/C27H30N4O4/c1-30-15-17-31(18-16-30)27(33)24(20-34-19-21-9-4-2-5-10-21)29-25(32)23-13-8-14-28-26(23)35-22-11-6-3-7-12-22/h2-14,24H,15-20H2,1H3,(H,29,32)/t24-/m1/s1
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n/an/a 1.15E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356072
PNG
(CHEMBL1911821)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccncc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C27H27ClF3N5O4/c1-35-11-13-36(14-12-35)26(38)22(17-39-16-18-6-9-32-10-7-18)34-24(37)20-3-2-8-33-25(20)40-23-5-4-19(15-21(23)28)27(29,30)31/h2-10,15,22H,11-14,16-17H2,1H3,(H,34,37)/t22-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50356093
PNG
(CHEMBL1911681)
Show SMILES CN1CCN(CC1)C(=O)[C@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(Cl)cc1
Show InChI InChI=1S/C27H29ClN4O4/c1-31-14-16-32(17-15-31)27(34)24(19-35-18-20-6-3-2-4-7-20)30-25(33)23-8-5-13-29-26(23)36-22-11-9-21(28)10-12-22/h2-13,24H,14-19H2,1H3,(H,30,33)/t24-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356075
PNG
(CHEMBL1911818)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccc2OCCOc2c1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C30H30ClF3N4O6/c1-37-9-11-38(12-10-37)29(40)23(18-41-17-19-4-6-25-26(15-19)43-14-13-42-25)36-27(39)21-3-2-8-35-28(21)44-24-7-5-20(16-22(24)31)30(32,33)34/h2-8,15-16,23H,9-14,17-18H2,1H3,(H,36,39)/t23-/m1/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356068
PNG
(CHEMBL1911825)
Show SMILES CN(C)C1CN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C28H28ClF3N4O4/c1-35(2)20-14-36(15-20)27(38)23(17-39-16-18-7-4-3-5-8-18)34-25(37)21-9-6-12-33-26(21)40-24-11-10-19(13-22(24)29)28(30,31)32/h3-13,20,23H,14-17H2,1-2H3,(H,34,37)/t23-/m1/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356074
PNG
(CHEMBL1911819)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C28H27ClF4N4O4/c1-36-11-13-37(14-12-36)27(39)23(17-40-16-18-4-7-20(30)8-5-18)35-25(38)21-3-2-10-34-26(21)41-24-9-6-19(15-22(24)29)28(31,32)33/h2-10,15,23H,11-14,16-17H2,1H3,(H,35,38)/t23-/m1/s1
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n/an/a 6.30E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356067
PNG
(CHEMBL1911826)
Show SMILES CN(C)[C@@H]1CCN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C29H30ClF3N4O4/c1-36(2)21-12-14-37(16-21)28(39)24(18-40-17-19-7-4-3-5-8-19)35-26(38)22-9-6-13-34-27(22)41-25-11-10-20(15-23(25)30)29(31,32)33/h3-11,13,15,21,24H,12,14,16-18H2,1-2H3,(H,35,38)/t21-,24-/m1/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356065
PNG
(CHEMBL1911828)
Show SMILES CN[C@H]1CCN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C28H28ClF3N4O4/c1-33-20-11-13-36(15-20)27(38)23(17-39-16-18-6-3-2-4-7-18)35-25(37)21-8-5-12-34-26(21)40-24-10-9-19(14-22(24)29)28(30,31)32/h2-10,12,14,20,23,33H,11,13,15-17H2,1H3,(H,35,37)/t20-,23+/m0/s1
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n/an/a 9.00E+3n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356071
PNG
(CHEMBL1911822)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccnc(Cl)c1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C27H26Cl2F3N5O4/c1-36-9-11-37(12-10-36)26(39)21(16-40-15-17-6-8-33-23(29)13-17)35-24(38)19-3-2-7-34-25(19)41-22-5-4-18(14-20(22)28)27(30,31)32/h2-8,13-14,21H,9-12,15-16H2,1H3,(H,35,38)/t21-/m1/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356066
PNG
(CHEMBL1911827)
Show SMILES CN[C@@H]1CCN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C28H28ClF3N4O4/c1-33-20-11-13-36(15-20)27(38)23(17-39-16-18-6-3-2-4-7-18)35-25(37)21-8-5-12-34-26(21)40-24-10-9-19(14-22(24)29)28(30,31)32/h2-10,12,14,20,23,33H,11,13,15-17H2,1H3,(H,35,37)/t20-,23-/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356070
PNG
(CHEMBL1911823)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCC(C)(C)C)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C26H32ClF3N4O4/c1-25(2,3)16-37-15-20(24(36)34-12-10-33(4)11-13-34)32-22(35)18-6-5-9-31-23(18)38-21-8-7-17(14-19(21)27)26(28,29)30/h5-9,14,20H,10-13,15-16H2,1-4H3,(H,32,35)/t20-/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356076
PNG
(CHEMBL1911817)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C28H28ClF3N4O4/c1-35-12-14-36(15-13-35)27(38)23(18-39-17-19-6-3-2-4-7-19)34-25(37)21-8-5-11-33-26(21)40-24-10-9-20(16-22(24)29)28(30,31)32/h2-11,16,23H,12-15,17-18H2,1H3,(H,34,37)/t23-/m1/s1
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n/an/a 1.35E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM50299749
PNG
((2R,3R,4R,5S)-1-[5-(Adamantan-1-ylmethoxy)-pentyl]...)
Show SMILES OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H39NO5/c24-13-18-20(26)21(27)19(25)12-23(18)4-2-1-3-5-28-14-22-9-15-6-16(10-22)8-17(7-15)11-22/h15-21,24-27H,1-14H2/t15?,16?,17?,18-,19+,20-,21-,22?/m1/s1
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n/an/a 1.65E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS activity in human A549 cells assessed as amount of GM1 on the cell membrane after 72 hrs by FL-CTB-based fluorescent microscopy


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356094
PNG
(CHEMBL1911829)
Show SMILES FC(F)(F)c1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@@H]2CN3CCC2CC3)c(Cl)c1
Show InChI InChI=1S/C30H30ClF3N4O4/c31-23-15-21(30(32,33)34)8-9-26(23)42-29-22(7-4-12-35-29)27(39)37-25(18-41-17-19-5-2-1-3-6-19)28(40)36-24-16-38-13-10-20(24)11-14-38/h1-9,12,15,20,24-25H,10-11,13-14,16-18H2,(H,36,40)(H,37,39)/t24-,25-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356095
PNG
(CHEMBL1911830)
Show SMILES FC(F)(F)c1ccc(Oc2ncccc2C(=O)N[C@H](COCc2ccccc2)C(=O)N[C@H]2CN3CCC2CC3)c(Cl)c1
Show InChI InChI=1S/C30H30ClF3N4O4/c31-23-15-21(30(32,33)34)8-9-26(23)42-29-22(7-4-12-35-29)27(39)37-25(18-41-17-19-5-2-1-3-6-19)28(40)36-24-16-38-13-10-20(24)11-14-38/h1-9,12,15,20,24-25H,10-11,13-14,16-18H2,(H,36,40)(H,37,39)/t24-,25+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356069
PNG
(CHEMBL1911824)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCC1(C)CC1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C26H30ClF3N4O4/c1-25(7-8-25)16-37-15-20(24(36)34-12-10-33(2)11-13-34)32-22(35)18-4-3-9-31-23(18)38-21-6-5-17(14-19(21)27)26(28,29)30/h3-6,9,14,20H,7-8,10-13,15-16H2,1-2H3,(H,32,35)/t20-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50356073
PNG
(CHEMBL1911820)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1cnc(C)o1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F
Show InChI InChI=1S/C26H27ClF3N5O5/c1-16-32-13-18(39-16)14-38-15-21(25(37)35-10-8-34(2)9-11-35)33-23(36)19-4-3-7-31-24(19)40-22-6-5-17(12-20(22)27)26(28,29)30/h3-7,12-13,21H,8-11,14-15H2,1-2H3,(H,33,36)/t21-/m1/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as inhibition of oxidatative metabolism of testosterone after 45 mins by MS analysis in the p...


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens)
BDBM18355
PNG
((2R,3R,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-...)
Show SMILES CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C10H21NO4/c1-2-3-4-11-5-8(13)10(15)9(14)7(11)6-12/h7-10,12-15H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP-glucose consumed during enzyme-catalyzed reaction


Bioorg Med Chem Lett 21: 6773-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.037
BindingDB Entry DOI: 10.7270/Q2833SG2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%