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Compile Data Set for Download or QSAR

Found 257 hits with Last Name = 'larson' and Initial = 'c'   
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
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50376852
PNG
(CHEMBL259820 | LGD-5552)
Show SMILES COc1c(O)ccc2O\C(=C/c3cccc(C)c3F)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:29|
Show InChI InChI=1S/C28H26FNO3/c1-15-7-6-8-17(26(15)29)13-22-24-18(25-21(33-22)12-11-20(31)27(25)32-5)9-10-19-23(24)16(2)14-28(3,4)30-19/h6-14,30-31H,1-5H3/b22-13-
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2.40n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant glucocorticoid receptor expressed in SF9 cells


Proc Natl Acad Sci USA 104: 19244-9 (2007)


Article DOI: 10.1073/pnas.0705517104
BindingDB Entry DOI: 10.7270/Q21N820B
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))
BDBM50376852
PNG
(CHEMBL259820 | LGD-5552)
Show SMILES COc1c(O)ccc2O\C(=C/c3cccc(C)c3F)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:29|
Show InChI InChI=1S/C28H26FNO3/c1-15-7-6-8-17(26(15)29)13-22-24-18(25-21(33-22)12-11-20(31)27(25)32-5)9-10-19-23(24)16(2)14-28(3,4)30-19/h6-14,30-31H,1-5H3/b22-13-
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149n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant mineralocorticoid receptor expressed in SF9 cells


Proc Natl Acad Sci USA 104: 19244-9 (2007)


Article DOI: 10.1073/pnas.0705517104
BindingDB Entry DOI: 10.7270/Q21N820B
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))
BDBM50376852
PNG
(CHEMBL259820 | LGD-5552)
Show SMILES COc1c(O)ccc2O\C(=C/c3cccc(C)c3F)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:29|
Show InChI InChI=1S/C28H26FNO3/c1-15-7-6-8-17(26(15)29)13-22-24-18(25-21(33-22)12-11-20(31)27(25)32-5)9-10-19-23(24)16(2)14-28(3,4)30-19/h6-14,30-31H,1-5H3/b22-13-
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866n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant progesterone-A receptor expressed in SF9 cells


Proc Natl Acad Sci USA 104: 19244-9 (2007)


Article DOI: 10.1073/pnas.0705517104
BindingDB Entry DOI: 10.7270/Q21N820B
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50376852
PNG
(CHEMBL259820 | LGD-5552)
Show SMILES COc1c(O)ccc2O\C(=C/c3cccc(C)c3F)c3c(ccc4NC(C)(C)C=C(C)c34)-c12 |t:29|
Show InChI InChI=1S/C28H26FNO3/c1-15-7-6-8-17(26(15)29)13-22-24-18(25-21(33-22)12-11-20(31)27(25)32-5)9-10-19-23(24)16(2)14-28(3,4)30-19/h6-14,30-31H,1-5H3/b22-13-
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910n/an/an/an/an/an/an/an/a



Ligand Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant androgen receptor expressed in SF9 cells


Proc Natl Acad Sci USA 104: 19244-9 (2007)


Article DOI: 10.1073/pnas.0705517104
BindingDB Entry DOI: 10.7270/Q21N820B
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50356075
PNG
(CHEMBL1911818)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccc2OCCOc2c1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
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 (Human))
BDBM50356075
PNG
(CHEMBL1911818)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccc2OCCOc2c1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50323659
PNG
(CHEMBL1208890 | N-(5-tert-butyl-2-methoxy-3-(methy...)
Show SMILES COc1c(NC(=O)C(=O)c2ccc(Nc3ccncn3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C28H29N5O5S/c1-28(2,3)17-14-22(26(38-4)23(15-17)33-39(5,36)37)32-27(35)25(34)20-10-11-21(19-9-7-6-8-18(19)20)31-24-12-13-29-16-30-24/h6-16,33H,1-5H3,(H,32,35)(H,29,30,31)
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K£mia, Inc.

Curated by ChEMBL


Assay Description
Inhibition of phospho-p38 alpha activity by ELISA


Bioorg Med Chem Lett 20: 4819-24 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.102
BindingDB Entry DOI: 10.7270/Q2V40W66
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50356076
PNG
(CHEMBL1911817)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
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 (Human))
BDBM50356078
PNG
(CHEMBL1911815)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(Cl)cc1Cl |r|
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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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 (Human))
BDBM50356077
PNG
(CHEMBL1911816)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(Cl)cc1C |r|
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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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 (Human))
BDBM50356091
PNG
(CHEMBL1911679)
Show SMILES CCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1 |r|
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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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50394820
PNG
(CHEMBL2163829)
Show SMILES CN1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O2/c1-31-10-12-32(13-11-31)24(33)23(14-17-16-29-22-5-3-2-4-19(17)22)30-25(34)26(8-9-26)20-7-6-18(27)15-21(20)28/h2-7,15-16,23,29H,8-14H2,1H3,(H,30,34)/t23-/m0/s1
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50356090
PNG
(CHEMBL1911678)
Show SMILES CCCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1 |r|
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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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50394812
PNG
(CHEMBL2163838)
Show SMILES CN(C)CCN(C)C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C24H27Cl4N3O2/c1-30(2)10-11-31(3)22(32)21(12-15-4-5-16(25)13-19(15)27)29-23(33)24(8-9-24)18-7-6-17(26)14-20(18)28/h4-7,13-14,21H,8-12H2,1-3H3,(H,29,33)/t21-/m0/s1
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50394804
PNG
(CHEMBL2163828)
Show SMILES NC1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(CC1)c1ccc(OC(F)(F)F)cc1 |r,TLB:9:8:1.2.7:5.4|
Show InChI InChI=1S/C27H29BrF3N3O3/c28-18-5-1-16(2-6-18)13-23(24(35)34-20-7-8-21(34)15-19(32)14-20)33-25(36)26(11-12-26)17-3-9-22(10-4-17)37-27(29,30)31/h1-6,9-10,19-21,23H,7-8,11-15,32H2,(H,33,36)/t19?,20-,21+,23-/m0/s1
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50394807
PNG
(CHEMBL2163825)
Show SMILES NC1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r,TLB:9:8:1.2.7:5.4|
Show InChI InChI=1S/C26H27Cl4N3O2/c27-15-2-1-14(21(29)10-15)9-23(24(34)33-18-4-5-19(33)13-17(31)12-18)32-25(35)26(7-8-26)20-6-3-16(28)11-22(20)30/h1-3,6,10-11,17-19,23H,4-5,7-9,12-13,31H2,(H,32,35)/t17?,18-,19+,23-/m0/s1
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50323660
PNG
(CHEMBL1208891 | N-(5-tert-butyl-2-methoxy-3-(methy...)
Show SMILES COc1c(NC(=O)C(=O)c2ccc(Nc3ccncc3)c3ccccc23)cc(cc1NS(C)(=O)=O)C(C)(C)C
Show InChI InChI=1S/C29H30N4O5S/c1-29(2,3)18-16-24(27(38-4)25(17-18)33-39(5,36)37)32-28(35)26(34)22-10-11-23(21-9-7-6-8-20(21)22)31-19-12-14-30-15-13-19/h6-17,33H,1-5H3,(H,30,31)(H,32,35)
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K£mia, Inc.

Curated by ChEMBL


Assay Description
Inhibition of phospho-p38 alpha activity by ELISA


Bioorg Med Chem Lett 20: 4819-24 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.102
BindingDB Entry DOI: 10.7270/Q2V40W66
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50356076
PNG
(CHEMBL1911817)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
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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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 (Human))
BDBM50356091
PNG
(CHEMBL1911679)
Show SMILES CCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1 |r|
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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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 (Human))
BDBM50356090
PNG
(CHEMBL1911678)
Show SMILES CCCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2OCCOc2c1 |r|
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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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 (Human))
BDBM50394816
PNG
(CHEMBL2163833)
Show SMILES CN1CCN(CC1)C(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C24H26Cl3N3O2/c1-29-10-12-30(13-11-29)22(31)21(14-16-2-4-17(25)5-3-16)28-23(32)24(8-9-24)19-7-6-18(26)15-20(19)27/h2-7,15,21H,8-14H2,1H3,(H,28,32)/t21-/m0/s1
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50394805
PNG
(CHEMBL2163827)
Show SMILES NC1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(CC1)c1ccc(OC(F)(F)F)cc1 |r,TLB:9:8:1.2.7:5.4|
Show InChI InChI=1S/C27H28Cl2F3N3O3/c28-17-4-1-15(22(29)12-17)11-23(24(36)35-19-5-6-20(35)14-18(33)13-19)34-25(37)26(9-10-26)16-2-7-21(8-3-16)38-27(30,31)32/h1-4,7-8,12,18-20,23H,5-6,9-11,13-14,33H2,(H,34,37)/t18?,19-,20+,23-/m0/s1
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167916
PNG
(CHEMBL3798615)
Show SMILES FC(F)(F)c1cc(-c2cncc(c2)C#N)c2cn[nH]c2c1
Show InChI InChI=1S/C14H7F3N4/c15-14(16,17)10-2-11(12-7-20-21-13(12)3-10)9-1-8(4-18)5-19-6-9/h1-3,5-7H,(H,20,21)
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Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50394809
PNG
(CHEMBL2163823)
Show SMILES NC1CCN(CC1)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C24H26BrCl2N3O2/c25-16-3-1-15(2-4-16)13-21(22(31)30-11-7-18(28)8-12-30)29-23(32)24(9-10-24)19-6-5-17(26)14-20(19)27/h1-6,14,18,21H,7-13,28H2,(H,29,32)/t21-/m0/s1
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50394806
PNG
(CHEMBL2163826)
Show SMILES NC1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r,TLB:9:8:1.2.7:5.4|
Show InChI InChI=1S/C26H28BrCl2N3O2/c27-16-3-1-15(2-4-16)11-23(24(33)32-19-6-7-20(32)14-18(30)13-19)31-25(34)26(9-10-26)21-8-5-17(28)12-22(21)29/h1-5,8,12,18-20,23H,6-7,9-11,13-14,30H2,(H,31,34)/t18?,19-,20+,23-/m0/s1
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50356079
PNG
(CHEMBL1911814)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cc(F)cnc1Oc1ccc(Cl)cc1Cl |r|
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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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 (Human))
BDBM50394811
PNG
(CHEMBL2163839)
Show SMILES CN(C)CCN(C)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C24H28BrCl2N3O2/c1-29(2)12-13-30(3)22(31)21(14-16-4-6-17(25)7-5-16)28-23(32)24(10-11-24)19-9-8-18(26)15-20(19)27/h4-9,15,21H,10-14H2,1-3H3,(H,28,32)/t21-/m0/s1
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167926
PNG
(CHEMBL3798871)
Show SMILES OCCNC(=O)c1ccc(c(F)c1)-c1cc(cc2[nH]ncc12)C(F)(F)F
Show InChI InChI=1S/C17H13F4N3O2/c18-14-5-9(16(26)22-3-4-25)1-2-11(14)12-6-10(17(19,20)21)7-15-13(12)8-23-24-15/h1-2,5-8,25H,3-4H2,(H,22,26)(H,23,24)
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Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(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 |r,wD:18.18,31.32,(8.76,-41.16,;8.77,-39.62,;10.11,-38.85,;10.1,-40.39,;7.44,-38.85,;6.1,-39.61,;4.77,-38.83,;4.79,-37.3,;3.46,-36.52,;3.47,-34.98,;4.8,-34.21,;4.8,-32.67,;3.46,-31.9,;2.13,-32.67,;2.14,-34.2,;.8,-34.97,;.8,-36.51,;-.53,-34.2,;-1.86,-34.96,;-1.87,-36.5,;-3.2,-37.27,;-3.2,-38.81,;-1.87,-39.59,;-1.87,-41.13,;-.54,-41.91,;.8,-41.14,;.79,-39.59,;-.54,-38.83,;-3.2,-34.19,;-3.19,-32.65,;-4.53,-34.96,;-5.86,-34.19,;-7.2,-34.96,;-8.53,-34.18,;-8.53,-32.64,;-7.19,-31.88,;-5.86,-32.65,;-7.4,-32.68,;-7,-34.18,;6.11,-36.53,;6.11,-34.99,;7.44,-37.3,)|
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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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 (Human))
BDBM50394807
PNG
(CHEMBL2163825)
Show SMILES NC1C[C@@H]2CC[C@H](C1)N2C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r,TLB:9:8:1.2.7:5.4|
Show InChI InChI=1S/C26H27Cl4N3O2/c27-15-2-1-14(21(29)10-15)9-23(24(34)33-18-4-5-19(33)13-17(31)12-18)32-25(35)26(7-8-26)20-6-3-16(28)11-22(20)30/h1-3,6,10-11,17-19,23H,4-5,7-9,12-13,31H2,(H,32,35)/t17?,18-,19+,23-/m0/s1
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS assessed as amount of UDP glucose after 3 hrs by Fluorometry analysis


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50394817
PNG
(CHEMBL2163832)
Show SMILES CN1CCN(CC1)C(=O)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C24H25Cl4N3O2/c1-30-8-10-31(11-9-30)22(32)21(12-15-2-3-16(25)13-19(15)27)29-23(33)24(6-7-24)18-5-4-17(26)14-20(18)28/h2-5,13-14,21H,6-12H2,1H3,(H,29,33)/t21-/m0/s1
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Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167915
PNG
(CHEMBL3798727)
Show SMILES FC(F)(F)c1cc(-c2ccc3nccn3c2)c2cn[nH]c2c1
Show InChI InChI=1S/C15H9F3N4/c16-15(17,18)10-5-11(12-7-20-21-13(12)6-10)9-1-2-14-19-3-4-22(14)8-9/h1-8H,(H,20,21)
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Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(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 |r,wD:18.18,31.32,(8.76,-41.16,;8.77,-39.62,;10.11,-38.85,;10.1,-40.39,;7.44,-38.85,;6.1,-39.61,;4.77,-38.83,;4.79,-37.3,;3.46,-36.52,;3.47,-34.98,;4.8,-34.21,;4.8,-32.67,;3.46,-31.9,;2.13,-32.67,;2.14,-34.2,;.8,-34.97,;.8,-36.51,;-.53,-34.2,;-1.86,-34.96,;-1.87,-36.5,;-3.2,-37.27,;-3.2,-38.81,;-1.87,-39.59,;-1.87,-41.13,;-.54,-41.91,;.8,-41.14,;.79,-39.59,;-.54,-38.83,;-3.2,-34.19,;-3.19,-32.65,;-4.53,-34.96,;-5.86,-34.19,;-7.2,-34.96,;-8.53,-34.18,;-8.53,-32.64,;-7.19,-31.88,;-5.86,-32.65,;-7.4,-32.68,;-7,-34.18,;6.11,-36.53,;6.11,-34.99,;7.44,-37.3,)|
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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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 (Human))
BDBM50356066
PNG
(CHEMBL1911827)
Show SMILES CN[C@@H]1CCN(C1)C(=O)[C@@H](COCc1ccccc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
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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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
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167274
PNG
(CHEMBL3797399)
Show SMILES Cc1nc2[nH]cnc2cc1-n1c2cn[nH]c2c2cc(F)ccc12 |(-2.8,-3.87,;-1.69,-4.39,;-1.56,-5.94,;-.15,-6.58,;.31,-8.04,;1.85,-8.05,;2.33,-6.62,;1.1,-5.7,;.98,-4.16,;-.44,-3.51,;-.45,-1.97,;.76,-1.05,;2.33,-1.05,;2.8,.38,;1.54,1.31,;.31,.38,;-1.24,.38,;-2.28,1.57,;-3.78,1.21,;-4.58,2.15,;-4.28,,;-3.23,-1.4,;-1.71,-1.05,)|
Show InChI InChI=1S/C16H11FN6/c1-8-13(5-11-16(21-8)19-7-18-11)23-12-3-2-9(17)4-10(12)15-14(23)6-20-22-15/h2-7H,1H3,(H,20,22)(H,18,19,21)
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n/an/a 5n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluo...


Bioorg Med Chem Lett 26: 2779-2783 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.072
BindingDB Entry DOI: 10.7270/Q29P33K9
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167275
PNG
(CHEMBL3798249)
Show SMILES Clc1ccc2c(c1)n(-c1cccnc1)c1cn[nH]c21
Show InChI InChI=1S/C14H9ClN4/c15-9-3-4-11-12(6-9)19(10-2-1-5-16-7-10)13-8-17-18-14(11)13/h1-8H,(H,17,18)
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n/an/a 5n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluo...


Bioorg Med Chem Lett 26: 2779-2783 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.072
BindingDB Entry DOI: 10.7270/Q29P33K9
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167960
PNG
(CHEMBL3799512)
Show SMILES Cc1nc(ncc1-c1cc(cc2[nH]ncc12)C(F)(F)F)N1CC[C@@H](O)C1 |r|
Show InChI InChI=1/C17H16F3N5O/c1-9-13(6-21-16(23-9)25-3-2-11(26)8-25)12-4-10(17(18,19)20)5-15-14(12)7-22-24-15/h4-7,11,26H,2-3,8H2,1H3,(H,22,24)/t11-/s2
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n/an/a 5n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167959
PNG
(CHEMBL3799242)
Show SMILES Cc1nc(ccc1-c1cc(cc2[nH]ncc12)C(F)(F)F)N1CC[C@H](O)C1 |r|
Show InChI InChI=1/C18H17F3N4O/c1-10-13(2-3-17(23-10)25-5-4-12(26)9-25)14-6-11(18(19,20)21)7-16-15(14)8-22-24-16/h2-3,6-8,12,26H,4-5,9H2,1H3,(H,22,24)/t12-/s2
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Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167922
PNG
(CHEMBL3797286)
Show SMILES COc1ccc(c(OC)n1)-c1cc(cc2[nH]ncc12)C(F)(F)F
Show InChI InChI=1S/C15H12F3N3O2/c1-22-13-4-3-9(14(20-13)23-2)10-5-8(15(16,17)18)6-12-11(10)7-19-21-12/h3-7H,1-2H3,(H,19,21)
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Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167929
PNG
(CHEMBL3798702)
Show SMILES Cc1nc(ccc1-c1cc(cc2[nH]ncc12)C(F)(F)F)N1CC[C@@H](O)C1 |r|
Show InChI InChI=1/C18H17F3N4O/c1-10-13(2-3-17(23-10)25-5-4-12(26)9-25)14-6-11(18(19,20)21)7-16-15(14)8-22-24-16/h2-3,6-8,12,26H,4-5,9H2,1H3,(H,22,24)/t12-/s2
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Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167961
PNG
(CHEMBL3800596)
Show SMILES Cc1nc(ncc1-c1cc(cc2[nH]ncc12)C(F)(F)F)N1CC[C@H](O)C1 |r|
Show InChI InChI=1/C17H16F3N5O/c1-9-13(6-21-16(23-9)25-3-2-11(26)8-25)12-4-10(17(18,19)20)5-15-14(12)7-22-24-15/h4-7,11,26H,2-3,8H2,1H3,(H,22,24)/t11-/s2
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n/an/a 6n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167917
PNG
(CHEMBL3797663)
Show SMILES FC(F)(F)c1cc(-c2cncnc2)c2cn[nH]c2c1
Show InChI InChI=1S/C12H7F3N4/c13-12(14,15)8-1-9(7-3-16-6-17-4-7)10-5-18-19-11(10)2-8/h1-6H,(H,18,19)
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n/an/a 6n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Reversal inhibition of full length recombinant human MetAP2 expressed in baculovirus infected insect Sf9 cells using Met-AMC as substrate measured fo...


Bioorg Med Chem Lett 26: 2774-2778 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.073
BindingDB Entry DOI: 10.7270/Q2DF6T4T
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50394820
PNG
(CHEMBL2163829)
Show SMILES CN1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C26H28Cl2N4O2/c1-31-10-12-32(13-11-31)24(33)23(14-17-16-29-22-5-3-2-4-19(17)22)30-25(34)26(8-9-26)20-7-6-18(27)15-21(20)28/h2-7,15-16,23,29H,8-14H2,1H3,(H,30,34)/t23-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Exelixis

Curated by ChEMBL


Assay Description
Inhibition of GCS in human A549 cells assessed as decrease in GM1 synthesis after 72 hrs by Fluorescence assay


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167280
PNG
(CHEMBL3797259)
Show SMILES OCCNC(=O)c1ccc(cc1)-n1c2cn[nH]c2c2cc(F)ccc12
Show InChI InChI=1S/C18H15FN4O2/c19-12-3-6-15-14(9-12)17-16(10-21-22-17)23(15)13-4-1-11(2-5-13)18(25)20-7-8-24/h1-6,9-10,24H,7-8H2,(H,20,25)(H,21,22)
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n/an/a 6.30n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluo...


Bioorg Med Chem Lett 26: 2779-2783 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.072
BindingDB Entry DOI: 10.7270/Q29P33K9
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167279
PNG
(CHEMBL3799090)
Show SMILES Cc1cc(ccc1-n1c2cn[nH]c2c2cc(F)ccc12)C(=O)NCCO |(-2.81,-3.89,;-1.69,-4.4,;-1.54,-5.93,;-.14,-6.58,;1.11,-5.68,;.97,-4.15,;-.44,-3.51,;-.45,-1.97,;.76,-1.05,;2.33,-1.05,;2.8,.38,;1.54,1.31,;.31,.38,;-1.24,.38,;-2.28,1.57,;-3.78,1.21,;-4.58,2.15,;-4.28,,;-3.23,-1.4,;-1.71,-1.05,;0,-8.11,;1.12,-8.62,;-1.26,-9,;-1.11,-10.54,;-2.37,-11.43,;-2.26,-12.65,)|
Show InChI InChI=1S/C19H17FN4O2/c1-11-8-12(19(26)21-6-7-25)2-4-15(11)24-16-5-3-13(20)9-14(16)18-17(24)10-22-23-18/h2-5,8-10,25H,6-7H2,1H3,(H,21,26)(H,22,23)
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n/an/a 6.30n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluo...


Bioorg Med Chem Lett 26: 2779-2783 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.072
BindingDB Entry DOI: 10.7270/Q29P33K9
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(Homo sapiens (Human))
BDBM50394815
PNG
(CHEMBL2163834)
Show SMILES CN1CCN(CC1)C(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)C1(CC1)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C24H26BrCl2N3O2/c1-29-10-12-30(13-11-29)22(31)21(14-16-2-4-17(25)5-3-16)28-23(32)24(8-9-24)19-7-6-18(26)15-20(19)27/h2-7,15,21H,8-14H2,1H3,(H,28,32)/t21-/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 after 3 hrs by Fluorometry analysis


J Med Chem 55: 4322-35 (2012)


Article DOI: 10.1021/jm300122u
BindingDB Entry DOI: 10.7270/Q2MG7QMF
More data for this
Ligand-Target Pair
Ceramide glucosyltransferase


(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 |r,wU:31.32,wD:18.18,(32.59,-40.93,;32.59,-39.39,;33.93,-38.62,;33.92,-40.16,;31.26,-38.61,;29.92,-39.38,;28.59,-38.6,;28.61,-37.06,;27.28,-36.29,;27.29,-34.75,;28.62,-33.98,;28.63,-32.44,;27.29,-31.67,;25.96,-32.44,;25.96,-33.97,;24.63,-34.74,;24.62,-36.28,;23.3,-33.96,;21.96,-34.73,;21.96,-36.27,;20.62,-37.04,;20.62,-38.58,;21.96,-39.36,;21.95,-40.9,;23.28,-41.67,;24.62,-40.9,;24.62,-39.36,;23.28,-38.59,;20.63,-33.96,;20.63,-32.42,;19.29,-34.73,;17.96,-33.95,;16.62,-34.73,;15.29,-33.95,;15.3,-32.41,;16.64,-31.64,;17.96,-32.42,;16.42,-32.45,;16.82,-33.94,;29.94,-36.29,;29.93,-34.75,;31.26,-37.06,)|
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 (Human))
BDBM50356074
PNG
(CHEMBL1911819)
Show SMILES CN1CCN(CC1)C(=O)[C@@H](COCc1ccc(F)cc1)NC(=O)c1cccnc1Oc1ccc(cc1Cl)C(F)(F)F |r|
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
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167278
PNG
(CHEMBL3800236)
Show SMILES Nc1ncc(cc1Cl)-n1c2cn[nH]c2c2cc(F)ccc12
Show InChI InChI=1S/C14H9ClFN5/c15-10-4-8(5-18-14(10)17)21-11-2-1-7(16)3-9(11)13-12(21)6-19-20-13/h1-6H,(H2,17,18)(H,19,20)
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n/an/a 7.90n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluo...


Bioorg Med Chem Lett 26: 2779-2783 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.072
BindingDB Entry DOI: 10.7270/Q29P33K9
More data for this
Ligand-Target Pair
Microtubule-associated protein 2


(Homo sapiens (Human))
BDBM50167276
PNG
(CHEMBL3798844)
Show SMILES Fc1cc2n(-c3cccnc3)c3cn[nH]c3c2cc1F
Show InChI InChI=1S/C14H8F2N4/c15-10-4-9-12(5-11(10)16)20(8-2-1-3-17-6-8)13-7-18-19-14(9)13/h1-7H,(H,18,19)
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n/an/a 7.90n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of recombinant full-length human MetAP2 catalytic domain (110 to 478 residues) expressed in baculovirus using Met-AMC as substrate by fluo...


Bioorg Med Chem Lett 26: 2779-2783 (2016)


Article DOI: 10.1016/j.bmcl.2016.04.072
BindingDB Entry DOI: 10.7270/Q29P33K9
More data for this
Ligand-Target Pair
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