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Compile Data Set for Download or QSAR

Found 1075 hits Enz. Inhib. hit(s) with Target = 'Smoothened homolog'   
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
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388709
PNG
(CHEMBL2059867)
Show SMILES Cc1nc(c[nH]1)-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1
Show InChI InChI=1S/C24H22N4O2/c1-16-6-7-19(23-14-26-17(2)27-23)13-22(16)28-24(29)18-8-10-21(11-9-18)30-15-20-5-3-4-12-25-20/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)
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n/an/an/an/a 7n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388712
PNG
(CHEMBL2059870)
Show SMILES Cc1nn(C)c(C)c1-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1
Show InChI InChI=1S/C26H26N4O2/c1-17-8-9-21(25-18(2)29-30(4)19(25)3)15-24(17)28-26(31)20-10-12-23(13-11-20)32-16-22-7-5-6-14-27-22/h5-15H,16H2,1-4H3,(H,28,31)
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n/an/an/an/a 8n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388703
PNG
(CHEMBL2057336)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ccc(N)nn1
Show InChI InChI=1S/C24H21N5O2/c1-16-5-6-18(21-11-12-23(25)29-28-21)14-22(16)27-24(30)17-7-9-20(10-8-17)31-15-19-4-2-3-13-26-19/h2-14H,15H2,1H3,(H2,25,29)(H,27,30)
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n/an/an/an/a 8n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388721
PNG
(CHEMBL2059862)
Show SMILES Cc1cnc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)n1C
Show InChI InChI=1S/C25H24N4O2/c1-17-7-8-20(24-27-15-18(2)29(24)3)14-23(17)28-25(30)19-9-11-22(12-10-19)31-16-21-6-4-5-13-26-21/h4-15H,16H2,1-3H3,(H,28,30)
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n/an/an/an/a 11n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388722
PNG
(CHEMBL2059865)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc[nH]1
Show InChI InChI=1S/C23H20N4O2/c1-16-5-6-18(22-25-12-13-26-22)14-21(16)27-23(28)17-7-9-20(10-8-17)29-15-19-4-2-3-11-24-19/h2-14H,15H2,1H3,(H,25,26)(H,27,28)
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n/an/an/an/a 13n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388707
PNG
(CHEMBL2059864)
Show SMILES Cc1c[nH]c(n1)-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1
Show InChI InChI=1S/C24H22N4O2/c1-16-6-7-19(23-26-14-17(2)27-23)13-22(16)28-24(29)18-8-10-21(11-9-18)30-15-20-5-3-4-12-25-20/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)
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n/an/an/an/a 15n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388716
PNG
(CHEMBL2059875)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ccccn1
Show InChI InChI=1S/C25H21N3O2/c1-18-8-9-20(23-7-3-5-15-27-23)16-24(18)28-25(29)19-10-12-22(13-11-19)30-17-21-6-2-4-14-26-21/h2-16H,17H2,1H3,(H,28,29)
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n/an/an/an/a 17n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388720
PNG
(CHEMBL2059861)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1nccn1C
Show InChI InChI=1S/C24H22N4O2/c1-17-6-7-19(23-26-13-14-28(23)2)15-22(17)27-24(29)18-8-10-21(11-9-18)30-16-20-5-3-4-12-25-20/h3-15H,16H2,1-2H3,(H,27,29)
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n/an/an/an/a 18n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388710
PNG
(CHEMBL2059868)
Show SMILES Cc1[nH]cnc1-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1
Show InChI InChI=1S/C24H22N4O2/c1-16-6-7-19(23-17(2)26-15-27-23)13-22(16)28-24(29)18-8-10-21(11-9-18)30-14-20-5-3-4-12-25-20/h3-13,15H,14H2,1-2H3,(H,26,27)(H,28,29)
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n/an/an/an/a 21n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388706
PNG
(CHEMBL2059863)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc([nH]1)C(F)(F)F
Show InChI InChI=1S/C24H19F3N4O2/c1-15-5-6-17(22-29-13-21(31-22)24(25,26)27)12-20(15)30-23(32)16-7-9-19(10-8-16)33-14-18-4-2-3-11-28-18/h2-13H,14H2,1H3,(H,29,31)(H,30,32)
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n/an/an/an/a 22n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50200480
PNG
(CHEMBL3965352)
Show SMILES C[C@H]([C@@H]1CC[C@@H](C)c2ccc(C)nc12)C(=O)Nc1ccc(Cl)c(c1)-c1nc2ccccc2n1C
Show InChI InChI=1S/C28H29ClN4O/c1-16-9-12-21(26-20(16)13-10-17(2)30-26)18(3)28(34)31-19-11-14-23(29)22(15-19)27-32-24-7-5-6-8-25(24)33(27)4/h5-8,10-11,13-16,18,21H,9,12H2,1-4H3,(H,31,34)/t16-,18-,21+/m1/s1
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n/an/an/an/a 24n/an/an/an/a



University of Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse Shh Light2 cells assessed as inhibition of SAG-induced Hh pathway activity by measuring SAG-EC50 at 50 nM measured after 3...


J Med Chem 59: 11050-11068 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01247
BindingDB Entry DOI: 10.7270/Q2TQ63G3
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388711
PNG
(CHEMBL2059869)
Show SMILES Cc1nc(cn1C)-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1
Show InChI InChI=1S/C25H24N4O2/c1-17-7-8-20(24-15-29(3)18(2)27-24)14-23(17)28-25(30)19-9-11-22(12-10-19)31-16-21-6-4-5-13-26-21/h4-15H,16H2,1-3H3,(H,28,30)
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n/an/an/an/a 27n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388714
PNG
(CHEMBL2059873)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1nccs1
Show InChI InChI=1S/C23H19N3O2S/c1-16-5-6-18(23-25-12-13-29-23)14-21(16)26-22(27)17-7-9-20(10-8-17)28-15-19-4-2-3-11-24-19/h2-14H,15H2,1H3,(H,26,27)
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n/an/an/an/a 28n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388704
PNG
(CHEMBL2059871)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cc([nH]n1)C(F)(F)F
Show InChI InChI=1S/C24H19F3N4O2/c1-15-5-6-17(21-13-22(31-30-21)24(25,26)27)12-20(15)29-23(32)16-7-9-19(10-8-16)33-14-18-4-2-3-11-28-18/h2-13H,14H2,1H3,(H,29,32)(H,30,31)
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n/an/an/an/a 29n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388705
PNG
(CHEMBL2059859)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C27H22N4O2/c1-18-9-10-20(26-29-23-7-2-3-8-24(23)30-26)16-25(18)31-27(32)19-11-13-22(14-12-19)33-17-21-6-4-5-15-28-21/h2-16H,17H2,1H3,(H,29,30)(H,31,32)
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n/an/an/an/a 30n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50393851
PNG
(CHEMBL1221983)
Show SMILES CN[C@H]1CC[C@@H](CC1)N(Cc1cccc(c1)-c1ccncc1)C(=O)c1sc2ccccc2c1Cl
Show InChI InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23-
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n/an/an/an/a 30n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Agonist activity at Smo in mouse NIH/3T3 cells transfected with Gli-dependent firefly luciferase reporter assessed as stimulation of Gli transcriptio...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388719
PNG
(CHEMBL2059860)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1c[nH]cn1
Show InChI InChI=1S/C23H20N4O2/c1-16-5-6-18(22-13-24-15-26-22)12-21(16)27-23(28)17-7-9-20(10-8-17)29-14-19-4-2-3-11-25-19/h2-13,15H,14H2,1H3,(H,24,26)(H,27,28)
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n/an/an/an/a 39.2n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388717
PNG
(CHEMBL2059876)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ccncc1
Show InChI InChI=1S/C25H21N3O2/c1-18-5-6-21(19-11-14-26-15-12-19)16-24(18)28-25(29)20-7-9-23(10-8-20)30-17-22-4-2-3-13-27-22/h2-16H,17H2,1H3,(H,28,29)
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n/an/an/an/a 40n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50200480
PNG
(CHEMBL3965352)
Show SMILES C[C@H]([C@@H]1CC[C@@H](C)c2ccc(C)nc12)C(=O)Nc1ccc(Cl)c(c1)-c1nc2ccccc2n1C
Show InChI InChI=1S/C28H29ClN4O/c1-16-9-12-21(26-20(16)13-10-17(2)30-26)18(3)28(34)31-19-11-14-23(29)22(15-19)27-32-24-7-5-6-8-25(24)33(27)4/h5-8,10-11,13-16,18,21H,9,12H2,1-4H3,(H,31,34)/t16-,18-,21+/m1/s1
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n/an/an/an/a 47n/an/an/an/a



University of Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse Shh Light2 cells assessed as inhibition of SAG-induced Hh pathway activity by measuring SAG-EC50 at 100 nM measured after ...


J Med Chem 59: 11050-11068 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01247
BindingDB Entry DOI: 10.7270/Q2TQ63G3
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388708
PNG
(CHEMBL2059866)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cn(C)cn1
Show InChI InChI=1S/C24H22N4O2/c1-17-6-7-19(23-14-28(2)16-26-23)13-22(17)27-24(29)18-8-10-21(11-9-18)30-15-20-5-3-4-12-25-20/h3-14,16H,15H2,1-2H3,(H,27,29)
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n/an/an/an/a 89n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388718
PNG
(CHEMBL2057337)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncnc2nc[nH]c12
Show InChI InChI=1S/C25H20N6O2/c1-16-5-6-18(22-23-24(29-14-27-22)30-15-28-23)12-21(16)31-25(32)17-7-9-20(10-8-17)33-13-19-4-2-3-11-26-19/h2-12,14-15H,13H2,1H3,(H,31,32)(H,27,28,29,30)
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n/an/an/an/a 115n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50393851
PNG
(CHEMBL1221983)
Show SMILES CN[C@H]1CC[C@@H](CC1)N(Cc1cccc(c1)-c1ccncc1)C(=O)c1sc2ccccc2c1Cl
Show InChI InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23-
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n/an/an/an/a 130n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Agonist activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosp...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50200480
PNG
(CHEMBL3965352)
Show SMILES C[C@H]([C@@H]1CC[C@@H](C)c2ccc(C)nc12)C(=O)Nc1ccc(Cl)c(c1)-c1nc2ccccc2n1C
Show InChI InChI=1S/C28H29ClN4O/c1-16-9-12-21(26-20(16)13-10-17(2)30-26)18(3)28(34)31-19-11-14-23(29)22(15-19)27-32-24-7-5-6-8-25(24)33(27)4/h5-8,10-11,13-16,18,21H,9,12H2,1-4H3,(H,31,34)/t16-,18-,21+/m1/s1
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n/an/an/an/a 137n/an/an/an/a



University of Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse Shh Light2 cells assessed as inhibition of SAG-induced Hh pathway activity by measuring SAG-EC50 at 500 nM measured after ...


J Med Chem 59: 11050-11068 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01247
BindingDB Entry DOI: 10.7270/Q2TQ63G3
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50388713
PNG
(CHEMBL2059872)
Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc(CN2CCOCC2)s1
Show InChI InChI=1S/C28H28N4O3S/c1-20-5-6-22(28-30-17-25(36-28)18-32-12-14-34-15-13-32)16-26(20)31-27(33)21-7-9-24(10-8-21)35-19-23-4-2-3-11-29-23/h2-11,16-17H,12-15,18-19H2,1H3,(H,31,33)
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n/an/an/an/a>145n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse C3H10T1/2 cells assessed as reduction in alkaline phosphatase level after 72 hrs by spectrophotometric analysis


Bioorg Med Chem Lett 22: 4907-11 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.104
BindingDB Entry DOI: 10.7270/Q2W37XCG
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196080
PNG
(CHEMBL3927217)
Show SMILES CCCOC(=O)c1ccc(NC(=O)c2c(O)c3cc(OC)c(OC)cc3n(CCC)c2=O)cc1
Show InChI InChI=1S/C25H28N2O7/c1-5-11-27-18-14-20(33-4)19(32-3)13-17(18)22(28)21(24(27)30)23(29)26-16-9-7-15(8-10-16)25(31)34-12-6-2/h7-10,13-14,28H,5-6,11-12H2,1-4H3,(H,26,29)
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n/an/an/an/a 360n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196075
PNG
(CHEMBL3894352)
Show SMILES CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(=O)OCCCC)c1=O
Show InChI InChI=1S/C26H30N2O5/c1-3-5-9-16-28-21-11-8-7-10-20(21)23(29)22(25(28)31)24(30)27-19-14-12-18(13-15-19)26(32)33-17-6-4-2/h7-8,10-15,29H,3-6,9,16-17H2,1-2H3,(H,27,30)
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n/an/an/an/a 600n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196081
PNG
(CHEMBL3971451)
Show SMILES CCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(O)=O)c1=O
Show InChI InChI=1S/C23H24N2O5/c1-2-3-4-7-14-25-18-9-6-5-8-17(18)20(26)19(22(25)28)21(27)24-16-12-10-15(11-13-16)23(29)30/h5-6,8-13,26H,2-4,7,14H2,1H3,(H,24,27)(H,29,30)
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n/an/an/an/a 600n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196084
PNG
(CHEMBL3970506)
Show SMILES CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(=O)OCCC)c1=O
Show InChI InChI=1S/C25H28N2O5/c1-3-5-8-15-27-20-10-7-6-9-19(20)22(28)21(24(27)30)23(29)26-18-13-11-17(12-14-18)25(31)32-16-4-2/h6-7,9-14,28H,3-5,8,15-16H2,1-2H3,(H,26,29)
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n/an/an/an/a 700n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196083
PNG
(CHEMBL3954578)
Show SMILES CCCOC(=O)c1ccc(NC(=O)c2c(O)c3cccc4CCCn(c34)c2=O)cc1
Show InChI InChI=1S/C23H22N2O5/c1-2-13-30-23(29)15-8-10-16(11-9-15)24-21(27)18-20(26)17-7-3-5-14-6-4-12-25(19(14)17)22(18)28/h3,5,7-11,26H,2,4,6,12-13H2,1H3,(H,24,27)
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n/an/an/an/a 800n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50324671
PNG
(CHEMBL1221984 | Purmorphamine)
Show SMILES C1CCC(CC1)n1cnc2c(Nc3ccc(cc3)N3CCOCC3)nc(Oc3cccc4ccccc34)nc12
Show InChI InChI=1S/C31H32N6O2/c1-2-9-25(10-3-1)37-21-32-28-29(33-23-13-15-24(16-14-23)36-17-19-38-20-18-36)34-31(35-30(28)37)39-27-12-6-8-22-7-4-5-11-26(22)27/h4-8,11-16,21,25H,1-3,9-10,17-20H2,(H,33,34,35)
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n/an/an/an/a 800n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196085
PNG
(CHEMBL3941789)
Show SMILES CCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(=O)OCCC)c1=O
Show InChI InChI=1S/C24H26N2O5/c1-3-5-14-26-19-9-7-6-8-18(19)21(27)20(23(26)29)22(28)25-17-12-10-16(11-13-17)24(30)31-15-4-2/h6-13,27H,3-5,14-15H2,1-2H3,(H,25,28)
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n/an/an/an/a 800n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196076
PNG
(CHEMBL3965788)
Show SMILES CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(=O)OCC)c1=O
Show InChI InChI=1S/C24H26N2O5/c1-3-5-8-15-26-19-10-7-6-9-18(19)21(27)20(23(26)29)22(28)25-17-13-11-16(12-14-17)24(30)31-4-2/h6-7,9-14,27H,3-5,8,15H2,1-2H3,(H,25,28)
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n/an/an/an/a 900n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196078
PNG
(CHEMBL3899175)
Show SMILES CCCOC(=O)c1ccc(NC(=O)c2c(O)c3cc(C)ccc3n(CCC)c2=O)cc1
Show InChI InChI=1S/C24H26N2O5/c1-4-12-26-19-11-6-15(3)14-18(19)21(27)20(23(26)29)22(28)25-17-9-7-16(8-10-17)24(30)31-13-5-2/h6-11,14,27H,4-5,12-13H2,1-3H3,(H,25,28)
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n/an/an/an/a 1.20E+3n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196077
PNG
(CHEMBL3947608)
Show SMILES CCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(=O)OCCC)c1=O
Show InChI InChI=1S/C26H30N2O5/c1-3-5-6-9-16-28-21-11-8-7-10-20(21)23(29)22(25(28)31)24(30)27-19-14-12-18(13-15-19)26(32)33-17-4-2/h7-8,10-15,29H,3-6,9,16-17H2,1-2H3,(H,27,30)
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n/an/an/an/a 1.20E+3n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196074
PNG
(CHEMBL3919826)
Show SMILES CCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(=O)OCCCC)c1=O
Show InChI InChI=1S/C27H32N2O5/c1-3-5-7-10-17-29-22-12-9-8-11-21(22)24(30)23(26(29)32)25(31)28-20-15-13-19(14-16-20)27(33)34-18-6-4-2/h8-9,11-16,30H,3-7,10,17-18H2,1-2H3,(H,28,31)
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n/an/an/an/a 1.50E+3n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196086
PNG
(CHEMBL3974265)
Show SMILES CCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(=O)OCc2ccccc2)c1=O
Show InChI InChI=1S/C30H30N2O5/c1-2-3-4-10-19-32-25-14-9-8-13-24(25)27(33)26(29(32)35)28(34)31-23-17-15-22(16-18-23)30(36)37-20-21-11-6-5-7-12-21/h5-9,11-18,33H,2-4,10,19-20H2,1H3,(H,31,34)
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n/an/an/an/a 2.00E+3n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196092
PNG
(CHEMBL3922897)
Show SMILES CCCOC(=O)c1ccc(NC(=O)c2c(O)c3cc(F)ccc3n(CCC)c2=O)cc1
Show InChI InChI=1S/C23H23FN2O5/c1-3-11-26-18-10-7-15(24)13-17(18)20(27)19(22(26)29)21(28)25-16-8-5-14(6-9-16)23(30)31-12-4-2/h5-10,13,27H,3-4,11-12H2,1-2H3,(H,25,28)
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n/an/an/an/a 2.40E+3n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196091
PNG
(CHEMBL3925255)
Show SMILES CCCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3n(CCC)c2=O)cc1
Show InChI InChI=1S/C23H24N2O5/c1-3-13-25-18-8-6-5-7-17(18)20(26)19(22(25)28)21(27)24-16-11-9-15(10-12-16)23(29)30-14-4-2/h5-12,26H,3-4,13-14H2,1-2H3,(H,24,27)
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n/an/an/an/a 2.60E+3n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196090
PNG
(CHEMBL3958271)
Show SMILES CCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(=O)OC(C)(C)C)c1=O
Show InChI InChI=1S/C27H32N2O5/c1-5-6-7-10-17-29-21-12-9-8-11-20(21)23(30)22(25(29)32)24(31)28-19-15-13-18(14-16-19)26(33)34-27(2,3)4/h8-9,11-16,30H,5-7,10,17H2,1-4H3,(H,28,31)
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n/an/an/an/a 3.10E+3n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196088
PNG
(CHEMBL3979766)
Show SMILES CCCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3n(CC=C)c2=O)cc1
Show InChI InChI=1S/C23H22N2O5/c1-3-13-25-18-8-6-5-7-17(18)20(26)19(22(25)28)21(27)24-16-11-9-15(10-12-16)23(29)30-14-4-2/h3,5-12,26H,1,4,13-14H2,2H3,(H,24,27)
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n/an/an/an/a 3.40E+3n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196079
PNG
(CHEMBL3891055)
Show SMILES CCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(=O)OCC)c1=O
Show InChI InChI=1S/C25H28N2O5/c1-3-5-6-9-16-27-20-11-8-7-10-19(20)22(28)21(24(27)30)23(29)26-18-14-12-17(13-15-18)25(31)32-4-2/h7-8,10-15,28H,3-6,9,16H2,1-2H3,(H,26,29)
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n/an/an/an/a 3.60E+3n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196089
PNG
(CHEMBL3950627)
Show SMILES CCCOC(=O)c1ccc(NC(=O)c2c(O)c3cc(Cl)ccc3n(CCC)c2=O)cc1
Show InChI InChI=1S/C23H23ClN2O5/c1-3-11-26-18-10-7-15(24)13-17(18)20(27)19(22(26)29)21(28)25-16-8-5-14(6-9-16)23(30)31-12-4-2/h5-10,13,27H,3-4,11-12H2,1-2H3,(H,25,28)
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n/an/an/an/a 4.90E+3n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196082
PNG
(CHEMBL3923290)
Show SMILES CCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(=O)NCCCC)c1=O
Show InChI InChI=1S/C27H33N3O4/c1-3-5-7-10-18-30-22-12-9-8-11-21(22)24(31)23(27(30)34)26(33)29-20-15-13-19(14-16-20)25(32)28-17-6-4-2/h8-9,11-16,31H,3-7,10,17-18H2,1-2H3,(H,28,32)(H,29,33)
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n/an/an/an/a 5.80E+3n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50196087
PNG
(CHEMBL3903318)
Show SMILES CCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(=O)OC(C)C)c1=O
Show InChI InChI=1S/C26H30N2O5/c1-4-5-6-9-16-28-21-11-8-7-10-20(21)23(29)22(25(28)31)24(30)27-19-14-12-18(13-15-19)26(32)33-17(2)3/h7-8,10-15,17,29H,4-6,9,16H2,1-3H3,(H,27,30)
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n/an/an/an/a 6.50E+3n/an/an/an/a



Universit£ di Siena

Curated by ChEMBL


Assay Description
Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...


Eur J Med Chem 121: 747-757 (2016)


Article DOI: 10.1016/j.ejmech.2016.05.062
BindingDB Entry DOI: 10.7270/Q2W66NQ9
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50394562
PNG
(ERISMODEGIB | LDE225 | N-(6-((2S,6R)-2,6-dimethylm...)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc(NC(=O)c2cccc(c2C)-c2ccc(OC(F)(F)F)cc2)cn1
Show InChI InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+
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6n/an/an/an/an/an/an/an/a



Duke University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation counting


Bioorg Med Chem 20: 6751-7 (2012)


Article DOI: 10.1016/j.bmc.2012.09.030
BindingDB Entry DOI: 10.7270/Q22N53CV
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50232973
PNG
(CHEMBL254129 | CYCLOPAMINE)
Show SMILES C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC2=C1C
Show InChI InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1
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12.7n/an/an/an/an/an/an/an/a



Duke University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation counting


Bioorg Med Chem 20: 6751-7 (2012)


Article DOI: 10.1016/j.bmc.2012.09.030
BindingDB Entry DOI: 10.7270/Q22N53CV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50249522
PNG
(2-chloro-N-(4-chloro-3-(pyridin-2-yl)phenyl)-4-(me...)
Show SMILES CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(c2)-c2ccccn2)c(Cl)c1
Show InChI InChI=1S/C19H14Cl2N2O3S/c1-27(25,26)13-6-7-14(17(21)11-13)19(24)23-12-5-8-16(20)15(10-12)18-4-2-3-9-22-18/h2-11H,1H3,(H,23,24)
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16.2n/an/an/an/an/an/an/an/a



Duke University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation counting


Bioorg Med Chem 20: 6751-7 (2012)


Article DOI: 10.1016/j.bmc.2012.09.030
BindingDB Entry DOI: 10.7270/Q22N53CV
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50394561
PNG
(CHEMBL2160208)
Show SMILES O=C(NC1CCN(Cc2ccc(nc2)N2CCC(CC2)NC(=O)c2cccc(c2)-c2cccnc2)CC1)c1cccc(c1)-c1cccnc1
Show InChI InChI=1S/C40H41N7O2/c48-39(32-7-1-5-30(23-32)34-9-3-17-41-26-34)44-36-13-19-46(20-14-36)28-29-11-12-38(43-25-29)47-21-15-37(16-22-47)45-40(49)33-8-2-6-31(24-33)35-10-4-18-42-27-35/h1-12,17-18,23-27,36-37H,13-16,19-22,28H2,(H,44,48)(H,45,49)
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37.9n/an/an/an/an/an/an/an/a



Duke University Medical Center

Curated by ChEMBL


Assay Description
Displacement of [3H]cyclopamine from wild type Smo expressed in U2OS cells after 2 hrs by scintillation counting


Bioorg Med Chem 20: 6751-7 (2012)


Article DOI: 10.1016/j.bmc.2012.09.030
BindingDB Entry DOI: 10.7270/Q22N53CV
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM162881
PNG
(US9056865, A-8)
Show SMILES Cc1cccnc1-c1cc(ncc1Cl)N1CCC(CC1)NS(C)(=O)=O
Show InChI InChI=1S/C17H21ClN4O2S/c1-12-4-3-7-19-17(12)14-10-16(20-11-15(14)18)22-8-5-13(6-9-22)21-25(2,23)24/h3-4,7,10-11,13,21H,5-6,8-9H2,1-2H3
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n/an/a 18.7n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
For the binding competition assay, 100 μL of Assay Buffer was added to all the wells of a 96 well GF/B filter plate (Millipore MultiScreen-HTS-F...


US Patent US9056865 (2015)


BindingDB Entry DOI: 10.7270/Q2R49PH7
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM162882
PNG
(US9056865, A-9)
Show SMILES Cc1ccc(nc1)-c1cc(ncc1Cl)N1CCC(CC1)NS(C)(=O)=O
Show InChI InChI=1S/C17H21ClN4O2S/c1-12-3-4-16(19-10-12)14-9-17(20-11-15(14)18)22-7-5-13(6-8-22)21-25(2,23)24/h3-4,9-11,13,21H,5-8H2,1-2H3
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n/an/a 75n/an/an/an/an/an/a



Pfizer Inc.

US Patent


Assay Description
For the binding competition assay, 100 μL of Assay Buffer was added to all the wells of a 96 well GF/B filter plate (Millipore MultiScreen-HTS-F...


US Patent US9056865 (2015)


BindingDB Entry DOI: 10.7270/Q2R49PH7
More data for this
Ligand-Target Pair
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