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Compile Data Set for Download or QSAR

Found 1077 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))
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 |r|
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 |r,c:32,t:18|
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
Smoothened homolog


(Mus musculus)
BDBM50320369
PNG
((R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phth...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H23F3N4O/c1-18-17-33(26(35)20-7-3-2-4-8-20)15-16-34(18)25-23-10-6-5-9-22(23)24(31-32-25)19-11-13-21(14-12-19)27(28,29)30/h2-14,18H,15-17H2,1H3/t18-/m1/s1
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n/an/a 0.00200n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse cloned Smo receptor expressed in NIH-3T3 cells co expressing Gli1 binding site after 15 hrs by luciferase reporter gene ...


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394402
PNG
(CHEMBL2160072)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2c1 |r|
Show InChI InChI=1S/C30H28ClN5O/c1-19-17-36(18-20(2)37-19)24-9-10-25-22(14-24)12-13-32-29(25)34-23-8-11-27(31)26(15-23)30-33-16-28(35-30)21-6-4-3-5-7-21/h3-16,19-20H,17-18H2,1-2H3,(H,32,34)(H,33,35)/t19-,20+
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n/an/a 0.100n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394403
PNG
(CHEMBL2160074)
Show SMILES C[C@@H]1CN(CCO1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2c1 |r|
Show InChI InChI=1S/C29H26ClN5O/c1-19-18-35(13-14-36-19)23-8-9-24-21(15-23)11-12-31-28(24)33-22-7-10-26(30)25(16-22)29-32-17-27(34-29)20-5-3-2-4-6-20/h2-12,15-17,19H,13-14,18H2,1H3,(H,31,33)(H,32,34)/t19-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394407
PNG
(CHEMBL2160077)
Show SMILES Clc1ccc(Nc2nccc3cc(ccc23)N2CCOCC2)cc1-c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C28H24ClN5O/c29-25-9-6-21(17-24(25)28-31-18-26(33-28)19-4-2-1-3-5-19)32-27-23-8-7-22(16-20(23)10-11-30-27)34-12-14-35-15-13-34/h1-11,16-18H,12-15H2,(H,30,32)(H,31,33)
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394398
PNG
(CHEMBL2160068)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2n1 |r|
Show InChI InChI=1S/C29H27ClN6O/c1-18-16-36(17-19(2)37-18)27-11-9-22-25(34-27)12-13-31-28(22)33-21-8-10-24(30)23(14-21)29-32-15-26(35-29)20-6-4-3-5-7-20/h3-15,18-19H,16-17H2,1-2H3,(H,31,33)(H,32,35)/t18-,19+
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n/an/a 0.200n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394395
PNG
(CHEMBL2160078)
Show SMILES Cc1ccc(NC(=O)c2ccc(cc2)N2CCOCC2)cc1-c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C27H26N4O2/c1-19-7-10-22(17-24(19)26-28-18-25(30-26)20-5-3-2-4-6-20)29-27(32)21-8-11-23(12-9-21)31-13-15-33-16-14-31/h2-12,17-18H,13-16H2,1H3,(H,28,30)(H,29,32)
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n/an/a 0.200n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394400
PNG
(CHEMBL2160070)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)cccc2n1 |r|
Show InChI InChI=1S/C30H28ClN5O/c1-19-17-36(18-20(2)37-19)29-14-12-23-26(9-6-10-27(23)34-29)33-22-11-13-25(31)24(15-22)30-32-16-28(35-30)21-7-4-3-5-8-21/h3-16,19-20,33H,17-18H2,1-2H3,(H,32,35)/t19-,20+
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n/an/a 0.300n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394401
PNG
(CHEMBL2160071)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)ccnc2c1 |r|
Show InChI InChI=1S/C30H28ClN5O/c1-19-17-36(18-20(2)37-19)23-9-10-24-27(12-13-32-28(24)15-23)34-22-8-11-26(31)25(14-22)30-33-16-29(35-30)21-6-4-3-5-7-21/h3-16,19-20H,17-18H2,1-2H3,(H,32,34)(H,33,35)/t19-,20+
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n/an/a 0.400n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320340
PNG
((R)-(3-methyl-4-(4-p-tolylphthalazin-1-yl)piperazi...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(C)cc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H26N4O/c1-19-12-14-21(15-13-19)25-23-10-6-7-11-24(23)26(29-28-25)31-17-16-30(18-20(31)2)27(32)22-8-4-3-5-9-22/h3-15,20H,16-18H2,1-2H3/t20-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394396
PNG
(CHEMBL2160079)
Show SMILES COc1cc(OC)cc(c1)C(=O)Nc1ccc(C)c(c1)-c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C25H23N3O3/c1-16-9-10-19(27-25(29)18-11-20(30-2)14-21(12-18)31-3)13-22(16)24-26-15-23(28-24)17-7-5-4-6-8-17/h4-15H,1-3H3,(H,26,28)(H,27,29)
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n/an/a 0.600n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394397
PNG
(CHEMBL2160067)
Show SMILES C[C@@H]1CN(CCO1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2n1 |r|
Show InChI InChI=1S/C28H25ClN6O/c1-18-17-35(13-14-36-18)26-10-8-21-24(33-26)11-12-30-27(21)32-20-7-9-23(29)22(15-20)28-31-16-25(34-28)19-5-3-2-4-6-19/h2-12,15-16,18H,13-14,17H2,1H3,(H,30,32)(H,31,34)/t18-/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394405
PNG
(CHEMBL2160076)
Show SMILES Clc1ccc(Nc2nccc3cc(ccc23)N2CCCCC2)cc1-c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C29H26ClN5/c30-26-12-9-22(18-25(26)29-32-19-27(34-29)20-7-3-1-4-8-20)33-28-24-11-10-23(17-21(24)13-14-31-28)35-15-5-2-6-16-35/h1,3-4,7-14,17-19H,2,5-6,15-16H2,(H,31,33)(H,32,34)
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n/an/a 0.600n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320341
PNG
((R)-(4-(4-(4-chlorophenyl)phthalazin-1-yl)-3-methy...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(Cl)cc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H23ClN4O/c1-18-17-30(26(32)20-7-3-2-4-8-20)15-16-31(18)25-23-10-6-5-9-22(23)24(28-29-25)19-11-13-21(27)14-12-19/h2-14,18H,15-17H2,1H3/t18-/m1/s1
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n/an/a 0.700n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50323147
PNG
((R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyri...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccncc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H22F3N5O/c1-17-16-33(25(35)19-5-3-2-4-6-19)13-14-34(17)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse cloned Smo receptor expressed in NIH-3T3 cells co expressing Gli1 binding site after 15 hrs by luciferase reporter gene ...


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50323147
PNG
((R)-(3-methyl-4-(1-(4-(trifluoromethyl)phenyl)pyri...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccncc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H22F3N5O/c1-17-16-33(25(35)19-5-3-2-4-6-19)13-14-34(17)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269112
PNG
(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(N)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H30N6/c1-27(2,28)21-12-13-25(29-19-21)32-14-16-33(17-15-32)26-23-11-7-6-10-22(23)24(30-31-26)18-20-8-4-3-5-9-20/h3-13,19H,14-18,28H2,1-2H3
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50293788
PNG
(CHEMBL538867 | N-((2S,3R,3aS,3'R,4a'R,6S,6a'R,6b'S...)
Show SMILES C[C@@H]1[C@@H]2NC[C@@H](C)C[C@H]2O[C@]11CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC2=C(C)C1)NS(C)(=O)=O |r,t:31|
Show InChI InChI=1S/C29H48N2O3S/c1-17-12-26-27(30-16-17)19(3)29(34-26)11-9-22-23-7-6-20-13-21(31-35(5,32)33)8-10-28(20,4)25(23)14-24(22)18(2)15-29/h17,19-23,25-27,30-31H,6-16H2,1-5H3/t17-,19+,20+,21+,22-,23-,25-,26+,27-,28-,29-/m0/s1
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Infinity Pharmaceuticals, Inc

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SMO expressed in mouse C3H10T1/2 cells assessed as inhibition of association of BODIPY-cyclopamine


J Med Chem 52: 4400-18 (2009)


Article DOI: 10.1021/jm900305z
BindingDB Entry DOI: 10.7270/Q2CC10QM
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
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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Duke University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse Shh-Light 2 cells assessed as inhibition of Shh-induced Gli1-reporter activity after 2 days by dual-luciferase re...


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)
Smoothened homolog


(Mus musculus)
BDBM50394403
PNG
(CHEMBL2160074)
Show SMILES C[C@@H]1CN(CCO1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2c1 |r|
Show InChI InChI=1S/C29H26ClN5O/c1-19-18-35(13-14-36-19)23-8-9-24-21(15-23)11-12-31-28(24)33-22-7-10-26(30)25(16-22)29-32-17-27(34-29)20-5-3-2-4-6-20/h2-12,15-17,19H,13-14,18H2,1H3,(H,31,33)(H,32,34)/t19-/m1/s1
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prio...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394397
PNG
(CHEMBL2160067)
Show SMILES C[C@@H]1CN(CCO1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2n1 |r|
Show InChI InChI=1S/C28H25ClN6O/c1-18-17-35(13-14-36-18)26-10-8-21-24(33-26)11-12-30-27(21)32-20-7-9-23(29)22(15-20)28-31-16-25(34-28)19-5-3-2-4-6-19/h2-12,15-16,18H,13-14,17H2,1H3,(H,30,32)(H,31,34)/t18-/m1/s1
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at mouse Smo expressed in CHO cells assessed as inhibition of BODIPY-cyclopamine binding after 4 hrs by fluorescence assay


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394404
PNG
(CHEMBL2160073)
Show SMILES Clc1ccc(Nc2nccc3cc(ccc23)N2CCS(=O)(=O)CC2)cc1-c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C28H24ClN5O2S/c29-25-9-6-21(17-24(25)28-31-18-26(33-28)19-4-2-1-3-5-19)32-27-23-8-7-22(16-20(23)10-11-30-27)34-12-14-37(35,36)15-13-34/h1-11,16-18H,12-15H2,(H,30,32)(H,31,33)
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320358
PNG
((R)-(3-methyl-4-(4-phenylphthalazin-1-yl)piperazin...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccccc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H24N4O/c1-19-18-29(26(31)21-12-6-3-7-13-21)16-17-30(19)25-23-15-9-8-14-22(23)24(27-28-25)20-10-4-2-5-11-20/h2-15,19H,16-18H2,1H3/t19-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320358
PNG
((R)-(3-methyl-4-(4-phenylphthalazin-1-yl)piperazin...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccccc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C26H24N4O/c1-19-18-29(26(31)21-12-6-3-7-13-21)16-17-30(19)25-23-15-9-8-14-22(23)24(27-28-25)20-10-4-2-5-11-20/h2-15,19H,16-18H2,1H3/t19-/m1/s1
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320339
PNG
((R)-(4-(4-(4-cyclopropylphenyl)phthalazin-1-yl)-3-...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C2CC2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C29H28N4O/c1-20-19-32(29(34)24-7-3-2-4-8-24)17-18-33(20)28-26-10-6-5-9-25(26)27(30-31-28)23-15-13-22(14-16-23)21-11-12-21/h2-10,13-16,20-21H,11-12,17-19H2,1H3/t20-/m1/s1
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AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
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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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay


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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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Smo expressed in mouse NIH/3T3 cells after 20 hrs by Gli reporter gene assay


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)
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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n/an/a 2.60n/an/an/an/an/an/a



Duke University Medical Center

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse Shh-Light 2 cells assessed as inhibition of Shh-induced Gli1-reporter activity after 2 days by dual-luciferase re...


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
Smoothened homolog


(Mus musculus)
BDBM50394407
PNG
(CHEMBL2160077)
Show SMILES Clc1ccc(Nc2nccc3cc(ccc23)N2CCOCC2)cc1-c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C28H24ClN5O/c29-25-9-6-21(17-24(25)28-31-18-26(33-28)19-4-2-1-3-5-19)32-27-23-8-7-22(16-20(23)10-11-30-27)34-12-14-35-15-13-34/h1-11,16-18H,12-15H2,(H,30,32)(H,31,33)
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Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prio...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320336
PNG
((R)-(4-(4-(4-(hydroxymethyl)phenyl)phthalazin-1-yl...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(CO)cc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H26N4O2/c1-19-17-30(27(33)22-7-3-2-4-8-22)15-16-31(19)26-24-10-6-5-9-23(24)25(28-29-26)21-13-11-20(18-32)12-14-21/h2-14,19,32H,15-18H2,1H3/t19-/m1/s1
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Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268313
PNG
(2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320336
PNG
((R)-(4-(4-(4-(hydroxymethyl)phenyl)phthalazin-1-yl...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(CO)cc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H26N4O2/c1-19-17-30(27(33)22-7-3-2-4-8-22)15-16-31(19)26-24-10-6-5-9-23(24)25(28-29-26)21-13-11-20(18-32)12-14-21/h2-14,19,32H,15-18H2,1H3/t19-/m1/s1
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AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320369
PNG
((R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phth...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H23F3N4O/c1-18-17-33(26(35)20-7-3-2-4-8-20)15-16-34(18)25-23-10-6-5-9-22(23)24(31-32-25)19-11-13-21(14-12-19)27(28,29)30/h2-14,18H,15-17H2,1H3/t18-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320369
PNG
((R)-(3-methyl-4-(4-(4-(trifluoromethyl)phenyl)phth...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H23F3N4O/c1-18-17-33(26(35)20-7-3-2-4-8-20)15-16-34(18)25-23-10-6-5-9-22(23)24(31-32-25)19-11-13-21(14-12-19)27(28,29)30/h2-14,18H,15-17H2,1H3/t18-/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50323146
PNG
((R)-(3-methyl-4-(1-phenylpyrido[3,4-d]pyridazin-4-...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccccc2)c2ccncc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C25H23N5O/c1-18-17-29(25(31)20-10-6-3-7-11-20)14-15-30(18)24-22-16-26-13-12-21(22)23(27-28-24)19-8-4-2-5-9-19/h2-13,16,18H,14-15,17H2,1H3/t18-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at mouse cloned Smo receptor expressed in NIH-3T3 cells co expressing Gli1 binding site after 15 hrs by luciferase reporter gene ...


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50352418
PNG
(CHEMBL1823863)
Show SMILES Cn1c(nc2ccccc12)-c1noc(n1)N1CCN(CC1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C21H27N7O2/c1-26-17-10-6-5-9-16(17)23-19(26)18-24-21(30-25-18)28-13-11-27(12-14-28)20(29)22-15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,22,29)
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of Bodipy-labelled cyclopamine from Smo expressed in COS-1 cells in presence of 2% FBS after 4 to 6 hrs by FACS flow cytometric analysis


Bioorg Med Chem Lett 21: 5274-82 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.031
BindingDB Entry DOI: 10.7270/Q2MC90DS
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50249520
PNG
(CHEMBL516246 | N-(4-chloro-3-(5-(dimethylamino)-1H...)
Show SMILES COc1cc(OC)cc(c1)C(=O)Nc1ccc(Cl)c(c1)-c1nc2ccc(cc2[nH]1)N(C)C
Show InChI InChI=1S/C24H23ClN4O3/c1-29(2)16-6-8-21-22(12-16)28-23(27-21)19-11-15(5-7-20(19)25)26-24(30)14-9-17(31-3)13-18(10-14)32-4/h5-13H,1-4H3,(H,26,30)(H,27,28)
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n/an/a 3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394402
PNG
(CHEMBL2160072)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2c1 |r|
Show InChI InChI=1S/C30H28ClN5O/c1-19-17-36(18-20(2)37-19)24-9-10-25-22(14-24)12-13-32-29(25)34-23-8-11-27(31)26(15-23)30-33-16-28(35-30)21-6-4-3-5-7-21/h3-16,19-20H,17-18H2,1-2H3,(H,32,34)(H,33,35)/t19-,20+
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n/an/a 3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 25 nM Ag1.5-induced Gli expression incubated for 30 mins prio...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50394399
PNG
(CHEMBL2160069)
Show SMILES C[C@H]1CN(C[C@@H](C)O1)c1cnc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)cccc2n1 |r|
Show InChI InChI=1S/C29H27ClN6O/c1-18-16-36(17-19(2)37-18)27-15-31-28-24(9-6-10-25(28)34-27)33-21-11-12-23(30)22(13-21)29-32-14-26(35-29)20-7-4-3-5-8-20/h3-15,18-19,33H,16-17H2,1-2H3,(H,32,35)/t18-,19+
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n/an/a 3n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at Smo in mouse TM3 cells expressing Hh12 assessed as inhibition of 1 nM Ag1.5-induced Gli expression incubated for 30 mins prior...


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320335
PNG
((R)-4-(4-(4-benzoyl-2-methylpiperazin-1-yl)phthala...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(cc2)C#N)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C27H23N5O/c1-19-18-31(27(33)22-7-3-2-4-8-22)15-16-32(19)26-24-10-6-5-9-23(24)25(29-30-26)21-13-11-20(17-28)12-14-21/h2-14,19H,15-16,18H2,1H3/t19-/m1/s1
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n/an/a 3.10n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320345
PNG
((S)-(2-methyl-4-(4-p-tolylphthalazin-1-yl)piperazi...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccccc1)c1nnc(-c2ccc(C)cc2)c2ccccc12 |r|
Show InChI InChI=1S/C27H26N4O/c1-19-12-14-21(15-13-19)25-23-10-6-7-11-24(23)26(29-28-25)30-16-17-31(20(2)18-30)27(32)22-8-4-3-5-9-22/h3-15,20H,16-18H2,1-2H3/t20-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50323132
PNG
((R)-4-(4-(4-benzoyl-2-methylpiperazin-1-yl)phthala...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(-c2ccc(OC(C)=O)cc2)c2ccccc12)C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C28H26N4O3/c1-19-18-31(28(34)22-8-4-3-5-9-22)16-17-32(19)27-25-11-7-6-10-24(25)26(29-30-27)21-12-14-23(15-13-21)35-20(2)33/h3-15,19H,16-18H2,1-2H3/t19-/m1/s1
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n/an/a 3.30n/an/an/an/an/an/a



Amgen, Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at human Smo receptor in HEPM cells assessed as inhibition of Gli expression after 24 hrs by quantigene assay


Bioorg Med Chem Lett 20: 4607-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.006
BindingDB Entry DOI: 10.7270/Q2H13268
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320342
PNG
((S)-(2-methyl-4-(4-(4-(trifluoromethyl)phenyl)phth...)
Show SMILES C[C@H]1CN(CCN1C(=O)c1ccccc1)c1nnc(-c2ccc(cc2)C(F)(F)F)c2ccccc12 |r|
Show InChI InChI=1S/C27H23F3N4O/c1-18-17-33(15-16-34(18)26(35)20-7-3-2-4-8-20)25-23-10-6-5-9-22(23)24(31-32-25)19-11-13-21(14-12-19)27(28,29)30/h2-14,18H,15-17H2,1H3/t18-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50349262
PNG
(CHEMBL1807225 | CHEMBL1813106)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum


Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50394397
PNG
(CHEMBL2160067)
Show SMILES C[C@@H]1CN(CCO1)c1ccc2c(Nc3ccc(Cl)c(c3)-c3nc(c[nH]3)-c3ccccc3)nccc2n1 |r|
Show InChI InChI=1S/C28H25ClN6O/c1-18-17-35(13-14-36-18)26-10-8-21-24(33-26)11-12-30-27(21)32-20-7-9-23(29)22(15-20)28-31-16-25(34-28)19-5-3-2-4-6-19/h2-12,15-16,18H,13-14,17H2,1H3,(H,30,32)(H,31,34)/t18-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation

Curated by ChEMBL


Assay Description
Antagonist activity at human Smo expressed in CHO cells assessed as inhibition of BODIPY-cyclopamine binding after 4 hrs by fluorescence assay


Bioorg Med Chem Lett 22: 6573-6 (2012)


Article DOI: 10.1016/j.bmcl.2012.09.013
BindingDB Entry DOI: 10.7270/Q2RB75PK
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50277330
PNG
((S)-6-methyl-N-(2-((4-methylthiazol-2-yl)methylami...)
Show SMILES Cc1csc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(cc4)C(F)(F)F)cc3C2)n1 |r|
Show InChI InChI=1S/C29H26F3N3OS/c1-17-4-3-5-25(27(17)19-6-9-22(10-7-19)29(30,31)32)28(36)35-23-11-8-20-12-24(14-21(20)13-23)33-15-26-34-18(2)16-37-26/h3-11,13,16,24,33H,12,14-15H2,1-2H3,(H,35,36)/t24-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity at mouse Smo receptor expressed in CHO cells by [3H]Hh-Ag binding assay


Bioorg Med Chem Lett 19: 328-31 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.096
BindingDB Entry DOI: 10.7270/Q29887ZN
More data for this
Ligand-Target Pair
G-protein- coupled-like receptor Smoothened (Smo)


(Homo sapiens (Human))
BDBM50320355
PNG
(CHEMBL1085503 | phenyl(4-(4-p-tolylphthalazin-1-yl...)
Show SMILES Cc1ccc(cc1)-c1nnc(N2CCN(CC2)C(=O)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H24N4O/c1-19-11-13-20(14-12-19)24-22-9-5-6-10-23(22)25(28-27-24)29-15-17-30(18-16-29)26(31)21-7-3-2-4-8-21/h2-14H,15-18H2,1H3
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n/an/a 4.40n/an/an/an/an/an/a



AMGEN

Curated by ChEMBL


Assay Description
Inhibition of human SMO expressed in HEPM cells


Bioorg Med Chem Lett 20: 3618-22 (2010)


Article DOI: 10.1016/j.bmcl.2010.04.110
BindingDB Entry DOI: 10.7270/Q2WQ03ZQ
More data for this
Ligand-Target Pair
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