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PubMed code 21592788

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sonic hedgehog protein


(Mus musculus (Mouse))		BDBM50249519
PNG
(CHEMBL480889 | N-((3S,5S)-1-(benzo[d][1,3]dioxol-5...)
Show SMILES COc1cccc(CN([C@H]2C[C@H](N(Cc3ccc4OCOc4c3)C2)C(=O)N2CCNCC2)C(=O)CC(C)(C)C)c1 |r|
Show InChI InChI=1S/C31H42N4O5/c1-31(2,3)17-29(36)35(19-22-6-5-7-25(14-22)38-4)24-16-26(30(37)33-12-10-32-11-13-33)34(20-24)18-23-8-9-27-28(15-23)40-21-39-27/h5-9,14-15,24,26,32H,10-13,16-21H2,1-4H3/t24-,26-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



UMR 7200 CNRS-Universit£ de Strasbourg Facult£ de Pharmacie

Curated by ChEMBL


Assay Description
Inhibition of SHH pathway in mouse Shh Light2 cells after 40 hrs by Gli-dependent luciferase reporter gene assay

Bioorg Med Chem Lett 21: 3608-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.103
BindingDB Entry DOI: 10.7270/Q28C9WM4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))		BDBM50249519
PNG
(CHEMBL480889 | N-((3S,5S)-1-(benzo[d][1,3]dioxol-5...)
Show SMILES COc1cccc(CN([C@H]2C[C@H](N(Cc3ccc4OCOc4c3)C2)C(=O)N2CCNCC2)C(=O)CC(C)(C)C)c1 |r|
Show InChI InChI=1S/C31H42N4O5/c1-31(2,3)17-29(36)35(19-22-6-5-7-25(14-22)38-4)24-16-26(30(37)33-12-10-32-11-13-33)34(20-24)18-23-8-9-27-28(15-23)40-21-39-27/h5-9,14-15,24,26,32H,10-13,16-21H2,1-4H3/t24-,26-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



UMR 7200 CNRS-Universit£ de Strasbourg Facult£ de Pharmacie

Curated by ChEMBL


Assay Description
Inhibition of N-terminal SHH activated pathway in mouse C3H10T1/2 cells assessed as SAG-induced cell differentiation by alkaline phosphatase assay

Bioorg Med Chem Lett 21: 3608-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.103
BindingDB Entry DOI: 10.7270/Q28C9WM4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))		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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KEGG
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n/an/a 300n/an/an/an/an/an/a



UMR 7200 CNRS-Universit£ de Strasbourg Facult£ de Pharmacie

Curated by ChEMBL


Assay Description
Inhibition of SHH pathway in mouse Shh Light2 cells after 40 hrs by Gli-dependent luciferase reporter gene assay

Bioorg Med Chem Lett 21: 3608-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.103
BindingDB Entry DOI: 10.7270/Q28C9WM4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))		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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KEGG
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n/an/a 600n/an/an/an/an/an/a



UMR 7200 CNRS-Universit£ de Strasbourg Facult£ de Pharmacie

Curated by ChEMBL


Assay Description
Inhibition of N-terminal SHH activated pathway in mouse C3H10T1/2 cells assessed as SAG-induced cell differentiation by alkaline phosphatase assay

Bioorg Med Chem Lett 21: 3608-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.103
BindingDB Entry DOI: 10.7270/Q28C9WM4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))		BDBM50347600
PNG
(CHEMBL1803109)
Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1CCCCN1 |r,t:8|
Show InChI InChI=1S/C26H43NO/c1-17(24-6-4-5-15-27-24)21-9-10-22-20-8-7-18-16-19(28)11-13-25(18,2)23(20)12-14-26(21,22)3/h7,17,19-24,27-28H,4-6,8-16H2,1-3H3/t17-,19-,20-,21+,22-,23-,24-,25-,26+/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



UMR 7200 CNRS-Universit£ de Strasbourg Facult£ de Pharmacie

Curated by ChEMBL


Assay Description
Inhibition of SHH pathway in mouse Shh Light2 cells after 40 hrs by Gli-dependent luciferase reporter gene assay

Bioorg Med Chem Lett 21: 3608-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.103
BindingDB Entry DOI: 10.7270/Q28C9WM4
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Mus musculus (Mouse))		BDBM50347600
PNG
(CHEMBL1803109)
Show SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H]1CCCCN1 |r,t:8|
Show InChI InChI=1S/C26H43NO/c1-17(24-6-4-5-15-27-24)21-9-10-22-20-8-7-18-16-19(28)11-13-25(18,2)23(20)12-14-26(21,22)3/h7,17,19-24,27-28H,4-6,8-16H2,1-3H3/t17-,19-,20-,21+,22-,23-,24-,25-,26+/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



UMR 7200 CNRS-Universit£ de Strasbourg Facult£ de Pharmacie

Curated by ChEMBL


Assay Description
Inhibition of N-terminal SHH activated pathway in mouse C3H10T1/2 cells assessed as SAG-induced cell differentiation by alkaline phosphatase assay

Bioorg Med Chem Lett 21: 3608-12 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.103
BindingDB Entry DOI: 10.7270/Q28C9WM4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%