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PubMed code 23074541

Compile data set for download or QSAR
Found 38 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
Smoothened homolog


(Mus musculus)		BDBM50392980
PNG
(CHEMBL2152380)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)N[C@@H](COC2=O)c2ccc(Cl)cc2)cc1 |r,t:12|
Show InChI InChI=1S/C25H26Cl2N2O4/c26-20-10-6-17(7-11-20)15-28-24(31)14-19-4-2-1-3-5-23(30)29-22(16-33-25(19)32)18-8-12-21(27)13-9-18/h1-2,6-13,19,22H,3-5,14-16H2,(H,28,31)(H,29,30)/b2-1+/t19-,22-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced Gli1 transcriptional activity after 48 hrs by RT-PCR analysis

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392980
PNG
(CHEMBL2152380)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)N[C@@H](COC2=O)c2ccc(Cl)cc2)cc1 |r,t:12|
Show InChI InChI=1S/C25H26Cl2N2O4/c26-20-10-6-17(7-11-20)15-28-24(31)14-19-4-2-1-3-5-23(30)29-22(16-33-25(19)32)18-8-12-21(27)13-9-18/h1-2,6-13,19,22H,3-5,14-16H2,(H,28,31)(H,29,30)/b2-1+/t19-,22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(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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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human Shh-induced mouse C3H10T1/2 cell differentiation after 48 hrs by alkaline phosphatase reporter assay

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		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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n/an/a 1.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse Ptch-deficient MEF cells assessed as inhibition of Shh-induced Gli1 transcriptional activity

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Smoothened homolog


(Mus musculus)		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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n/an/a 1.90E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse Ptch-deficient MEF cells assessed as inhibition of Shh-induced Gli-responsive betagalactosidase activity after 30 hrs by B...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Smoothened homolog


(Mus musculus)		BDBM50392980
PNG
(CHEMBL2152380)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)N[C@@H](COC2=O)c2ccc(Cl)cc2)cc1 |r,t:12|
Show InChI InChI=1S/C25H26Cl2N2O4/c26-20-10-6-17(7-11-20)15-28-24(31)14-19-4-2-1-3-5-23(30)29-22(16-33-25(19)32)18-8-12-21(27)13-9-18/h1-2,6-13,19,22H,3-5,14-16H2,(H,28,31)(H,29,30)/b2-1+/t19-,22-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse Ptch-deficient MEF cells assessed as inhibition of Shh-induced Gli-responsive betagalactosidase activity after 30 hrs by B...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392980
PNG
(CHEMBL2152380)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)N[C@@H](COC2=O)c2ccc(Cl)cc2)cc1 |r,t:12|
Show InChI InChI=1S/C25H26Cl2N2O4/c26-20-10-6-17(7-11-20)15-28-24(31)14-19-4-2-1-3-5-23(30)29-22(16-33-25(19)32)18-8-12-21(27)13-9-18/h1-2,6-13,19,22H,3-5,14-16H2,(H,28,31)(H,29,30)/b2-1+/t19-,22-/m0/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse Ptch-deficient MEF cells assessed as inhibition of Shh-induced Gli1 transcriptional activity

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392970
PNG
(CHEMBL2152370)
Show SMILES FC(F)(F)CCCNC(=O)C[C@@H]1C\C=C\CCC(=O)O[C@@H](CNC1=O)c1ccccc1 |r,t:13|
Show InChI InChI=1S/C22H27F3N2O4/c23-22(24,25)12-7-13-26-19(28)14-17-10-5-2-6-11-20(29)31-18(15-27-21(17)30)16-8-3-1-4-9-16/h1-5,8-9,17-18H,6-7,10-15H2,(H,26,28)(H,27,30)/b5-2+/t17-,18-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392964
PNG
(CHEMBL2152364)
Show SMILES C[C@H]1C\C=C/C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)OC[C@H](NC1=O)c1ccccc1 |r,c:3|
Show InChI InChI=1S/C26H29ClN2O4/c1-18-7-5-6-10-21(15-24(30)28-16-19-11-13-22(27)14-12-19)26(32)33-17-23(29-25(18)31)20-8-3-2-4-9-20/h2-6,8-9,11-14,18,21,23H,7,10,15-17H2,1H3,(H,28,30)(H,29,31)/b6-5-/t18-,21-,23-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392976
PNG
(CHEMBL2152376)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)N[C@H](Cc3ccccc3)COC2=O)cc1 |r,t:12|
Show InChI InChI=1S/C26H29ClN2O4/c27-22-13-11-20(12-14-22)17-28-25(31)16-21-9-5-2-6-10-24(30)29-23(18-33-26(21)32)15-19-7-3-1-4-8-19/h1-5,7-8,11-14,21,23H,6,9-10,15-18H2,(H,28,31)(H,29,30)/b5-2+/t21-,23+/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392981
PNG
(CHEMBL2152381)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)N[C@@H](COC2=O)c2ccc(Cl)cn2)cc1 |r,t:12|
Show InChI InChI=1S/C24H25Cl2N3O4/c25-18-8-6-16(7-9-18)13-28-23(31)12-17-4-2-1-3-5-22(30)29-21(15-33-24(17)32)20-11-10-19(26)14-27-20/h1-2,6-11,14,17,21H,3-5,12-13,15H2,(H,28,31)(H,29,30)/b2-1+/t17-,21-/m0/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced Gli1 transcriptional activity after 48 hrs by RT-PCR analysis

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392957
PNG
(CHEMBL2152357)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)N[C@@H](COC2=O)c2ccccc2)cc1 |r,t:12|
Show InChI InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-24(30)15-20-9-5-2-6-10-23(29)28-22(17-32-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,30)(H,28,29)/b5-2+/t20-,22-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392973
PNG
(CHEMBL2152373)
Show SMILES Clc1cccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)O[C@@H](CNC2=O)c2ccccc2)c1 |r,t:13|
Show InChI InChI=1S/C25H27ClN2O4/c26-21-12-7-8-18(14-21)16-27-23(29)15-20-11-5-2-6-13-24(30)32-22(17-28-25(20)31)19-9-3-1-4-10-19/h1-5,7-10,12,14,20,22H,6,11,13,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392979
PNG
(CHEMBL2152379)
Show SMILES Fc1ccc(cc1)[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C\C=C\CCC(=O)N1 |r,t:28|
Show InChI InChI=1S/C25H26ClFN2O4/c26-20-10-6-17(7-11-20)15-28-24(31)14-19-4-2-1-3-5-23(30)29-22(16-33-25(19)32)18-8-12-21(27)13-9-18/h1-2,6-13,19,22H,3-5,14-16H2,(H,28,31)(H,29,30)/b2-1+/t19-,22-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392975
PNG
(CHEMBL2152375)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)N[C@@H](COC2=O)C2CCCCC2)cc1 |r,t:12|
Show InChI InChI=1S/C25H33ClN2O4/c26-21-13-11-18(12-14-21)16-27-24(30)15-20-9-5-2-6-10-23(29)28-22(17-32-25(20)31)19-7-3-1-4-8-19/h2,5,11-14,19-20,22H,1,3-4,6-10,15-17H2,(H,27,30)(H,28,29)/b5-2+/t20-,22-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392962
PNG
(CHEMBL2152362)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\C[C@H](Cc3ccccc3)C(=O)N[C@@H](COC2=O)c2ccccc2)cc1 |r,t:12|
Show InChI InChI=1S/C32H33ClN2O4/c33-28-17-15-24(16-18-28)21-34-30(36)20-27-14-8-7-13-26(19-23-9-3-1-4-10-23)31(37)35-29(22-39-32(27)38)25-11-5-2-6-12-25/h1-12,15-18,26-27,29H,13-14,19-22H2,(H,34,36)(H,35,37)/b8-7+/t26-,27+,29+/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392971
PNG
(CHEMBL2152371)
Show SMILES CC(C)(C)OC(=O)C[C@@H]1C\C=C\CCC(=O)N[C@@H](COC1=O)c1ccccc1 |r,t:10|
Show InChI InChI=1S/C22H29NO5/c1-22(2,3)28-20(25)14-17-12-8-5-9-13-19(24)23-18(15-27-21(17)26)16-10-6-4-7-11-16/h4-8,10-11,17-18H,9,12-15H2,1-3H3,(H,23,24)/b8-5+/t17-,18-/m0/s1
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n/an/a 7.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392972
PNG
(CHEMBL2152372)
Show SMILES CN1C[C@H](OC(=O)CC\C=C\C[C@@H](Cc2ccc(Cl)cc2)C1=O)c1ccccc1 |r,t:9|
Show InChI InChI=1S/C24H26ClNO3/c1-26-17-22(19-8-4-2-5-9-19)29-23(27)11-7-3-6-10-20(24(26)28)16-18-12-14-21(25)15-13-18/h2-6,8-9,12-15,20,22H,7,10-11,16-17H2,1H3/b6-3+/t20-,22-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392959
PNG
(CHEMBL2152359)
Show SMILES C[C@H]1[C@H](OC(=O)CC\C=C\C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C)c1ccccc1 |r,t:8|
Show InChI InChI=1S/C27H31ClN2O4/c1-19-26(21-9-5-3-6-10-21)34-25(32)12-8-4-7-11-22(27(33)30(19)2)17-24(31)29-18-20-13-15-23(28)16-14-20/h3-7,9-10,13-16,19,22,26H,8,11-12,17-18H2,1-2H3,(H,29,31)/b7-4+/t19-,22-,26-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392961
PNG
(CHEMBL2152361)
Show SMILES C[C@H]1C\C=C\C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)OC[C@H](NC1=O)c1ccccc1 |r,t:3|
Show InChI InChI=1S/C26H29ClN2O4/c1-18-7-5-6-10-21(15-24(30)28-16-19-11-13-22(27)14-12-19)26(32)33-17-23(29-25(18)31)20-8-3-2-4-9-20/h2-6,8-9,11-14,18,21,23H,7,10,15-17H2,1H3,(H,28,30)(H,29,31)/b6-5+/t18-,21-,23-/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392976
PNG
(CHEMBL2152376)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)N[C@H](Cc3ccccc3)COC2=O)cc1 |r,t:12|
Show InChI InChI=1S/C26H29ClN2O4/c27-22-13-11-20(12-14-22)17-28-25(31)16-21-9-5-2-6-10-24(30)29-23(18-33-26(21)32)15-19-7-3-1-4-8-19/h1-5,7-8,11-14,21,23H,6,9-10,15-18H2,(H,28,31)(H,29,30)/b5-2+/t21-,23+/m0/s1
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n/an/a 8.10E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse Ptch-deficient MEF cells assessed as inhibition of Shh-induced Gli-responsive betagalactosidase activity after 30 hrs by B...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392976
PNG
(CHEMBL2152376)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)N[C@H](Cc3ccccc3)COC2=O)cc1 |r,t:12|
Show InChI InChI=1S/C26H29ClN2O4/c27-22-13-11-20(12-14-22)17-28-25(31)16-21-9-5-2-6-10-24(30)29-23(18-33-26(21)32)15-19-7-3-1-4-8-19/h1-5,7-8,11-14,21,23H,6,9-10,15-18H2,(H,28,31)(H,29,30)/b5-2+/t21-,23+/m0/s1
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n/an/a 8.80E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse Ptch-deficient MEF cells assessed as inhibition of Shh-induced Gli1 transcriptional activity

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392977
PNG
(CHEMBL2152377)
Show SMILES CCCC[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C\C=C\CCC(=O)N1 |r,t:24|
Show InChI InChI=1S/C23H31ClN2O4/c1-2-3-8-20-16-30-23(29)18(7-5-4-6-9-21(27)26-20)14-22(28)25-15-17-10-12-19(24)13-11-17/h4-5,10-13,18,20H,2-3,6-9,14-16H2,1H3,(H,25,28)(H,26,27)/b5-4+/t18-,20+/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392955
PNG
(CHEMBL2152355)
Show SMILES C[C@H]1NC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C\C=C\CCC(=O)O[C@@H]1c1ccccc1 |r,t:20|
Show InChI InChI=1S/C26H29ClN2O4/c1-18-25(20-8-4-2-5-9-20)33-24(31)11-7-3-6-10-21(26(32)29-18)16-23(30)28-17-19-12-14-22(27)15-13-19/h2-6,8-9,12-15,18,21,25H,7,10-11,16-17H2,1H3,(H,28,30)(H,29,32)/b6-3+/t18-,21+,25+/m1/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392965
PNG
(CHEMBL2152365)
Show SMILES C[C@H]1[C@H](OC(=O)CCCCC[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)N1C)c1ccccc1 |r|
Show InChI InChI=1S/C27H33ClN2O4/c1-19-26(21-9-5-3-6-10-21)34-25(32)12-8-4-7-11-22(27(33)30(19)2)17-24(31)29-18-20-13-15-23(28)16-14-20/h3,5-6,9-10,13-16,19,22,26H,4,7-8,11-12,17-18H2,1-2H3,(H,29,31)/t19-,22-,26-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392954
PNG
(CHEMBL2152354)
Show SMILES C[C@@H]1NC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C\C=C\CCC(=O)O[C@@H]1c1ccccc1 |r,t:20|
Show InChI InChI=1S/C26H29ClN2O4/c1-18-25(20-8-4-2-5-9-20)33-24(31)11-7-3-6-10-21(26(32)29-18)16-23(30)28-17-19-12-14-22(27)15-13-19/h2-6,8-9,12-15,18,21,25H,7,10-11,16-17H2,1H3,(H,28,30)(H,29,32)/b6-3+/t18-,21-,25-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392956
PNG
(CHEMBL2152356)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)OC[C@@H]3CCCN3C2=O)cc1 |r,t:12|
Show InChI InChI=1S/C22H27ClN2O4/c23-18-10-8-16(9-11-18)14-24-20(26)13-17-5-2-1-3-7-21(27)29-15-19-6-4-12-25(19)22(17)28/h1-2,8-11,17,19H,3-7,12-15H2,(H,24,26)/b2-1+/t17-,19-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392960
PNG
(CHEMBL2152360)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)N[C@H](COC2=O)c2ccccc2)cc1 |r,t:12|
Show InChI InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-24(30)15-20-9-5-2-6-10-23(29)28-22(17-32-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,30)(H,28,29)/b5-2+/t20-,22+/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392978
PNG
(CHEMBL2152378)
Show SMILES CC(C)[C@@H]1COC(=O)[C@H](CC(=O)NCc2ccc(Cl)cc2)C\C=C\CCC(=O)N1 |r,t:23|
Show InChI InChI=1S/C22H29ClN2O4/c1-15(2)19-14-29-22(28)17(6-4-3-5-7-20(26)25-19)12-21(27)24-13-16-8-10-18(23)11-9-16/h3-4,8-11,15,17,19H,5-7,12-14H2,1-2H3,(H,24,27)(H,25,26)/b4-3+/t17-,19-/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392974
PNG
(CHEMBL2152374)
Show SMILES Clc1ccc(CNC(=O)CN2C\C=C\CCC(=O)N[C@@H](COC2=O)c2ccccc2)cc1 |r,t:12|
Show InChI InChI=1S/C24H26ClN3O4/c25-20-12-10-18(11-13-20)15-26-23(30)16-28-14-6-2-5-9-22(29)27-21(17-32-24(28)31)19-7-3-1-4-8-19/h1-4,6-8,10-13,21H,5,9,14-17H2,(H,26,30)(H,27,29)/b6-2+/t21-/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50311527
PNG
((S,E)-N-(4-chlorobenzyl)-2-(5,12-dioxo-1-oxa-4-aza...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)OCCNC2=O)cc1 |r,t:12|
Show InChI InChI=1S/C19H23ClN2O4/c20-16-8-6-14(7-9-16)13-22-17(23)12-15-4-2-1-3-5-18(24)26-11-10-21-19(15)25/h1-2,6-9,15H,3-5,10-13H2,(H,21,25)(H,22,23)/b2-1+/t15-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392963
PNG
(CHEMBL2152363)
Show SMILES CC(C)N[C@H]1C\C=C\C[C@@H](CC(=O)NCc2ccc(Cl)cc2)C(=O)NC[C@H](OC1=O)c1ccccc1 |r,t:6|
Show InChI InChI=1S/C28H34ClN3O4/c1-19(2)32-24-11-7-6-10-22(16-26(33)30-17-20-12-14-23(29)15-13-20)27(34)31-18-25(36-28(24)35)21-8-4-3-5-9-21/h3-9,12-15,19,22,24-25,32H,10-11,16-18H2,1-2H3,(H,30,33)(H,31,34)/b7-6+/t22-,24-,25-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Sonic hedgehog protein


(Homo sapiens (Human))		BDBM50249181
PNG
(CHEMBL473392 | N-(4-chlorobenzyl)-2-((2R,6S,E)-5,1...)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)O[C@@H](CNC2=O)c2ccccc2)cc1 |r,t:12|
Show InChI InChI=1S/C25H27ClN2O4/c26-21-13-11-18(12-14-21)16-27-23(29)15-20-9-5-2-6-10-24(30)32-22(17-28-25(20)31)19-7-3-1-4-8-19/h1-5,7-8,11-14,20,22H,6,9-10,15-17H2,(H,27,29)(H,28,31)/b5-2+/t20-,22-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of human Shh-induced mouse C3H10T1/2 cell differentiation after 48 hrs by alkaline phosphatase reporter assay

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392966
PNG
(CHEMBL2152366)
Show SMILES Clc1ccc(CNC(=O)C[C@H](CC=C)C(=O)NC[C@H](OC(=O)CCC=C)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C27H31ClN2O4/c1-3-5-12-26(32)34-24(21-10-7-6-8-11-21)19-30-27(33)22(9-4-2)17-25(31)29-18-20-13-15-23(28)16-14-20/h3-4,6-8,10-11,13-16,22,24H,1-2,5,9,12,17-19H2,(H,29,31)(H,30,33)/t22-,24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392968
PNG
(CHEMBL2152368)
Show SMILES CC(=O)N[C@@H]1C\C=C\CCC(=O)N[C@@H](COC1=O)c1ccccc1 |r,t:6|
Show InChI InChI=1S/C18H22N2O4/c1-13(21)19-15-10-6-3-7-11-17(22)20-16(12-24-18(15)23)14-8-4-2-5-9-14/h2-6,8-9,15-16H,7,10-12H2,1H3,(H,19,21)(H,20,22)/b6-3+/t15-,16+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392958
PNG
(CHEMBL2152358)
Show SMILES Clc1ccc(CNC(=O)C[C@@H]2C\C=C\CCC(=O)N[C@H]3[C@H](Cc4ccccc34)OC2=O)cc1 |r,t:12|
Show InChI InChI=1S/C26H27ClN2O4/c27-20-12-10-17(11-13-20)16-28-24(31)15-19-7-2-1-3-9-23(30)29-25-21-8-5-4-6-18(21)14-22(25)33-26(19)32/h1-2,4-6,8,10-13,19,22,25H,3,7,9,14-16H2,(H,28,31)(H,29,30)/b2-1+/t19-,22-,25+/m0/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392967
PNG
(CHEMBL2152367)
Show SMILES C[C@@H]1C\C=C\CCC(=O)N[C@@H](COC1=O)c1ccccc1 |r,t:3|
Show InChI InChI=1S/C17H21NO3/c1-13-8-4-2-7-11-16(19)18-15(12-21-17(13)20)14-9-5-3-6-10-14/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,18,19)/b4-2+/t13-,15+/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)		BDBM50392969
PNG
(CHEMBL2152369)
Show SMILES CN1CCN(CC1)C(=O)C[C@@H]1C\C=C\CCC(=O)O[C@@H](CNC1=O)c1ccccc1 |r,t:13|
Show InChI InChI=1S/C23H31N3O4/c1-25-12-14-26(15-13-25)21(27)16-19-10-6-3-7-11-22(28)30-20(17-24-23(19)29)18-8-4-2-5-9-18/h2-6,8-9,19-20H,7,10-17H2,1H3,(H,24,29)/b6-3+/t19-,20-/m0/s1
PDB

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PubMed
n/an/a>2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Smo in mouse C3H10T1/2 cells assessed as inhibition of human Shh-induced cell differentiation after 48 hrs by alkaline phosphatase repo...

ACS Med Chem Lett 3: 808-813 (2012)


Article DOI: 10.1021/ml300172p
BindingDB Entry DOI: 10.7270/Q26111D0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%