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PubMed code 30025349

Compile data set for download or QSAR
Found 25 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)
BDBM50468707
PNG
(CHEMBL4290935)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OCc3ccccc3)c(OCc3ccccc3)c1)c2=O
Show InChI InChI=1S/C31H26O6/c1-33-24-16-28(34-2)30-29(17-24)37-20-25(31(30)32)23-13-14-26(35-18-21-9-5-3-6-10-21)27(15-23)36-19-22-11-7-4-8-12-22/h3-17,20H,18-19H2,1-2H3
PDB

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n/an/a 290n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468718
PNG
(CHEMBL4290044)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OC)c(OCc3ccc(cc3)C(F)(F)F)c1)c2=O
Show InChI InChI=1S/C26H21F3O6/c1-31-18-11-22(33-3)24-23(12-18)35-14-19(25(24)30)16-6-9-20(32-2)21(10-16)34-13-15-4-7-17(8-5-15)26(27,28)29/h4-12,14H,13H2,1-3H3
PDB

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UniChem
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n/an/a 2.58E+3n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468709
PNG
(CHEMBL4285647)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OC)c(OCC=C(C)C)c1)c2=O
Show InChI InChI=1S/C23H24O6/c1-14(2)8-9-28-19-10-15(6-7-18(19)26-4)17-13-29-21-12-16(25-3)11-20(27-5)22(21)23(17)24/h6-8,10-13H,9H2,1-5H3
PDB

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n/an/a 2.87E+3n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468720
PNG
(CHEMBL4293248)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OCc3ccc(cc3)C(F)(F)F)c(OC)c1)c2=O
Show InChI InChI=1S/C26H21F3O6/c1-31-18-11-22(33-3)24-23(12-18)35-14-19(25(24)30)16-6-9-20(21(10-16)32-2)34-13-15-4-7-17(8-5-15)26(27,28)29/h4-12,14H,13H2,1-3H3
PDB

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n/an/a 3.48E+3n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468708
PNG
(CHEMBL4291101)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OC)c(OC\C=C(/C)CCC=C(C)C)c1)c2=O
Show InChI InChI=1S/C28H32O6/c1-18(2)8-7-9-19(3)12-13-33-24-14-20(10-11-23(24)31-5)22-17-34-26-16-21(30-4)15-25(32-6)27(26)28(22)29/h8,10-12,14-17H,7,9,13H2,1-6H3/b19-12+
PDB

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n/an/a 3.61E+3n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468711
PNG
(CHEMBL4286606)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OC)c(OCc3ccccc3)c1)c2=O
Show InChI InChI=1S/C25H22O6/c1-27-18-12-22(29-3)24-23(13-18)31-15-19(25(24)26)17-9-10-20(28-2)21(11-17)30-14-16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3
PDB

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n/an/a 3.72E+3n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Zinc finger protein GLI1


(Mus musculus)
BDBM50468709
PNG
(CHEMBL4285647)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OC)c(OCC=C(C)C)c1)c2=O
Show InChI InChI=1S/C23H24O6/c1-14(2)8-9-28-19-10-15(6-7-18(19)26-4)17-13-29-21-12-16(25-3)11-20(27-5)22(21)23(17)24/h6-8,10-13H,9H2,1-5H3
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n/an/a 5.70E+3n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468715
PNG
(CHEMBL4289866)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OCc3ccccc3)c(OC)c1)c2=O
Show InChI InChI=1S/C25H22O6/c1-27-18-12-22(29-3)24-23(13-18)31-15-19(25(24)26)17-9-10-20(21(11-17)28-2)30-14-16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3
PDB

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n/an/a 6.92E+3n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468706
PNG
(CHEMBL4279181)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OCC=C(C)C)c(OC)c1)c2=O
Show InChI InChI=1S/C23H24O6/c1-14(2)8-9-28-18-7-6-15(10-19(18)26-4)17-13-29-21-12-16(25-3)11-20(27-5)22(21)23(17)24/h6-8,10-13H,9H2,1-5H3
PDB

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n/an/a 6.97E+3n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468716
PNG
(CHEMBL4289632)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1cccc(OCc3ccc(cc3)C(F)(F)F)c1)c2=O
Show InChI InChI=1S/C25H19F3O5/c1-30-19-11-21(31-2)23-22(12-19)33-14-20(24(23)29)16-4-3-5-18(10-16)32-13-15-6-8-17(9-7-15)25(26,27)28/h3-12,14H,13H2,1-2H3
PDB

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UniChem
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n/an/a 1.05E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Zinc finger protein GLI1


(Mus musculus)
BDBM50468706
PNG
(CHEMBL4279181)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OCC=C(C)C)c(OC)c1)c2=O
Show InChI InChI=1S/C23H24O6/c1-14(2)8-9-28-18-7-6-15(10-19(18)26-4)17-13-29-21-12-16(25-3)11-20(27-5)22(21)23(17)24/h6-8,10-13H,9H2,1-5H3
UniProtKB/SwissProt

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n/an/a 1.07E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Zinc finger protein GLI1


(Mus musculus)
BDBM50468718
PNG
(CHEMBL4290044)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OC)c(OCc3ccc(cc3)C(F)(F)F)c1)c2=O
Show InChI InChI=1S/C26H21F3O6/c1-31-18-11-22(33-3)24-23(12-18)35-14-19(25(24)30)16-6-9-20(32-2)21(10-16)34-13-15-4-7-17(8-5-15)26(27,28)29/h4-12,14H,13H2,1-3H3
UniProtKB/SwissProt

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n/an/a 1.15E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468712
PNG
(CHEMBL4279361)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OC)c(OCc3ccc(cc3)C#N)c1)c2=O
Show InChI InChI=1S/C26H21NO6/c1-29-19-11-23(31-3)25-24(12-19)33-15-20(26(25)28)18-8-9-21(30-2)22(10-18)32-14-17-6-4-16(13-27)5-7-17/h4-12,15H,14H2,1-3H3
PDB

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n/an/a 1.60E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Zinc finger protein GLI1


(Mus musculus)
BDBM50468711
PNG
(CHEMBL4286606)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OC)c(OCc3ccccc3)c1)c2=O
Show InChI InChI=1S/C25H22O6/c1-27-18-12-22(29-3)24-23(13-18)31-15-19(25(24)26)17-9-10-20(28-2)21(11-17)30-14-16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3
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n/an/a 1.71E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Zinc finger protein GLI1


(Mus musculus)
BDBM50468710
PNG
(CHEMBL4281758)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1cccc(OCC=C(C)C)c1)c2=O
Show InChI InChI=1S/C22H22O5/c1-14(2)8-9-26-16-7-5-6-15(10-16)18-13-27-20-12-17(24-3)11-19(25-4)21(20)22(18)23/h5-8,10-13H,9H2,1-4H3
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n/an/a>2.00E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Zinc finger protein GLI1


(Mus musculus)
BDBM50468708
PNG
(CHEMBL4291101)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OC)c(OC\C=C(/C)CCC=C(C)C)c1)c2=O
Show InChI InChI=1S/C28H32O6/c1-18(2)8-7-9-19(3)12-13-33-24-14-20(10-11-23(24)31-5)22-17-34-26-16-21(30-4)15-25(32-6)27(26)28(22)29/h8,10-12,14-17H,7,9,13H2,1-6H3/b19-12+
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n/an/a 2.12E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Zinc finger protein GLI1


(Mus musculus)
BDBM50468716
PNG
(CHEMBL4289632)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1cccc(OCc3ccc(cc3)C(F)(F)F)c1)c2=O
Show InChI InChI=1S/C25H19F3O5/c1-30-19-11-21(31-2)23-22(12-19)33-14-20(24(23)29)16-4-3-5-18(10-16)32-13-15-6-8-17(9-7-15)25(26,27)28/h3-12,14H,13H2,1-2H3
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n/an/a 2.67E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468710
PNG
(CHEMBL4281758)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1cccc(OCC=C(C)C)c1)c2=O
Show InChI InChI=1S/C22H22O5/c1-14(2)8-9-26-16-7-5-6-15(10-16)18-13-27-20-12-17(24-3)11-19(25-4)21(20)22(18)23/h5-8,10-13H,9H2,1-4H3
PDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468719
PNG
(CHEMBL4278297)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OC)c(OCc3ccc(cc3)[N+]([O-])=O)c1)c2=O
Show InChI InChI=1S/C25H21NO8/c1-30-18-11-22(32-3)24-23(12-18)34-14-19(25(24)27)16-6-9-20(31-2)21(10-16)33-13-15-4-7-17(8-5-15)26(28)29/h4-12,14H,13H2,1-3H3
PDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468713
PNG
(CHEMBL4293424)
Show SMILES COC(=O)c1ccc(COc2cc(ccc2OC)-c2coc3cc(OC)cc(OC)c3c2=O)cc1
Show InChI InChI=1S/C27H24O8/c1-30-19-12-23(32-3)25-24(13-19)35-15-20(26(25)28)18-9-10-21(31-2)22(11-18)34-14-16-5-7-17(8-6-16)27(29)33-4/h5-13,15H,14H2,1-4H3
PDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468714
PNG
(CHEMBL4282816)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OC)c(OCc3ccc(cc3)C(N)=O)c1)c2=O
Show InChI InChI=1S/C26H23NO7/c1-30-18-11-22(32-3)24-23(12-18)34-14-19(25(24)28)17-8-9-20(31-2)21(10-17)33-13-15-4-6-16(7-5-15)26(27)29/h4-12,14H,13H2,1-3H3,(H2,27,29)
PDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50468717
PNG
(CHEMBL4286204)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1cccc(O)c1)c2=O
Show InChI InChI=1S/C17H14O5/c1-20-12-7-14(21-2)16-15(8-12)22-9-13(17(16)19)10-4-3-5-11(18)6-10/h3-9,18H,1-2H3
PDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Zinc finger protein GLI1


(Mus musculus)
BDBM50468715
PNG
(CHEMBL4289866)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OCc3ccccc3)c(OC)c1)c2=O
Show InChI InChI=1S/C25H22O6/c1-27-18-12-22(29-3)24-23(13-18)31-15-19(25(24)26)17-9-10-20(21(11-17)28-2)30-14-16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3
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n/an/a 3.92E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Zinc finger protein GLI1


(Mus musculus)
BDBM50468720
PNG
(CHEMBL4293248)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OCc3ccc(cc3)C(F)(F)F)c(OC)c1)c2=O
Show InChI InChI=1S/C26H21F3O6/c1-31-18-11-22(33-3)24-23(12-18)35-14-19(25(24)30)16-6-9-20(21(10-16)32-2)34-13-15-4-7-17(8-5-15)26(27,28)29/h4-12,14H,13H2,1-3H3
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 5.53E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
Zinc finger protein GLI1


(Mus musculus)
BDBM50468707
PNG
(CHEMBL4290935)
Show SMILES COc1cc(OC)c2c(c1)occ(-c1ccc(OCc3ccccc3)c(OCc3ccccc3)c1)c2=O
Show InChI InChI=1S/C31H26O6/c1-33-24-16-28(34-2)30-29(17-24)37-20-25(31(30)32)23-13-14-26(35-18-21-9-5-3-6-10-21)27(15-23)36-19-22-11-7-4-8-12-22/h3-17,20H,18-19H2,1-2H3
UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem
PubMed
n/an/a 5.77E+4n/an/an/an/an/an/a



Sapienza University of Rome

Curated by ChEMBL


Assay Description
Inhibition of Gli1 transcriptional activity in mouse embroyonic fibroblasts after 24 hrs by renilla luciferase reporter gene assay


Eur J Med Chem 156: 554-562 (2018)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%