Compile Data Set for Download or QSAR

Found 441 hits of ic50 for UniProtKB: P56726   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Smoothened homolog (Mus musculus)	BDBM50320369 ((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	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.00200	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50394403 (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	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/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 (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+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50394398 (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+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/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 (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+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/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 (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+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50394396 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/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 (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	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50323147 ((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	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50545020 (LY-2940680 | LY2940680 | Taladegib) Show SMILES CN(C1CCN(CC1)c1nnc(-c2ccnn2C)c2ccccc12)C(=O)c1ccc(F)cc1C(F)(F)F Show InChI InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmc.2022.117051 BindingDB Entry DOI: 10.7270/Q24M98HH
					More data for this Ligand-Target Pair				3D Structure (crystal)
Smoothened homolog (Mus musculus)	BDBM50269112 (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	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
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
Smoothened homolog (Mus musculus)	BDBM50249522 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/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				3D Structure (crystal)
Smoothened homolog (Mus musculus)	BDBM50394397 (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	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
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)	BDBM50394403 (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	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50394404 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50394561 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/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 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50268313 (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	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
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 Structure (crystal)
Smoothened homolog (Mus musculus)	BDBM50394402 (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+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50323146 ((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	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50530446 (CHEMBL4539839) Show SMILES C[C@@H]1N(Cc2ccc(cc2)N=[N+]=[N-])C(=O)N(C1=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C17H14ClN5O2/c1-11-16(24)23(15-8-4-13(18)5-9-15)17(25)22(11)10-12-2-6-14(7-3-12)20-21-19/h2-9,11H,10H2,1H3/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
ShanghaiTech University Curated by ChEMBL					Assay Description Antagonist activity at SMO in mouse NIH/3T3 cells harboring Gli-responsive firefly luciferase gene assessed as inhibition of SAG-induced response pre...				J Med Chem 62: 9983-9989 (2019) Article DOI: 10.1021/acs.jmedchem.9b00283 BindingDB Entry DOI: 10.7270/Q2CC1453
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50530446 (CHEMBL4539839) Show SMILES C[C@@H]1N(Cc2ccc(cc2)N=[N+]=[N-])C(=O)N(C1=O)c1ccc(Cl)cc1 |r| Show InChI InChI=1S/C17H14ClN5O2/c1-11-16(24)23(15-8-4-13(18)5-9-15)17(25)22(11)10-12-2-6-14(7-3-12)20-21-19/h2-9,11H,10H2,1H3/t11-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
ShanghaiTech University Curated by ChEMBL					Assay Description Antagonist activity at SMO in mouse NIH/3T3 cells harboring Gli-responsive firefly luciferase gene assessed as inhibition of SAG-induced response pre...				J Med Chem 62: 9983-9989 (2019) Article DOI: 10.1021/acs.jmedchem.9b00283 BindingDB Entry DOI: 10.7270/Q2CC1453
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50394399 (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+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50249520 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50277330 ((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	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/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
Smoothened homolog (Mus musculus)	BDBM50268313 (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	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...				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 Structure (crystal)
Smoothened homolog (Mus musculus)	BDBM50385635 (CHEMBL2043437) Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(cc1)C#N |r| Show InChI InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...				ACS Med Chem Lett 3: 106-111 (2012) Article DOI: 10.1021/ml2002423 BindingDB Entry DOI: 10.7270/Q2W096Z4
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50394400 (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+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50385637 (CHEMBL2043430) Show SMILES O=C(Nc1cccc(c1)-c1nc2ccccc2[nH]1)c1ccc2OCCOc2c1 Show InChI InChI=1S/C22H17N3O3/c26-22(15-8-9-19-20(13-15)28-11-10-27-19)23-16-5-3-4-14(12-16)21-24-17-6-1-2-7-18(17)25-21/h1-9,12-13H,10-11H2,(H,23,26)(H,24,25)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...				ACS Med Chem Lett 3: 106-111 (2012) Article DOI: 10.1021/ml2002423 BindingDB Entry DOI: 10.7270/Q2W096Z4
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50385642 (CHEMBL2043435) Show SMILES CN1CC[C@H](C[C@@H]1c1nc2ccccc2[nH]1)NC(=O)Nc1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C21H22F3N5O/c1-29-11-10-15(12-18(29)19-27-16-4-2-3-5-17(16)28-19)26-20(30)25-14-8-6-13(7-9-14)21(22,23)24/h2-9,15,18H,10-12H2,1H3,(H,27,28)(H2,25,26,30)/t15-,18-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...				ACS Med Chem Lett 3: 106-111 (2012) Article DOI: 10.1021/ml2002423 BindingDB Entry DOI: 10.7270/Q2W096Z4
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50249522 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Smo in mouse C3H10T1/2 cells using human recombinant SHH assessed as effect on SMO/SHH transient transcriptional activation after 20 hr...				ACS Med Chem Lett 3: 106-111 (2012) Article DOI: 10.1021/ml2002423 BindingDB Entry DOI: 10.7270/Q2W096Z4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Smoothened homolog (Mus musculus)	BDBM50249522 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Soochow University Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse NIH3T3 cells expressing GRE-Luc reporter gene assessed as inhibition of SAG-induced GR...				Eur J Med Chem 149: 110-121 (2018) Article DOI: 10.1016/j.ejmech.2018.02.034 BindingDB Entry DOI: 10.7270/Q2PR7ZMQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Smoothened homolog (Mus musculus)	BDBM50269112 (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	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...				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
Smoothened homolog (Mus musculus)	BDBM50394398 (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+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50277332 ((S)-6-methyl-N-(2-((5-methylfuran-2-yl)methylamino...) Show SMILES Cc1ccc(CN[C@H]2Cc3ccc(NC(=O)c4cccc(C)c4-c4ccc(cc4)C(F)(F)F)cc3C2)o1 |r| Show InChI InChI=1S/C30H27F3N2O2/c1-18-4-3-5-27(28(18)20-7-10-23(11-8-20)30(31,32)33)29(36)35-24-12-9-21-14-25(16-22(21)15-24)34-17-26-13-6-19(2)37-26/h3-13,15,25,34H,14,16-17H2,1-2H3,(H,35,36)/t25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/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
Smoothened homolog (Mus musculus)	BDBM50524168 (CHEMBL4441310) Show SMILES CC1CCCCC1NC(=O)C1CCN(CC1)c1nnc(s1)-n1nccc1CNc1ccc(C)cn1 Show InChI InChI=1S/C25H34N8OS/c1-17-7-8-22(26-15-17)27-16-20-9-12-28-33(20)25-31-30-24(35-25)32-13-10-19(11-14-32)23(34)29-21-6-4-3-5-18(21)2/h7-9,12,15,18-19,21H,3-6,10-11,13-14,16H2,1-2H3,(H,26,27)(H,29,34)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
Soochow University Curated by ChEMBL					Assay Description Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated ...				Eur J Med Chem 172: 1-15 (2019) Article DOI: 10.1016/j.ejmech.2019.03.057 BindingDB Entry DOI: 10.7270/Q2NS0Z92
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50524160 (CHEMBL4441529) Show SMILES C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(CC1)c1nnc(s1)-n1nccc1CNc1ccc(C)cn1 |r| Show InChI InChI=1S/C25H34N8OS/c1-17-7-8-22(26-15-17)27-16-20-9-12-28-33(20)25-31-30-24(35-25)32-13-10-19(11-14-32)23(34)29-21-6-4-3-5-18(21)2/h7-9,12,15,18-19,21H,3-6,10-11,13-14,16H2,1-2H3,(H,26,27)(H,29,34)/t18-,21+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
Soochow University Curated by ChEMBL					Assay Description Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated ...				Eur J Med Chem 172: 1-15 (2019) Article DOI: 10.1016/j.ejmech.2019.03.057 BindingDB Entry DOI: 10.7270/Q2NS0Z92
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50524160 (CHEMBL4441529) Show SMILES C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(CC1)c1nnc(s1)-n1nccc1CNc1ccc(C)cn1 |r| Show InChI InChI=1S/C25H34N8OS/c1-17-7-8-22(26-15-17)27-16-20-9-12-28-33(20)25-31-30-24(35-25)32-13-10-19(11-14-32)23(34)29-21-6-4-3-5-18(21)2/h7-9,12,15,18-19,21H,3-6,10-11,13-14,16H2,1-2H3,(H,26,27)(H,29,34)/t18-,21+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.10	n/a	n/a	n/a	n/a	n/a	n/a
Soochow University Curated by ChEMBL					Assay Description Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated ...				Eur J Med Chem 172: 1-15 (2019) Article DOI: 10.1016/j.ejmech.2019.03.057 BindingDB Entry DOI: 10.7270/Q2NS0Z92
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50394401 (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+	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/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)	BDBM50277258 ((S)-N-(2-(benzylamino)-2,3-dihydro-1H-inden-5-yl)-...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2ccccc2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C31H27F3N2O/c1-20-6-5-9-28(29(20)22-10-13-25(14-11-22)31(32,33)34)30(37)36-26-15-12-23-16-27(18-24(23)17-26)35-19-21-7-3-2-4-8-21/h2-15,17,27,35H,16,18-19H2,1H3,(H,36,37)/t27-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/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
Smoothened homolog (Mus musculus)	BDBM50524159 (CHEMBL4567678) Show SMILES C[C@H]1CCCC[C@H]1NC(=O)C1CCN(CC1)c1nnc(s1)-n1nccc1CNc1ccc(C)cn1 |r| Show InChI InChI=1S/C25H34N8OS/c1-17-7-8-22(26-15-17)27-16-20-9-12-28-33(20)25-31-30-24(35-25)32-13-10-19(11-14-32)23(34)29-21-6-4-3-5-18(21)2/h7-9,12,15,18-19,21H,3-6,10-11,13-14,16H2,1-2H3,(H,26,27)(H,29,34)/t18-,21+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.30	n/a	n/a	n/a	n/a	n/a	n/a
Soochow University Curated by ChEMBL					Assay Description Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated ...				Eur J Med Chem 172: 1-15 (2019) Article DOI: 10.1016/j.ejmech.2019.03.057 BindingDB Entry DOI: 10.7270/Q2NS0Z92
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50524159 (CHEMBL4567678) Show SMILES C[C@H]1CCCC[C@H]1NC(=O)C1CCN(CC1)c1nnc(s1)-n1nccc1CNc1ccc(C)cn1 |r| Show InChI InChI=1S/C25H34N8OS/c1-17-7-8-22(26-15-17)27-16-20-9-12-28-33(20)25-31-30-24(35-25)32-13-10-19(11-14-32)23(34)29-21-6-4-3-5-18(21)2/h7-9,12,15,18-19,21H,3-6,10-11,13-14,16H2,1-2H3,(H,26,27)(H,29,34)/t18-,21+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
Soochow University Curated by ChEMBL					Assay Description Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated ...				Eur J Med Chem 172: 1-15 (2019) Article DOI: 10.1016/j.ejmech.2019.03.057 BindingDB Entry DOI: 10.7270/Q2NS0Z92
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50277297 ((S)-6-methyl-N-(2-(thiophen-2-ylmethylamino)-2,3-d...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2cccs2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C29H25F3N2OS/c1-18-4-2-6-26(27(18)19-7-10-22(11-8-19)29(30,31)32)28(35)34-23-12-9-20-14-24(16-21(20)15-23)33-17-25-5-3-13-36-25/h2-13,15,24,33H,14,16-17H2,1H3,(H,34,35)/t24-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/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
Smoothened homolog (Mus musculus)	BDBM50522394 (CHEMBL4472296) Show SMILES C[C@@]1(OC[C@@H](COc2ccc(cc2)N2CCN(CC2)c2ccc(NC(=O)NN)cc2)O1)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C28H31Cl2N5O4/c1-28(25-11-2-19(29)16-26(25)30)38-18-24(39-28)17-37-23-9-7-22(8-10-23)35-14-12-34(13-15-35)21-5-3-20(4-6-21)32-27(36)33-31/h2-11,16,24H,12-15,17-18,31H2,1H3,(H2,32,33,36)/t24-,28+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method				J Med Chem 62: 3873-3885 (2019) Article DOI: 10.1021/acs.jmedchem.8b01283 BindingDB Entry DOI: 10.7270/Q2NC64M9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50200480 (CHEMBL3965352) Show SMILES [H][C@]1(CC[C@@H](C)c2ccc(C)nc12)[C@@H](C)C(=O)Nc1ccc(Cl)c(c1)-c1nc2ccccc2n1C |r| Show InChI InChI=1S/C28H29ClN4O/c1-16-9-12-21(26-20(16)13-10-17(2)30-26)18(3)28(34)31-19-11-14-23(29)22(15-19)27-32-24-7-5-6-8-25(24)33(27)4/h5-8,10-11,13-16,18,21H,9,12H2,1-4H3,(H,31,34)/t16-,18-,21+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	9.5	n/a	n/a	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of Smo-mediated Hh signalling pathway in mouse Shh Light2 cells by Gli-luciferase reporter gene assay				J Med Chem 59: 11050-11068 (2016) Article DOI: 10.1021/acs.jmedchem.6b01247 BindingDB Entry DOI: 10.7270/Q2TQ63G3
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50268314 (1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...) Show SMILES OC1(CC1)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12 Show InChI InChI=1S/C27H27N5O/c33-27(12-13-27)21-10-11-25(28-19-21)31-14-16-32(17-15-31)26-23-9-5-4-8-22(23)24(29-30-26)18-20-6-2-1-3-7-20/h1-11,19,33H,12-18H2	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...				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
Smoothened homolog (Mus musculus)	BDBM50277190 ((S)-6-methyl-N-(2-(thiazol-2-ylmethylamino)-2,3-di...) Show SMILES Cc1cccc(C(=O)Nc2ccc3C[C@@H](Cc3c2)NCc2nccs2)c1-c1ccc(cc1)C(F)(F)F |r| Show InChI InChI=1S/C28H24F3N3OS/c1-17-3-2-4-24(26(17)18-5-8-21(9-6-18)28(29,30)31)27(35)34-22-10-7-19-13-23(15-20(19)14-22)33-16-25-32-11-12-36-25/h2-12,14,23,33H,13,15-16H2,1H3,(H,34,35)/t23-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/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

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