Compile Data Set for Download or QSAR

Found 71 hits of ec50 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)	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	n/a	n/a	<0.100	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Binding affinity to mouse SMO				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Smoothened homolog (Mus musculus)	BDBM50539196 (CHEMBL4644674) Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ccccn1 Show InChI InChI=1S/C26H23N3O2/c1-18-15-19(2)25(16-23(18)24-8-4-6-14-28-24)29-26(30)20-9-11-22(12-10-20)31-17-21-7-3-5-13-27-21/h3-16H,17H2,1-2H3,(H,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.800	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539193 (CHEMBL4639432) Show SMILES Cc1csc(n1)-c1cc(NC(=O)c2ccc(OCc3ccccn3)cc2)c(C)cc1C Show InChI InChI=1S/C25H23N3O2S/c1-16-12-17(2)23(13-22(16)25-27-18(3)15-31-25)28-24(29)19-7-9-21(10-8-19)30-14-20-6-4-5-11-26-20/h4-13,15H,14H2,1-3H3,(H,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.900	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539187 (CHEMBL4632769) Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc[nH]1 Show InChI InChI=1S/C24H22N4O2/c1-16-13-17(2)22(14-21(16)23-26-11-12-27-23)28-24(29)18-6-8-20(9-7-18)30-15-19-5-3-4-10-25-19/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539198 (CHEMBL4643226) Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ccc(N)cn1 Show InChI InChI=1S/C26H24N4O2/c1-17-13-18(2)25(14-23(17)24-11-8-20(27)15-29-24)30-26(31)19-6-9-22(10-7-19)32-16-21-5-3-4-12-28-21/h3-15H,16,27H2,1-2H3,(H,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539194 (CHEMBL4648026) Show SMILES Cc1n[nH]cc1-c1cc(NC(=O)c2ccc(OCc3ccccn3)cc2)c(C)cc1C Show InChI InChI=1S/C25H24N4O2/c1-16-12-17(2)24(13-22(16)23-14-27-29-18(23)3)28-25(30)19-7-9-21(10-8-19)31-15-20-6-4-5-11-26-20/h4-14H,15H2,1-3H3,(H,27,29)(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.10	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539200 (CHEMBL4646211) Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ccc(N)nn1 Show InChI InChI=1S/C25H23N5O2/c1-16-13-17(2)23(14-21(16)22-10-11-24(26)30-29-22)28-25(31)18-6-8-20(9-7-18)32-15-19-5-3-4-12-27-19/h3-14H,15H2,1-2H3,(H2,26,30)(H,28,31)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	<1.5	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539199 (CHEMBL4637249) Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cccc(N)n1 Show InChI InChI=1S/C26H24N4O2/c1-17-14-18(2)24(15-22(17)23-7-5-8-25(27)29-23)30-26(31)19-9-11-21(12-10-19)32-16-20-6-3-4-13-28-20/h3-15H,16H2,1-2H3,(H2,27,29)(H,30,31)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.70	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					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	n/a	n/a	2	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled cyclopamine from mouse SMO transfected in human HeLa cells by competition binding assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Smoothened homolog (Mus musculus)	BDBM50539197 (CHEMBL4644175) Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cccnc1 Show InChI InChI=1S/C26H23N3O2/c1-18-14-19(2)25(15-24(18)21-6-5-12-27-16-21)29-26(30)20-8-10-23(11-9-20)31-17-22-7-3-4-13-28-22/h3-16H,17H2,1-2H3,(H,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.30	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539188 (CHEMBL4637222) Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cn(C)cn1 Show InChI InChI=1S/C25H24N4O2/c1-17-12-18(2)23(13-22(17)24-14-29(3)16-27-24)28-25(30)19-7-9-21(10-8-19)31-15-20-6-4-5-11-26-20/h4-14,16H,15H2,1-3H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.60	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539184 (CHEMBL4636369) Show SMILES Cc1nc(cn1C)-c1cc(NC(=O)c2ccc(OCc3ccccn3)cc2)c(C)cc1Cl Show InChI InChI=1S/C25H23ClN4O2/c1-16-12-22(26)21(24-14-30(3)17(2)28-24)13-23(16)29-25(31)18-7-9-20(10-8-18)32-15-19-6-4-5-11-27-19/h4-14H,15H2,1-3H3,(H,29,31)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.90	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539189 (CHEMBL4640840) Show SMILES Cc1ncc([nH]1)-c1cc(NC(=O)c2ccc(OCc3ccccn3)cc2)c(C)cc1C Show InChI InChI=1S/C25H24N4O2/c1-16-12-17(2)23(13-22(16)24-14-27-18(3)28-24)29-25(30)19-7-9-21(10-8-19)31-15-20-6-4-5-11-26-20/h4-14H,15H2,1-3H3,(H,27,28)(H,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	2.90	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539188 (CHEMBL4637222) Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cn(C)cn1 Show InChI InChI=1S/C25H24N4O2/c1-17-12-18(2)23(13-22(17)24-14-29(3)16-27-24)28-25(30)19-7-9-21(10-8-19)31-15-20-6-4-5-11-26-20/h4-14,16H,15H2,1-3H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.10	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Binding affinity to mouse SMO				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539195 (CHEMBL4647379) Show SMILES Cc1nn(C)c(C)c1-c1cc(NC(=O)c2ccc(OCc3ccccn3)cc2)c(C)cc1C |(5.51,-12.35,;5.9,-10.86,;4.88,-9.72,;5.64,-8.39,;4.87,-7.06,;7.15,-8.7,;8.24,-7.61,;7.31,-10.24,;8.64,-11.01,;9.98,-10.24,;11.3,-11.01,;12.63,-10.24,;13.97,-11.01,;13.97,-12.55,;15.3,-10.24,;15.31,-8.7,;16.63,-7.93,;17.96,-8.7,;19.3,-7.93,;20.63,-8.7,;21.97,-7.93,;21.97,-6.39,;23.3,-5.63,;24.63,-6.39,;24.64,-7.92,;23.31,-8.7,;17.97,-10.23,;16.64,-11.01,;11.3,-12.55,;12.63,-13.31,;9.98,-13.31,;8.64,-12.55,;7.31,-13.32,)| Show InChI InChI=1S/C27H28N4O2/c1-17-14-18(2)25(15-24(17)26-19(3)30-31(5)20(26)4)29-27(32)21-9-11-23(12-10-21)33-16-22-8-6-7-13-28-22/h6-15H,16H2,1-5H3,(H,29,32)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.10	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539192 (CHEMBL4637218) Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1nc2ccccc2[nH]1 Show InChI InChI=1S/C28H24N4O2/c1-18-15-19(2)26(16-23(18)27-30-24-8-3-4-9-25(24)31-27)32-28(33)20-10-12-22(13-11-20)34-17-21-7-5-6-14-29-21/h3-16H,17H2,1-2H3,(H,30,31)(H,32,33)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	3.10	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					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	n/a	n/a	4.70	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Smoothened homolog (Mus musculus)	BDBM50388709 (CHEMBL2059867) Show SMILES Cc1nc(c[nH]1)-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1 Show InChI InChI=1S/C24H22N4O2/c1-16-6-7-19(23-14-26-17(2)27-23)13-22(16)28-24(29)18-8-10-21(11-9-18)30-15-20-5-3-4-12-25-20/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	6.70	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539186 (CHEMBL4641050) Show SMILES Cc1cc(Cl)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1nccn1C Show InChI InChI=1S/C24H21ClN4O2/c1-16-13-21(25)20(23-27-11-12-29(23)2)14-22(16)28-24(30)17-6-8-19(9-7-17)31-15-18-5-3-4-10-26-18/h3-14H,15H2,1-2H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	6.80	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539182 (CHEMBL4642917) Show SMILES Cc1cc(Cl)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc[nH]1 Show InChI InChI=1S/C23H19ClN4O2/c1-15-12-20(24)19(22-26-10-11-27-22)13-21(15)28-23(29)16-5-7-18(8-6-16)30-14-17-4-2-3-9-25-17/h2-13H,14H2,1H3,(H,26,27)(H,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	7.5	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50574135 (CHEMBL4872118) Show SMILES [H][C@@]12CCC([C@@](C)(O)CCCCCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cc(ccn4)-c4cccc(CN([C@H]5CC[C@@H](CC5)NC)C(=O)c5sc6ccccc6c5Cl)c4)nn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,wU:53.57,1.0,77.84,wD:50.50,5.5,79.87,85.93,89.99,73.80,t:90,(31.6,-19.32,;30.66,-19.75,;31.8,-20.76,;31.18,-22.16,;29.64,-22.01,;28.61,-23.16,;27.4,-22.89,;29.81,-23.41,;29.08,-24.62,;28.05,-25.76,;28.52,-27.24,;27.48,-28.37,;27.95,-29.84,;26.92,-30.98,;27.39,-32.45,;26.35,-33.59,;26.83,-35.05,;25.79,-36.2,;26.26,-37.67,;25.23,-38.81,;25.7,-40.28,;24.66,-41.43,;25.14,-42.89,;24.22,-44.12,;25.12,-45.37,;24.64,-46.83,;23.14,-47.14,;22.65,-48.61,;21.14,-48.92,;20.66,-50.39,;19.16,-50.71,;18.67,-52.17,;17.16,-52.49,;16.68,-53.95,;15.17,-54.27,;14.69,-55.74,;13.18,-56.05,;12.7,-57.51,;13.73,-58.66,;13.25,-60.13,;11.74,-60.44,;10.71,-59.3,;11.19,-57.84,;14.28,-61.28,;13.8,-62.74,;14.84,-63.89,;16.34,-63.56,;16.82,-62.1,;18.33,-61.78,;19.36,-62.92,;18.89,-64.38,;17.39,-64.71,;16.91,-66.18,;17.95,-67.32,;19.45,-67,;19.93,-65.52,;17.47,-68.79,;16.27,-69.05,;20.87,-62.6,;21.25,-61.42,;21.91,-63.74,;21.57,-65.23,;22.9,-65.99,;23.23,-67.51,;24.69,-67.98,;25.84,-66.94,;25.52,-65.44,;24.05,-64.96,;23.42,-63.56,;24.03,-62.49,;15.79,-60.95,;26.59,-44.89,;26.59,-43.34,;29.33,-20.51,;28.33,-21.24,;27.99,-19.75,;27.99,-18.2,;29.33,-17.43,;29.33,-18.46,;30.66,-18.2,;31.55,-18.72,;31.99,-17.43,;31.99,-15.89,;30.66,-15.12,;30.66,-13.58,;29.33,-12.81,;29.33,-11.57,;27.99,-13.58,;27.99,-15.12,;29.33,-15.89,;28.26,-16.5,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	8	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01220 BindingDB Entry DOI: 10.7270/Q2DJ5KFM
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50574133 (CHEMBL4877645) Show SMILES [H][C@@]12CCC(C(C)(O)CCCCCCOCc3cn(CCOCCOCCOc4cc(ccn4)-c4cccc(CN([C@H]5CC[C@@H](CC5)NC)C(=O)c5sc6ccccc6c5Cl)c4)nn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |wU:41.41,1.0,68.75,wD:44.48,70.78,76.84,80.90,64.71,t:81,(45.3,-6.47,;43.48,-6.56,;44.61,-7.58,;43.99,-8.99,;42.46,-8.83,;41.43,-9.97,;40.22,-9.71,;40.59,-10.88,;41.89,-11.44,;40.86,-12.57,;41.33,-14.04,;40.3,-15.19,;40.77,-16.65,;39.74,-17.8,;40.2,-19.26,;39.17,-20.4,;39.65,-21.88,;38.73,-23.09,;39.63,-24.34,;39.15,-25.81,;37.65,-26.12,;37.16,-27.58,;35.65,-27.9,;35.17,-29.37,;33.67,-29.68,;33.18,-31.15,;31.67,-31.46,;31.2,-32.93,;29.69,-33.24,;28.66,-32.09,;27.15,-32.41,;26.67,-33.87,;27.69,-35.02,;29.2,-34.7,;26.13,-31.26,;24.62,-31.57,;23.59,-30.41,;24.08,-28.96,;25.59,-28.64,;26.07,-27.18,;25.06,-26.02,;23.55,-26.34,;23.05,-27.79,;21.55,-28.1,;20.53,-26.94,;21.02,-25.48,;22.53,-25.18,;19.01,-27.25,;18.63,-28.42,;25.55,-24.57,;26.76,-24.32,;24.53,-23.41,;23.01,-23.58,;22.39,-22.17,;20.93,-21.68,;20.62,-20.17,;21.77,-19.15,;23.23,-19.64,;23.54,-21.14,;24.87,-21.92,;26,-21.44,;26.61,-29.79,;41.1,-23.87,;41.1,-22.33,;42.14,-7.33,;41.14,-8.06,;40.8,-6.56,;40.8,-5.03,;42.14,-4.25,;42.25,-6.28,;43.48,-5.03,;45.24,-5.31,;44.81,-4.25,;44.81,-2.72,;43.48,-1.94,;43.48,-.4,;42.14,.38,;42.14,1.6,;40.8,-.4,;40.8,-1.94,;42.14,-2.72,;41.08,-3.33,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	8	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01220 BindingDB Entry DOI: 10.7270/Q2DJ5KFM
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50574134 (CHEMBL4863797) Show SMILES [H][C@@]12CCC([C@@](C)(O)CCCCCCOCc3cn(CCOCCOCCOCCOc4cc(ccn4)-c4cccc(CN([C@H]5CC[C@@H](CC5)NC)C(=O)c5sc6ccccc6c5Cl)c4)nn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,wU:47.51,1.0,71.78,wD:44.44,5.5,73.81,79.87,83.93,67.74,t:84,(30.74,-17.8,;29.81,-18.22,;30.95,-19.24,;30.32,-20.65,;28.79,-20.49,;27.76,-21.63,;26.55,-21.37,;28.96,-21.89,;28.23,-23.09,;27.19,-24.23,;27.66,-25.7,;26.63,-26.85,;27.1,-28.31,;26.06,-29.45,;26.54,-30.92,;25.5,-32.06,;25.97,-33.53,;25.06,-34.76,;25.97,-36,;25.49,-37.46,;23.97,-37.78,;23.49,-39.25,;21.99,-39.56,;21.51,-41.03,;19.99,-41.35,;19.51,-42.81,;18,-43.13,;17.52,-44.59,;16.01,-44.91,;15.53,-46.37,;14.02,-46.68,;13.54,-48.15,;14.57,-49.3,;14.09,-50.76,;12.59,-51.08,;11.56,-49.93,;12.03,-48.47,;15.12,-51.91,;14.65,-53.38,;15.67,-54.52,;17.19,-54.2,;17.67,-52.74,;19.17,-52.41,;20.2,-53.56,;19.73,-55.02,;18.22,-55.35,;17.76,-56.82,;18.79,-57.96,;20.3,-57.63,;20.76,-56.16,;18.32,-59.42,;17.11,-59.68,;21.71,-53.23,;22.09,-52.06,;22.74,-54.37,;22.41,-55.87,;23.75,-56.63,;24.06,-58.13,;25.53,-58.61,;26.68,-57.58,;26.36,-56.08,;24.89,-55.6,;24.26,-54.19,;24.87,-53.12,;16.63,-51.59,;27.43,-35.53,;27.43,-33.99,;28.47,-18.98,;27.48,-19.72,;27.14,-18.22,;27.14,-16.67,;28.47,-15.91,;28.47,-16.94,;29.81,-16.67,;30.7,-17.2,;31.14,-15.91,;31.14,-14.36,;29.81,-13.59,;29.81,-12.05,;28.47,-11.28,;28.47,-10.04,;27.14,-12.05,;27.14,-13.59,;28.47,-14.36,;27.4,-14.98,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	8	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01220 BindingDB Entry DOI: 10.7270/Q2DJ5KFM
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50388722 (CHEMBL2059865) Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc[nH]1 Show InChI InChI=1S/C23H20N4O2/c1-16-5-6-18(22-25-12-13-26-22)14-21(16)27-23(28)17-7-9-20(10-8-17)29-15-19-4-2-3-11-24-19/h2-14H,15H2,1H3,(H,25,26)(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539191 (CHEMBL4638476) Show SMILES Cc1ccc(-c2ncc[nH]2)c(C)c1NC(=O)c1ccc(OCc2ccccn2)cc1 Show InChI InChI=1S/C24H22N4O2/c1-16-6-11-21(23-26-13-14-27-23)17(2)22(16)28-24(29)18-7-9-20(10-8-18)30-15-19-5-3-4-12-25-19/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	13	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50393851 (CHEMBL1221983) Show SMILES CN[C@H]1CC[C@@H](CC1)N(Cc1cccc(c1)-c1ccncc1)C(=O)c1sc2ccccc2c1Cl |r,wU:5.8,wD:2.1,(8.79,-24.79,;10.12,-24.01,;10.12,-22.47,;11.45,-21.7,;11.45,-20.15,;10.12,-19.4,;8.78,-20.17,;8.78,-21.7,;10.11,-17.86,;8.77,-17.1,;7.44,-17.87,;7.45,-19.42,;6.11,-20.19,;4.78,-19.43,;4.78,-17.88,;6.11,-17.11,;3.45,-17.12,;2.12,-17.89,;.78,-17.12,;.78,-15.57,;2.11,-14.8,;3.45,-15.57,;11.44,-17.08,;11.43,-15.54,;12.67,-18,;12.65,-19.54,;14.11,-20.02,;14.71,-21.43,;16.24,-21.62,;17.16,-20.38,;16.55,-18.97,;15.03,-18.79,;14.14,-17.54,;14.63,-16.08,)| Show InChI InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23-	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	17	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01220 BindingDB Entry DOI: 10.7270/Q2DJ5KFM
					More data for this Ligand-Target Pair				3D Structure (crystal)
Smoothened homolog (Mus musculus)	BDBM50539190 (CHEMBL4636326) Show SMILES Cc1cc(F)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc[nH]1 Show InChI InChI=1S/C23H19FN4O2/c1-15-12-20(24)19(22-26-10-11-27-22)13-21(15)28-23(29)16-5-7-18(8-6-16)30-14-17-4-2-3-9-25-17/h2-13H,14H2,1H3,(H,26,27)(H,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	17	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50388720 (CHEMBL2059861) Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1nccn1C Show InChI InChI=1S/C24H22N4O2/c1-17-6-7-19(23-26-13-14-28(23)2)15-22(17)27-24(29)18-8-10-21(11-9-18)30-16-20-5-3-4-12-25-20/h3-15H,16H2,1-2H3,(H,27,29)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	18	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50388722 (CHEMBL2059865) Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc[nH]1 Show InChI InChI=1S/C23H20N4O2/c1-16-5-6-18(22-25-12-13-26-22)14-21(16)27-23(28)17-7-9-20(10-8-17)29-15-19-4-2-3-11-24-19/h2-14H,15H2,1H3,(H,25,26)(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	18	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled cyclopamine from mouse SMO transfected in human HeLa cells by competition binding assay				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539187 (CHEMBL4632769) Show SMILES Cc1cc(C)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1ncc[nH]1 Show InChI InChI=1S/C24H22N4O2/c1-16-13-17(2)22(14-21(16)23-26-11-12-27-23)28-24(29)18-6-8-20(9-7-18)30-15-19-5-3-4-10-25-19/h3-14H,15H2,1-2H3,(H,26,27)(H,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	20	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Binding affinity to mouse SMO				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50388710 (CHEMBL2059868) Show SMILES Cc1[nH]cnc1-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1 Show InChI InChI=1S/C24H22N4O2/c1-16-6-7-19(23-17(2)26-15-27-23)13-22(16)28-24(29)18-8-10-21(11-9-18)30-14-20-5-3-4-12-25-20/h3-13,15H,14H2,1-2H3,(H,26,27)(H,28,29)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	21	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539183 (CHEMBL4636352) Show SMILES Cc1cc(Cl)c(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cn(C)cn1 Show InChI InChI=1S/C24H21ClN4O2/c1-16-11-21(25)20(23-13-29(2)15-27-23)12-22(16)28-24(30)17-6-8-19(9-7-17)31-14-18-5-3-4-10-26-18/h3-13,15H,14H2,1-2H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	23	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					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	n/a	n/a	24	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of Smo in mouse Shh Light2 cells assessed as inhibition of SAG-induced Hh pathway activity by measuring SAG-EC50 at 50 nM measured after 3...				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)	BDBM50388711 (CHEMBL2059869) Show SMILES Cc1nc(cn1C)-c1ccc(C)c(NC(=O)c2ccc(OCc3ccccn3)cc2)c1 Show InChI InChI=1S/C25H24N4O2/c1-17-7-8-20(24-15-29(3)18(2)27-24)14-23(17)28-25(30)19-9-11-22(12-10-19)31-16-21-6-4-5-13-26-21/h4-15H,16H2,1-3H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	27	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50539185 (CHEMBL4637915) Show SMILES Cc1ncc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)n1C Show InChI InChI=1S/C25H24N4O2/c1-17-7-8-20(24-15-27-18(2)29(24)3)14-23(17)28-25(30)19-9-11-22(12-10-19)31-16-21-6-4-5-13-26-21/h4-15H,16H2,1-3H3,(H,28,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	30	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50393851 (CHEMBL1221983) Show SMILES CN[C@H]1CC[C@@H](CC1)N(Cc1cccc(c1)-c1ccncc1)C(=O)c1sc2ccccc2c1Cl |r,wU:5.8,wD:2.1,(8.79,-24.79,;10.12,-24.01,;10.12,-22.47,;11.45,-21.7,;11.45,-20.15,;10.12,-19.4,;8.78,-20.17,;8.78,-21.7,;10.11,-17.86,;8.77,-17.1,;7.44,-17.87,;7.45,-19.42,;6.11,-20.19,;4.78,-19.43,;4.78,-17.88,;6.11,-17.11,;3.45,-17.12,;2.12,-17.89,;.78,-17.12,;.78,-15.57,;2.11,-14.8,;3.45,-15.57,;11.44,-17.08,;11.43,-15.54,;12.67,-18,;12.65,-19.54,;14.11,-20.02,;14.71,-21.43,;16.24,-21.62,;17.16,-20.38,;16.55,-18.97,;15.03,-18.79,;14.14,-17.54,;14.63,-16.08,)| Show InChI InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23-	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	30	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Agonist activity at Smo in mouse NIH/3T3 cells transfected with Gli-dependent firefly luciferase reporter assessed as stimulation of Gli transcriptio...				Eur J Med Chem 121: 747-757 (2016) Article DOI: 10.1016/j.ejmech.2016.05.062 BindingDB Entry DOI: 10.7270/Q2W66NQ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Smoothened homolog (Mus musculus)	BDBM50388719 (CHEMBL2059860) Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1c[nH]cn1 Show InChI InChI=1S/C23H20N4O2/c1-16-5-6-18(22-13-24-15-26-22)12-21(16)27-23(28)17-7-9-20(10-8-17)29-14-19-4-2-3-11-25-19/h2-13,15H,14H2,1H3,(H,24,26)(H,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	39	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					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	n/a	n/a	47	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of Smo in mouse Shh Light2 cells assessed as inhibition of SAG-induced Hh pathway activity by measuring SAG-EC50 at 100 nM measured after ...				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)	BDBM50388708 (CHEMBL2059866) Show SMILES Cc1ccc(cc1NC(=O)c1ccc(OCc2ccccn2)cc1)-c1cn(C)cn1 Show InChI InChI=1S/C24H22N4O2/c1-17-6-7-19(23-14-28(2)16-26-23)13-22(17)27-24(29)18-8-10-21(11-9-18)30-15-20-5-3-4-12-25-20/h3-14,16H,15H2,1-2H3,(H,27,29)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	89	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentia...				Bioorg Med Chem 28: (2020) Article DOI: 10.1016/j.bmc.2019.115227 BindingDB Entry DOI: 10.7270/Q2CF9TNC
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50393851 (CHEMBL1221983) Show SMILES CN[C@H]1CC[C@@H](CC1)N(Cc1cccc(c1)-c1ccncc1)C(=O)c1sc2ccccc2c1Cl |r,wU:5.8,wD:2.1,(8.79,-24.79,;10.12,-24.01,;10.12,-22.47,;11.45,-21.7,;11.45,-20.15,;10.12,-19.4,;8.78,-20.17,;8.78,-21.7,;10.11,-17.86,;8.77,-17.1,;7.44,-17.87,;7.45,-19.42,;6.11,-20.19,;4.78,-19.43,;4.78,-17.88,;6.11,-17.11,;3.45,-17.12,;2.12,-17.89,;.78,-17.12,;.78,-15.57,;2.11,-14.8,;3.45,-15.57,;11.44,-17.08,;11.43,-15.54,;12.67,-18,;12.65,-19.54,;14.11,-20.02,;14.71,-21.43,;16.24,-21.62,;17.16,-20.38,;16.55,-18.97,;15.03,-18.79,;14.14,-17.54,;14.63,-16.08,)| Show InChI InChI=1S/C28H28ClN3OS/c1-30-22-9-11-23(12-10-22)32(28(33)27-26(29)24-7-2-3-8-25(24)34-27)18-19-5-4-6-21(17-19)20-13-15-31-16-14-20/h2-8,13-17,22-23,30H,9-12,18H2,1H3/t22-,23-	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	130	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Agonist activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosp...				Eur J Med Chem 121: 747-757 (2016) Article DOI: 10.1016/j.ejmech.2016.05.062 BindingDB Entry DOI: 10.7270/Q2W66NQ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	n/a	n/a	137	n/a	n/a	n/a	n/a
University of Chinese Academy of Sciences Curated by ChEMBL					Assay Description Inhibition of Smo in mouse Shh Light2 cells assessed as inhibition of SAG-induced Hh pathway activity by measuring SAG-EC50 at 500 nM measured after ...				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)	BDBM50574131 (CHEMBL4859799) Show SMILES [H][C@@]12CCC([C@H](C)CCCCCCOCCOCCOCCOCCOCCOCCOCCOCc3cn(CCOCCOCCOCCOCCOCCOc4cc(ccn4)-c4cccc(CN([C@H]5CC[C@@H](CC5)NC)C(=O)c5sc6ccccc6c5Cl)c4)nn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,wU:105.113,109.119,99.107,93.100,5.5,73.77,wD:70.70,1.0,97.104,t:110,(70.52,-4.33,;69.69,-4.92,;69.38,-3.43,;67.85,-3.27,;67.22,-4.67,;65.71,-4.99,;64.89,-4.08,;65.24,-6.47,;63.73,-6.78,;63.26,-8.25,;61.75,-8.57,;61.28,-10.04,;59.77,-10.36,;59.3,-11.83,;57.79,-12.15,;57.32,-13.61,;55.81,-13.93,;55.34,-15.4,;53.83,-15.72,;53.36,-17.19,;51.85,-17.51,;51.37,-18.97,;49.87,-19.3,;49.39,-20.77,;47.89,-21.09,;47.41,-22.55,;45.91,-22.87,;45.43,-24.34,;43.93,-24.66,;43.45,-26.12,;41.94,-26.45,;41.47,-27.91,;39.96,-28.23,;39.49,-29.7,;37.98,-30.03,;37.51,-31.49,;36,-31.81,;35.4,-33.21,;33.87,-33.05,;32.84,-34.19,;31.33,-33.87,;30.3,-35.01,;28.79,-34.69,;27.76,-35.83,;26.25,-35.5,;25.22,-36.65,;23.72,-36.32,;22.68,-37.46,;21.17,-37.14,;20.14,-38.28,;18.63,-37.96,;17.6,-39.1,;16.1,-38.78,;15.06,-39.92,;13.55,-39.6,;12.52,-40.74,;11.01,-40.41,;9.98,-41.56,;8.48,-41.24,;7.45,-42.38,;7.92,-43.84,;9.43,-44.16,;10.45,-43.02,;5.94,-42.06,;4.91,-43.2,;3.4,-42.89,;2.93,-41.42,;3.96,-40.27,;3.47,-38.81,;1.97,-38.5,;.94,-39.65,;-.57,-39.33,;-1.6,-40.48,;-1.11,-41.94,;.4,-42.26,;1.42,-41.11,;-2.15,-43.09,;-3.36,-42.83,;1.48,-37.03,;2.31,-36.12,;-.03,-36.71,;-1.14,-37.76,;-2.48,-36.99,;-3.94,-37.47,;-5.1,-36.45,;-4.78,-34.94,;-3.32,-34.46,;-2.17,-35.48,;-.63,-35.32,;-.02,-34.25,;5.46,-40.6,;33.55,-31.55,;34.88,-30.77,;68.36,-5.7,;67.24,-6.19,;68.36,-7.24,;69.69,-8.01,;71.03,-7.24,;71.03,-8.26,;71.03,-5.7,;71.03,-4.67,;72.36,-4.92,;73.69,-5.7,;73.69,-7.24,;75.03,-8.01,;75.03,-9.55,;76.09,-10.16,;73.69,-10.31,;72.36,-9.55,;72.36,-8.01,;71.47,-8.51,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01220 BindingDB Entry DOI: 10.7270/Q2DJ5KFM
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50574128 (CHEMBL4855383) Show SMILES [H][C@@]12CCC([C@H](C)CCCCCCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cc(ccn4)-c4cccc(CN([C@H]5CC[C@@H](CC5)NC)C(=O)c5sc6ccccc6c5Cl)c4)nn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,wU:87.95,91.101,81.89,75.82,5.5,55.59,wD:52.52,1.0,79.86,t:92,(68.5,-8.44,;67.67,-9.05,;67.36,-7.56,;65.82,-7.4,;65.2,-8.8,;63.69,-9.12,;62.87,-8.21,;63.22,-10.59,;61.71,-10.91,;61.24,-12.37,;59.73,-12.69,;59.26,-14.15,;57.76,-14.48,;57.28,-15.95,;55.77,-16.27,;55.29,-17.74,;53.79,-18.06,;53.32,-19.52,;51.81,-19.84,;51.34,-21.31,;49.83,-21.63,;49.36,-23.1,;47.85,-23.42,;47.38,-24.88,;45.87,-25.21,;45.27,-26.61,;43.73,-26.44,;42.7,-27.58,;41.19,-27.26,;40.16,-28.4,;38.66,-28.08,;37.62,-29.22,;36.12,-28.9,;35.09,-30.04,;33.58,-29.72,;32.54,-30.85,;31.04,-30.53,;30.01,-31.68,;28.5,-31.35,;27.47,-32.49,;25.96,-32.17,;24.93,-33.31,;25.4,-34.78,;26.91,-35.1,;27.94,-33.96,;23.42,-32.99,;22.4,-34.14,;20.89,-33.82,;20.41,-32.35,;21.44,-31.21,;20.96,-29.75,;19.45,-29.44,;18.42,-30.58,;16.92,-30.26,;15.89,-31.42,;16.37,-32.87,;17.88,-33.19,;18.9,-32.04,;15.35,-34.02,;14.14,-33.77,;18.97,-27.97,;19.79,-27.06,;17.46,-27.65,;16.35,-28.69,;15.01,-27.93,;13.55,-28.41,;12.4,-27.39,;12.72,-25.88,;14.18,-25.4,;15.33,-26.42,;16.85,-26.25,;17.47,-25.19,;22.95,-31.53,;43.42,-24.94,;44.74,-24.17,;66.34,-9.82,;65.21,-10.32,;66.34,-11.36,;67.67,-12.12,;69,-11.36,;69,-12.38,;69,-9.82,;69,-8.79,;70.34,-9.05,;71.67,-9.82,;71.67,-11.36,;73,-12.12,;73,-13.66,;74.06,-14.28,;71.67,-14.43,;70.34,-13.66,;70.34,-12.12,;69.45,-12.64,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01220 BindingDB Entry DOI: 10.7270/Q2DJ5KFM
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50574129 (CHEMBL4850805) Show SMILES [H][C@@]12CCC([C@H](C)CCCCCCOCCOCCOCCOCCOCCOCCOCc3cn(CCOCCOCCOCCOc4cc(ccn4)-c4cccc(CN([C@H]5CC[C@@H](CC5)NC)C(=O)c5sc6ccccc6c5Cl)c4)nn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,wU:96.104,100.110,90.98,84.91,5.5,61.61,wD:64.68,1.0,88.95,t:101,(52.75,-13.2,;51.91,-13.8,;51.6,-12.3,;50.07,-12.14,;49.44,-13.55,;47.94,-13.87,;47.11,-12.95,;47.46,-15.34,;45.95,-15.66,;45.47,-17.13,;43.97,-17.44,;43.5,-18.91,;41.99,-19.23,;41.51,-20.7,;40,-21.02,;39.53,-22.49,;38.02,-22.82,;37.55,-24.27,;36.04,-24.61,;35.56,-26.06,;34.05,-26.38,;33.58,-27.85,;32.07,-28.17,;31.6,-29.64,;30.09,-29.96,;29.62,-31.43,;28.11,-31.75,;27.63,-33.22,;26.13,-33.54,;25.65,-35.01,;24.15,-35.33,;23.67,-36.8,;22.16,-37.12,;21.69,-38.59,;20.23,-39.05,;20.23,-40.59,;19,-41.49,;19.16,-43.03,;17.92,-43.94,;18.09,-45.48,;16.84,-46.38,;17.01,-47.91,;15.77,-48.83,;15.94,-50.36,;14.69,-51.28,;14.86,-52.81,;13.62,-53.72,;13.78,-55.25,;12.54,-56.17,;12.71,-57.7,;11.46,-58.61,;10.05,-57.98,;9.89,-56.45,;11.13,-55.54,;11.63,-60.14,;10.38,-61.05,;10.55,-62.58,;11.96,-63.2,;13.2,-62.3,;14.61,-62.92,;14.77,-64.46,;13.52,-65.37,;13.68,-66.9,;12.44,-67.8,;11.03,-67.17,;10.87,-65.63,;12.12,-64.73,;9.78,-68.08,;9.91,-69.3,;16.18,-65.08,;17.18,-64.36,;16.33,-66.62,;15.19,-67.62,;15.81,-69.03,;15.19,-70.44,;16.09,-71.69,;17.62,-71.53,;18.25,-70.12,;17.34,-68.87,;17.67,-67.37,;18.79,-66.87,;13.04,-60.77,;21.7,-41.06,;22.6,-39.81,;50.58,-14.56,;49.46,-15.07,;50.58,-16.11,;51.91,-16.88,;53.25,-16.11,;53.25,-17.14,;53.25,-14.56,;53.25,-13.53,;54.58,-13.8,;55.92,-14.56,;55.92,-16.11,;57.25,-16.88,;57.25,-18.41,;58.32,-19.03,;55.92,-19.19,;54.58,-18.41,;54.58,-16.88,;53.69,-17.39,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01220 BindingDB Entry DOI: 10.7270/Q2DJ5KFM
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50574130 (CHEMBL4865069) Show SMILES [H][C@@]12CCC([C@H](C)CCCCCCOCCOCCOCCOCCOCCOCCOCc3cn(CCOCCOCCOCCOCCOCCOc4cc(ccn4)-c4cccc(CN([C@H]5CC[C@@H](CC5)NC)C(=O)c5sc6ccccc6c5Cl)c4)nn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,wU:102.110,106.116,96.104,90.97,5.5,67.67,wD:70.74,1.0,94.101,t:107,(56.72,-14.81,;55.88,-15.41,;55.57,-13.91,;54.04,-13.75,;53.41,-15.16,;51.91,-15.49,;51.08,-14.56,;51.43,-16.94,;49.93,-17.27,;49.45,-18.74,;47.94,-19.06,;47.47,-20.53,;45.96,-20.84,;45.49,-22.31,;43.98,-22.63,;43.51,-24.1,;42,-24.43,;41.52,-25.88,;40.02,-26.21,;39.54,-27.68,;38.03,-28,;37.56,-29.47,;36.05,-29.79,;35.58,-31.25,;34.07,-31.57,;33.6,-33.04,;32.09,-33.36,;31.61,-34.82,;30.11,-35.14,;29.63,-36.61,;28.12,-36.93,;27.65,-38.4,;26.14,-38.72,;25.67,-40.18,;24.22,-40.65,;24.22,-42.19,;22.98,-43.1,;23.15,-44.63,;21.9,-45.54,;22.07,-47.07,;20.83,-47.98,;21,-49.52,;19.76,-50.43,;19.92,-51.96,;18.68,-52.87,;18.84,-54.4,;17.61,-55.31,;17.77,-56.85,;16.53,-57.76,;16.7,-59.29,;15.45,-60.2,;15.63,-61.74,;14.38,-62.65,;14.55,-64.18,;13.31,-65.09,;13.47,-66.62,;12.23,-67.53,;10.82,-66.91,;10.65,-65.37,;11.9,-64.47,;12.39,-69.06,;11.15,-69.97,;11.31,-71.5,;12.72,-72.12,;13.97,-71.22,;15.37,-71.85,;15.53,-73.38,;14.29,-74.28,;14.44,-75.81,;13.2,-76.72,;11.79,-76.09,;11.63,-74.55,;12.88,-73.66,;10.54,-77,;10.68,-78.22,;16.95,-74,;17.94,-73.28,;17.1,-75.54,;15.95,-76.54,;16.58,-77.95,;15.95,-79.35,;16.85,-80.6,;18.38,-80.44,;19.01,-79.04,;18.11,-77.8,;18.43,-76.29,;19.55,-75.78,;13.8,-69.69,;25.69,-42.66,;26.58,-41.41,;54.55,-16.18,;53.42,-16.69,;54.55,-17.72,;55.88,-18.48,;57.22,-17.72,;57.22,-18.75,;57.22,-16.18,;57.22,-15.15,;58.55,-15.41,;59.88,-16.18,;59.88,-17.72,;61.22,-18.48,;61.22,-20.03,;62.28,-20.64,;59.88,-20.8,;58.55,-20.03,;58.55,-18.48,;57.66,-19.01,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01220 BindingDB Entry DOI: 10.7270/Q2DJ5KFM
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50574132 (CHEMBL4857875) Show SMILES [H][C@@]12CCC([C@H](C)CCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCc3cn(CCOCCOCCOCCOCCOCCOc4cc(ccn4)-c4cccc(CN([C@H]5CC[C@@H](CC5)NC)C(=O)c5sc6ccccc6c5Cl)c4)nn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,wU:108.116,112.122,102.110,96.103,5.5,73.73,wD:76.80,1.0,100.107,t:113,(63.84,-15.87,;63,-16.48,;62.69,-14.98,;61.16,-14.82,;60.53,-16.23,;59.03,-16.54,;58.21,-15.63,;58.56,-18.01,;57.05,-18.33,;56.58,-19.8,;55.07,-20.12,;54.59,-21.59,;53.09,-21.9,;52.61,-23.37,;51.11,-23.7,;50.63,-25.17,;49.12,-25.49,;48.65,-26.95,;47.14,-27.28,;46.67,-28.74,;45.16,-29.07,;44.69,-30.53,;43.18,-30.86,;42.7,-32.31,;41.2,-32.64,;40.72,-34.11,;39.22,-34.43,;38.74,-35.89,;37.24,-36.21,;36.76,-37.68,;35.25,-38,;34.78,-39.47,;33.27,-39.79,;32.8,-41.25,;31.29,-41.57,;30.82,-43.04,;29.31,-43.36,;28.83,-44.83,;27.33,-45.16,;26.85,-46.62,;25.4,-47.08,;25.4,-48.62,;24.16,-49.53,;24.33,-51.06,;23.09,-51.97,;23.26,-53.51,;22.01,-54.42,;22.18,-55.94,;20.94,-56.85,;21.11,-58.39,;19.87,-59.3,;20.03,-60.83,;18.79,-61.74,;18.95,-63.27,;17.72,-64.19,;17.88,-65.72,;16.64,-66.63,;16.81,-68.16,;15.56,-69.07,;15.73,-70.61,;14.49,-71.52,;14.66,-73.05,;13.41,-73.96,;12,-73.34,;11.84,-71.8,;13.09,-70.9,;13.58,-75.49,;12.34,-76.4,;12.5,-77.93,;13.91,-78.55,;15.15,-77.64,;16.55,-78.28,;16.72,-79.8,;15.47,-80.71,;15.63,-82.24,;14.38,-83.15,;12.97,-82.52,;12.82,-80.98,;14.06,-80.08,;11.73,-83.42,;11.86,-84.65,;18.12,-80.43,;19.12,-79.71,;18.29,-81.97,;17.14,-82.97,;17.76,-84.38,;17.13,-85.78,;18.03,-87.03,;19.57,-86.87,;20.2,-85.47,;19.29,-84.22,;19.62,-82.71,;20.74,-82.21,;14.99,-76.11,;26.87,-49.09,;27.77,-47.84,;61.68,-17.25,;60.55,-17.75,;61.68,-18.78,;63,-19.56,;64.35,-18.78,;64.35,-19.81,;64.35,-17.25,;64.35,-16.22,;65.68,-16.48,;67.01,-17.25,;67.01,-18.78,;68.35,-19.56,;68.35,-21.09,;69.41,-21.72,;67.01,-21.87,;65.68,-21.09,;65.68,-19.56,;64.78,-20.06,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01220 BindingDB Entry DOI: 10.7270/Q2DJ5KFM
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50574127 (CHEMBL4875874) Show SMILES [H][C@@]12CCC([C@H](C)CCCCCCOCCOCc3cn(CCOCCOCCOCCOc4cc(ccn4)-c4cccc(CN([C@H]5CC[C@@H](CC5)NC)C(=O)c5sc6ccccc6c5Cl)c4)nn3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C |r,wU:46.46,5.5,1.0,73.80,wD:49.53,75.83,81.89,85.95,69.76,t:86,(29.65,-18.91,;28.71,-19.33,;29.86,-20.36,;29.22,-21.76,;27.69,-21.6,;26.67,-22.75,;25.46,-22.48,;27.14,-24.22,;26.11,-25.36,;26.58,-26.82,;25.55,-27.96,;26.02,-29.43,;24.99,-30.58,;25.47,-32.04,;24.44,-33.19,;24.91,-34.65,;23.88,-35.8,;24.35,-37.27,;23.32,-38.41,;23.64,-39.9,;22.31,-40.67,;22.15,-42.2,;23.39,-43.11,;23.23,-44.64,;24.48,-45.55,;24.32,-47.08,;25.57,-47.99,;25.4,-49.53,;26.64,-50.43,;26.49,-51.97,;27.73,-52.87,;27.57,-54.41,;28.82,-55.32,;28.65,-56.85,;27.24,-57.46,;27.08,-59,;28.32,-59.91,;29.73,-59.29,;29.89,-57.76,;25.67,-59.62,;25.5,-61.16,;24.09,-61.78,;22.85,-60.87,;23.01,-59.33,;21.78,-58.42,;20.36,-59.04,;20.19,-60.57,;21.43,-61.49,;21.26,-63.01,;19.84,-63.63,;18.61,-62.72,;18.78,-61.18,;19.67,-65.17,;20.67,-65.89,;19.12,-58.12,;19.26,-56.9,;17.71,-58.74,;17.4,-60.24,;15.87,-60.39,;14.95,-61.63,;13.42,-61.46,;12.8,-60.05,;13.72,-58.81,;15.25,-58.98,;16.39,-57.95,;16.28,-56.73,;24.43,-58.71,;21.17,-39.64,;21.8,-38.23,;27.38,-20.11,;26.38,-20.82,;26.05,-19.33,;26.05,-17.8,;27.38,-17.02,;27.38,-18.05,;28.71,-17.8,;29.61,-18.31,;30.05,-17.02,;30.05,-15.49,;28.71,-14.71,;28.71,-13.17,;27.38,-12.4,;27.38,-11.17,;26.05,-13.17,;26.05,-14.71,;27.38,-15.49,;26.31,-16.1,)| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a
TBA					Assay Description Agonist activity at SMO in mouse NIH3T3 cells incubated for 2 hrs by Bright-Glo luciferase assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c01220 BindingDB Entry DOI: 10.7270/Q2DJ5KFM
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50196080 (CHEMBL3927217) Show SMILES CCCOC(=O)c1ccc(NC(=O)c2c(O)c3cc(OC)c(OC)cc3n(CCC)c2=O)cc1 Show InChI InChI=1S/C25H28N2O7/c1-5-11-27-18-14-20(33-4)19(32-3)13-17(18)22(28)21(24(27)30)23(29)26-16-9-7-15(8-10-16)25(31)34-12-6-2/h7-10,13-14,28H,5-6,11-12H2,1-4H3,(H,26,29)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	360	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...				Eur J Med Chem 121: 747-757 (2016) Article DOI: 10.1016/j.ejmech.2016.05.062 BindingDB Entry DOI: 10.7270/Q2W66NQ9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50196081 (CHEMBL3971451) Show SMILES CCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(O)=O)c1=O Show InChI InChI=1S/C23H24N2O5/c1-2-3-4-7-14-25-18-9-6-5-8-17(18)20(26)19(22(25)28)21(27)24-16-12-10-15(11-13-16)23(29)30/h5-6,8-13,26H,2-4,7,14H2,1H3,(H,24,27)(H,29,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	600	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...				Eur J Med Chem 121: 747-757 (2016) Article DOI: 10.1016/j.ejmech.2016.05.062 BindingDB Entry DOI: 10.7270/Q2W66NQ9
					More data for this Ligand-Target Pair
Smoothened homolog (Mus musculus)	BDBM50196075 (CHEMBL3894352) Show SMILES CCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(cc2)C(=O)OCCCC)c1=O Show InChI InChI=1S/C26H30N2O5/c1-3-5-9-16-28-21-11-8-7-10-20(21)23(29)22(25(28)31)24(30)27-19-14-12-18(13-15-19)26(32)33-17-6-4-2/h7-8,10-15,29H,3-6,9,16-17H2,1-2H3,(H,27,30)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	600	n/a	n/a	n/a	n/a
Universit£ di Siena Curated by ChEMBL					Assay Description Activity at Smo in mouse C3H10T1/2 cells assessed as induction of cell differentiation into osteoblast incubated for 6 days by alkaline phosphatase a...				Eur J Med Chem 121: 747-757 (2016) Article DOI: 10.1016/j.ejmech.2016.05.062 BindingDB Entry DOI: 10.7270/Q2W66NQ9
					More data for this Ligand-Target Pair

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