Compile Data Set for Download or QSAR

Found 57 hits Enz. Inhib. hit(s) with all data for entry = 50010468   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Smoothened homolog (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by luciferase reporter gene 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 (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	MCE 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
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by luciferase reporter gene 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 (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by luciferase reporter gene 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 (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of SMO-mediated hedgehog signalling pathway in human HPEM cells by luciferase reporter gene 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
Cytochrome P450 2C9 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG				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
Cytochrome P450 2C9 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				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
Cytochrome P450 2D6 (Homo sapiens (Human))	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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				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
Cytochrome P450 3A4 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				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
Cytochrome P450 1A2 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				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
Cytochrome P450 2C19 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				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
Cytochrome P450 2C9 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C9 (unknown origin)				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
Cytochrome P450 2D6 (Homo sapiens (Human))	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 UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2D6 (unknown origin)				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
Cytochrome P450 3A4 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				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
Cytochrome P450 1A2 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP1A2 (unknown origin)				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
Cytochrome P450 2C19 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of CYP2C19 (unknown origin)				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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG				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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG				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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG				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
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human))	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 MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human ERG				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)	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)	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)	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)	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)	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)	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)	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	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 (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank 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 Binding affinity to human 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)	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)	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)	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)	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)	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)	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 (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.5	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Binding affinity to human 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)	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)	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)	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)	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)	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)	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 (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	MCE 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 Binding affinity to human 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)	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)	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 (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	n/a	n/a	3	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled cyclopamine from human 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)	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)	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 (Homo sapiens (Human))	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 DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	130	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled cyclopamine from human 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

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