Compile Data Set for Download or QSAR

Found 63 hits Enz. Inhib. hit(s) with all data for entry = 50033727   

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))	BDBM50349262 (CHEMBL1807225 | CHEMBL1813106) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349262 (CHEMBL1807225 | CHEMBL1813106) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350335 (CHEMBL1813107) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(c1)C#N |r| Show InChI InChI=1S/C28H24N6O3/c29-16-18-6-4-9-20(14-18)25-22(10-5-11-30-25)31-27(36)32-12-13-33-24(17-32)26(35)34(28(33)37)23-15-21(23)19-7-2-1-3-8-19/h1-11,14,21,23,35H,12-13,15,17H2,(H,31,36)/t21-,23+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350339 (CHEMBL1813111) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r| Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350339 (CHEMBL1813111) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r| Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350338 (CHEMBL1813110) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C25H23ClN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350339 (CHEMBL1813111) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r| Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349259 (CHEMBL1807222 | CHEMBL1813105) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1ccccc1 |r| Show InChI InChI=1S/C27H25N5O3/c33-25-23-17-30(26(34)29-21-12-7-13-28-24(21)19-10-5-2-6-11-19)14-15-31(23)27(35)32(25)22-16-20(22)18-8-3-1-4-9-18/h1-13,20,22,33H,14-17H2,(H,29,34)/t20-,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349259 (CHEMBL1807222 | CHEMBL1813105) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1ccccc1 |r| Show InChI InChI=1S/C27H25N5O3/c33-25-23-17-30(26(34)29-21-12-7-13-28-24(21)19-10-5-2-6-11-19)14-15-31(23)27(35)32(25)22-16-20(22)18-8-3-1-4-9-18/h1-13,20,22,33H,14-17H2,(H,29,34)/t20-,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350342 (CHEMBL1813114) Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349262 (CHEMBL1807225 | CHEMBL1813106) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349268 (CHEMBL1807231 | CHEMBL1813109) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350335 (CHEMBL1813107) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(c1)C#N |r| Show InChI InChI=1S/C28H24N6O3/c29-16-18-6-4-9-20(14-18)25-22(10-5-11-30-25)31-27(36)32-12-13-33-24(17-32)26(35)34(28(33)37)23-15-21(23)19-7-2-1-3-8-19/h1-11,14,21,23,35H,12-13,15,17H2,(H,31,36)/t21-,23+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350342 (CHEMBL1813114) Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349268 (CHEMBL1807231 | CHEMBL1813109) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349268 (CHEMBL1807231 | CHEMBL1813109) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C25H24N6O3/c32-23-21-16-28(24(33)27-22-11-12-26-31(22)18-9-5-2-6-10-18)13-14-29(21)25(34)30(23)20-15-19(20)17-7-3-1-4-8-17/h1-12,19-20,32H,13-16H2,(H,27,33)/t19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350338 (CHEMBL1813110) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C25H23ClN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350341 (CHEMBL1813113) Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C29H28N4O3/c1-29-19-31(27(35)30-24-15-9-8-14-22(24)20-10-4-2-5-11-20)16-17-32(29)28(36)33(26(29)34)25-18-23(25)21-12-6-3-7-13-21/h2-15,23,25H,16-19H2,1H3,(H,30,35)/t23-,25+,29+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349266 (CHEMBL1807229 | CHEMBL1813108) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1ccsc1 |r| Show InChI InChI=1S/C25H23N5O3S/c31-23-21-14-28(24(32)27-19-7-4-9-26-22(19)17-8-12-34-15-17)10-11-29(21)25(33)30(23)20-13-18(20)16-5-2-1-3-6-16/h1-9,12,15,18,20,31H,10-11,13-14H2,(H,27,32)/t18-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349282 (CHEMBL1808284 | CHEMBL1813096) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C28H26N4O3/c33-26-25-18-30(27(34)29-23-14-8-7-13-21(23)19-9-3-1-4-10-19)15-16-31(25)28(35)32(26)24-17-22(24)20-11-5-2-6-12-20/h1-14,22,24,33H,15-18H2,(H,29,34)/t22-,24+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350342 (CHEMBL1813114) Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccnn1-c1ccccc1 |r| Show InChI InChI=1S/C26H26N6O3/c1-26-17-29(24(34)28-22-12-13-27-32(22)19-10-6-3-7-11-19)14-15-30(26)25(35)31(23(26)33)21-16-20(21)18-8-4-2-5-9-18/h2-13,20-21H,14-17H2,1H3,(H,28,34)/t20-,21+,26+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350335 (CHEMBL1813107) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(c1)C#N |r| Show InChI InChI=1S/C28H24N6O3/c29-16-18-6-4-9-20(14-18)25-22(10-5-11-30-25)31-27(36)32-12-13-33-24(17-32)26(35)34(28(33)37)23-15-21(23)19-7-2-1-3-8-19/h1-11,14,21,23,35H,12-13,15,17H2,(H,31,36)/t21-,23+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350341 (CHEMBL1813113) Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C29H28N4O3/c1-29-19-31(27(35)30-24-15-9-8-14-22(24)20-10-4-2-5-11-20)16-17-32(29)28(36)33(26(29)34)25-18-23(25)21-12-6-3-7-13-21/h2-15,23,25H,16-19H2,1H3,(H,30,35)/t23-,25+,29+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349259 (CHEMBL1807222 | CHEMBL1813105) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1ccccc1 |r| Show InChI InChI=1S/C27H25N5O3/c33-25-23-17-30(26(34)29-21-12-7-13-28-24(21)19-10-5-2-6-11-19)14-15-31(23)27(35)32(25)22-16-20(22)18-8-3-1-4-9-18/h1-13,20,22,33H,14-17H2,(H,29,34)/t20-,22+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350338 (CHEMBL1813110) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(Cl)c1 |r| Show InChI InChI=1S/C25H23ClN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	32	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349297 (CHEMBL1808456 | CHEMBL1813104) Show SMILES CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCn3c(C2)c(O)n([C@H]2C[C@@H]2c2ccccc2)c3=O)c(Cl)c1 |r| Show InChI InChI=1S/C23H22Cl2N4O5S/c1-35(33,34)14-9-16(24)20(17(25)10-14)26-22(31)27-7-8-28-19(12-27)21(30)29(23(28)32)18-11-15(18)13-5-3-2-4-6-13/h2-6,9-10,15,18,30H,7-8,11-12H2,1H3,(H,26,31)/t15-,18+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349282 (CHEMBL1808284 | CHEMBL1813096) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C28H26N4O3/c33-26-25-18-30(27(34)29-23-14-8-7-13-21(23)19-9-3-1-4-10-19)15-16-31(25)28(35)32(26)24-17-22(24)20-11-5-2-6-12-20/h1-14,22,24,33H,15-18H2,(H,29,34)/t22-,24+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349266 (CHEMBL1807229 | CHEMBL1813108) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1ccsc1 |r| Show InChI InChI=1S/C25H23N5O3S/c31-23-21-14-28(24(32)27-19-7-4-9-26-22(19)17-8-12-34-15-17)10-11-29(21)25(33)30(23)20-13-18(20)16-5-2-1-3-6-16/h1-9,12,15,18,20,31H,10-11,13-14H2,(H,27,32)/t18-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349297 (CHEMBL1808456 | CHEMBL1813104) Show SMILES CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCn3c(C2)c(O)n([C@H]2C[C@@H]2c2ccccc2)c3=O)c(Cl)c1 |r| Show InChI InChI=1S/C23H22Cl2N4O5S/c1-35(33,34)14-9-16(24)20(17(25)10-14)26-22(31)27-7-8-28-19(12-27)21(30)29(23(28)32)18-11-15(18)13-5-3-2-4-6-13/h2-6,9-10,15,18,30H,7-8,11-12H2,1H3,(H,26,31)/t15-,18+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349282 (CHEMBL1808284 | CHEMBL1813096) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C28H26N4O3/c33-26-25-18-30(27(34)29-23-14-8-7-13-21(23)19-9-3-1-4-10-19)15-16-31(25)28(35)32(26)24-17-22(24)20-11-5-2-6-12-20/h1-14,22,24,33H,15-18H2,(H,29,34)/t22-,24+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349282 (CHEMBL1808284 | CHEMBL1813096) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C28H26N4O3/c33-26-25-18-30(27(34)29-23-14-8-7-13-21(23)19-9-3-1-4-10-19)15-16-31(25)28(35)32(26)24-17-22(24)20-11-5-2-6-12-20/h1-14,22,24,33H,15-18H2,(H,29,34)/t22-,24+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	48	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350341 (CHEMBL1813113) Show SMILES C[C@@]12CN(CCN1C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C29H28N4O3/c1-29-19-31(27(35)30-24-15-9-8-14-22(24)20-10-4-2-5-11-20)16-17-32(29)28(36)33(26(29)34)25-18-23(25)21-12-6-3-7-13-21/h2-15,23,25H,16-19H2,1H3,(H,30,35)/t23-,25+,29+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349297 (CHEMBL1808456 | CHEMBL1813104) Show SMILES CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCn3c(C2)c(O)n([C@H]2C[C@@H]2c2ccccc2)c3=O)c(Cl)c1 |r| Show InChI InChI=1S/C23H22Cl2N4O5S/c1-35(33,34)14-9-16(24)20(17(25)10-14)26-22(31)27-7-8-28-19(12-27)21(30)29(23(28)32)18-11-15(18)13-5-3-2-4-6-13/h2-6,9-10,15,18,30H,7-8,11-12H2,1H3,(H,26,31)/t15-,18+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	68	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349282 (CHEMBL1808284 | CHEMBL1813096) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C28H26N4O3/c33-26-25-18-30(27(34)29-23-14-8-7-13-21(23)19-9-3-1-4-10-19)15-16-31(25)28(35)32(26)24-17-22(24)20-11-5-2-6-12-20/h1-14,22,24,33H,15-18H2,(H,29,34)/t22-,24+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350331 (CHEMBL1813103) Show SMILES CN(C)C(=O)c1cc(Cl)c(NC(=O)N2CCn3c(C2)c(O)n([C@H]2C[C@@H]2c2ccccc2)c3=O)c(Cl)c1 |r| Show InChI InChI=1S/C25H25Cl2N5O4/c1-29(2)22(33)15-10-17(26)21(18(27)11-15)28-24(35)30-8-9-31-20(13-30)23(34)32(25(31)36)19-12-16(19)14-6-4-3-5-7-14/h3-7,10-11,16,19,34H,8-9,12-13H2,1-2H3,(H,28,35)/t16-,19+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	77	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349266 (CHEMBL1807229 | CHEMBL1813108) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1ccsc1 |r| Show InChI InChI=1S/C25H23N5O3S/c31-23-21-14-28(24(32)27-19-7-4-9-26-22(19)17-8-12-34-15-17)10-11-29(21)25(33)30(23)20-13-18(20)16-5-2-1-3-6-16/h1-9,12,15,18,20,31H,10-11,13-14H2,(H,27,32)/t18-,20+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	89	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349282 (CHEMBL1808284 | CHEMBL1813096) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C28H26N4O3/c33-26-25-18-30(27(34)29-23-14-8-7-13-21(23)19-9-3-1-4-10-19)15-16-31(25)28(35)32(26)24-17-22(24)20-11-5-2-6-12-20/h1-14,22,24,33H,15-18H2,(H,29,34)/t22-,24+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349298 (CHEMBL1808457 | CHEMBL1813102) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1c(Cl)cc(cc1Cl)C#N |r| Show InChI InChI=1S/C23H19Cl2N5O3/c24-16-8-13(11-26)9-17(25)20(16)27-22(32)28-6-7-29-19(12-28)21(31)30(23(29)33)18-10-15(18)14-4-2-1-3-5-14/h1-5,8-9,15,18,31H,6-7,10,12H2,(H,27,32)/t15-,18+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349282 (CHEMBL1808284 | CHEMBL1813096) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C28H26N4O3/c33-26-25-18-30(27(34)29-23-14-8-7-13-21(23)19-9-3-1-4-10-19)15-16-31(25)28(35)32(26)24-17-22(24)20-11-5-2-6-12-20/h1-14,22,24,33H,15-18H2,(H,29,34)/t22-,24+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349282 (CHEMBL1808284 | CHEMBL1813096) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C28H26N4O3/c33-26-25-18-30(27(34)29-23-14-8-7-13-21(23)19-9-3-1-4-10-19)15-16-31(25)28(35)32(26)24-17-22(24)20-11-5-2-6-12-20/h1-14,22,24,33H,15-18H2,(H,29,34)/t22-,24+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350331 (CHEMBL1813103) Show SMILES CN(C)C(=O)c1cc(Cl)c(NC(=O)N2CCn3c(C2)c(O)n([C@H]2C[C@@H]2c2ccccc2)c3=O)c(Cl)c1 |r| Show InChI InChI=1S/C25H25Cl2N5O4/c1-29(2)22(33)15-10-17(26)21(18(27)11-15)28-24(35)30-8-9-31-20(13-30)23(34)32(25(31)36)19-12-16(19)14-6-4-3-5-7-14/h3-7,10-11,16,19,34H,8-9,12-13H2,1-2H3,(H,28,35)/t16-,19+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349298 (CHEMBL1808457 | CHEMBL1813102) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1c(Cl)cc(cc1Cl)C#N |r| Show InChI InChI=1S/C23H19Cl2N5O3/c24-16-8-13(11-26)9-17(25)20(16)27-22(32)28-6-7-29-19(12-28)21(31)30(23(29)33)18-10-15(18)14-4-2-1-3-5-14/h1-5,8-9,15,18,31H,6-7,10,12H2,(H,27,32)/t15-,18+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50350331 (CHEMBL1813103) Show SMILES CN(C)C(=O)c1cc(Cl)c(NC(=O)N2CCn3c(C2)c(O)n([C@H]2C[C@@H]2c2ccccc2)c3=O)c(Cl)c1 |r| Show InChI InChI=1S/C25H25Cl2N5O4/c1-29(2)22(33)15-10-17(26)21(18(27)11-15)28-24(35)30-8-9-31-20(13-30)23(34)32(25(31)36)19-12-16(19)14-6-4-3-5-7-14/h3-7,10-11,16,19,34H,8-9,12-13H2,1-2H3,(H,28,35)/t16-,19+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349294 (CHEMBL1808453 | CHEMBL1813101) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1c(Cl)cc(F)cc1Cl |r| Show InChI InChI=1S/C22H19Cl2FN4O3/c23-15-8-13(25)9-16(24)19(15)26-21(31)27-6-7-28-18(11-27)20(30)29(22(28)32)17-10-14(17)12-4-2-1-3-5-12/h1-5,8-9,14,17,30H,6-7,10-11H2,(H,26,31)/t14-,17+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349282 (CHEMBL1808284 | CHEMBL1813096) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1 |r| Show InChI InChI=1S/C28H26N4O3/c33-26-25-18-30(27(34)29-23-14-8-7-13-21(23)19-9-3-1-4-10-19)15-16-31(25)28(35)32(26)24-17-22(24)20-11-5-2-6-12-20/h1-14,22,24,33H,15-18H2,(H,29,34)/t22-,24+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349294 (CHEMBL1808453 | CHEMBL1813101) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1c(Cl)cc(F)cc1Cl |r| Show InChI InChI=1S/C22H19Cl2FN4O3/c23-15-8-13(25)9-16(24)19(15)26-21(31)27-6-7-28-18(11-27)20(30)29(22(28)32)17-10-14(17)12-4-2-1-3-5-12/h1-5,8-9,14,17,30H,6-7,10-11H2,(H,26,31)/t14-,17+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349277 (CHEMBL1808279 | CHEMBL1813097 | CHEMBL1813099) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl |r| Show InChI InChI=1S/C22H20Cl2N4O3/c23-15-7-4-8-16(19(15)24)25-21(30)26-9-10-27-18(12-26)20(29)28(22(27)31)17-11-14(17)13-5-2-1-3-6-13/h1-8,14,17,29H,9-12H2,(H,25,30)/t14-,17+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349277 (CHEMBL1808279 | CHEMBL1813097 | CHEMBL1813099) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl |r| Show InChI InChI=1S/C22H20Cl2N4O3/c23-15-7-4-8-16(19(15)24)25-21(30)26-9-10-27-18(12-26)20(29)28(22(27)31)17-11-14(17)13-5-2-1-3-6-13/h1-8,14,17,29H,9-12H2,(H,25,30)/t14-,17+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349277 (CHEMBL1808279 | CHEMBL1813097 | CHEMBL1813099) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl |r| Show InChI InChI=1S/C22H20Cl2N4O3/c23-15-7-4-8-16(19(15)24)25-21(30)26-9-10-27-18(12-26)20(29)28(22(27)31)17-11-14(17)13-5-2-1-3-6-13/h1-8,14,17,29H,9-12H2,(H,25,30)/t14-,17+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	430	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50349298 (CHEMBL1808457 | CHEMBL1813102) Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1c(Cl)cc(cc1Cl)C#N |r| Show InChI InChI=1S/C23H19Cl2N5O3/c24-16-8-13(11-26)9-17(25)20(16)27-22(32)28-6-7-29-19(12-28)21(31)30(23(29)33)18-10-15(18)14-4-2-1-3-5-14/h1-5,8-9,15,18,31H,6-7,10,12H2,(H,27,32)/t15-,18+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	450	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum				Bioorg Med Chem Lett 21: 4429-35 (2011) Article DOI: 10.1016/j.bmcl.2011.06.023 BindingDB Entry DOI: 10.7270/Q2K074NQ
					More data for this Ligand-Target Pair

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