Compile Data Set for Download or QSAR

Found 35 hits Enz. Inhib. hit(s) with all data for entry = 50004249   

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))	BDBM50480723 (CHEMBL561533) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccccc1OC Show InChI InChI=1S/C23H29N3O2/c1-4-8-18(9-5-2)23(27)24-15-17-12-13-20-19(14-17)16-25-26(20)21-10-6-7-11-22(21)28-3/h6-7,10-14,16,18H,4-5,8-9,15H2,1-3H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479580 (CHEMBL563928) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccc(OC)cc1 Show InChI InChI=1S/C23H29N3O2/c1-4-6-18(7-5-2)23(27)24-15-17-8-13-22-19(14-17)16-25-26(22)20-9-11-21(28-3)12-10-20/h8-14,16,18H,4-7,15H2,1-3H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479576 (CHEMBL562270) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1cccc(C)c1 Show InChI InChI=1S/C23H29N3O/c1-4-7-19(8-5-2)23(27)24-15-18-11-12-22-20(14-18)16-25-26(22)21-10-6-9-17(3)13-21/h6,9-14,16,19H,4-5,7-8,15H2,1-3H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479579 (CHEMBL561735) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1cccc(OC)c1 Show InChI InChI=1S/C23H29N3O2/c1-4-7-18(8-5-2)23(27)24-15-17-11-12-22-19(13-17)16-25-26(22)20-9-6-10-21(14-20)28-3/h6,9-14,16,18H,4-5,7-8,15H2,1-3H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479577 (CHEMBL551065) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1cccc(C)c1C Show InChI InChI=1S/C24H31N3O/c1-5-8-20(9-6-2)24(28)25-15-19-12-13-23-21(14-19)16-26-27(23)22-11-7-10-17(3)18(22)4/h7,10-14,16,20H,5-6,8-9,15H2,1-4H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479566 (CHEMBL561069) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C22H26FN3O/c1-3-5-17(6-4-2)22(27)24-14-16-7-12-21-18(13-16)15-25-26(21)20-10-8-19(23)9-11-20/h7-13,15,17H,3-6,14H2,1-2H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479583 (CHEMBL550190) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccc(OC)nc1 Show InChI InChI=1S/C22H28N4O2/c1-4-6-17(7-5-2)22(27)24-13-16-8-10-20-18(12-16)14-25-26(20)19-9-11-21(28-3)23-15-19/h8-12,14-15,17H,4-7,13H2,1-3H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50480727 (CHEMBL557114) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1cccc2CCCCc12 Show InChI InChI=1S/C26H33N3O/c1-3-8-21(9-4-2)26(30)27-17-19-14-15-24-22(16-19)18-28-29(24)25-13-7-11-20-10-5-6-12-23(20)25/h7,11,13-16,18,21H,3-6,8-10,12,17H2,1-2H3,(H,27,30)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	150	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479591 (CHEMBL561330) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccccc1C Show InChI InChI=1S/C23H29N3O/c1-4-8-19(9-5-2)23(27)24-15-18-12-13-22-20(14-18)16-25-26(22)21-11-7-6-10-17(21)3/h6-7,10-14,16,19H,4-5,8-9,15H2,1-3H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479575 (CHEMBL564222) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccccc1 Show InChI InChI=1S/C22H27N3O/c1-3-8-18(9-4-2)22(26)23-15-17-12-13-21-19(14-17)16-24-25(21)20-10-6-5-7-11-20/h5-7,10-14,16,18H,3-4,8-9,15H2,1-2H3,(H,23,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479572 (CHEMBL560932) Show SMILES CCCN(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C21H25FN4O/c1-3-11-25(12-4-2)21(27)23-14-16-5-10-20-17(13-16)15-24-26(20)19-8-6-18(22)7-9-19/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,23,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479570 (CHEMBL562811) Show SMILES CCCC(C)(C)C(=O)NCc1ccc2n(ncc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C21H24FN3O/c1-4-11-21(2,3)20(26)23-13-15-5-10-19-16(12-15)14-24-25(19)18-8-6-17(22)7-9-18/h5-10,12,14H,4,11,13H2,1-3H3,(H,23,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	330	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50480725 (CHEMBL563112) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1cccnc1OC Show InChI InChI=1S/C22H28N4O2/c1-4-7-17(8-5-2)21(27)24-14-16-10-11-19-18(13-16)15-25-26(19)20-9-6-12-23-22(20)28-3/h6,9-13,15,17H,4-5,7-8,14H2,1-3H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	340	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50480731 (CHEMBL552208) Show SMILES CCCC(C)C(=O)NCc1ccc2n(ncc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C20H22FN3O/c1-3-4-14(2)20(25)22-12-15-5-10-19-16(11-15)13-23-24(19)18-8-6-17(21)7-9-18/h5-11,13-14H,3-4,12H2,1-2H3,(H,22,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479590 (CHEMBL556427) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1cccc(F)c1 Show InChI InChI=1S/C22H26FN3O/c1-3-6-17(7-4-2)22(27)24-14-16-10-11-21-18(12-16)15-25-26(21)20-9-5-8-19(23)13-20/h5,8-13,15,17H,3-4,6-7,14H2,1-2H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	680	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479567 (CHEMBL550254) Show SMILES CCC(CC)C(=O)NCc1ccc2n(ncc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C20H22FN3O/c1-3-15(4-2)20(25)22-12-14-5-10-19-16(11-14)13-23-24(19)18-8-6-17(21)7-9-18/h5-11,13,15H,3-4,12H2,1-2H3,(H,22,25)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	720	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50480728 (CHEMBL563992) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccc(C)cc1 Show InChI InChI=1S/C23H29N3O/c1-4-6-19(7-5-2)23(27)24-15-18-10-13-22-20(14-18)16-25-26(22)21-11-8-17(3)9-12-21/h8-14,16,19H,4-7,15H2,1-3H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479574 (CHEMBL550661) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccccc1F Show InChI InChI=1S/C22H26FN3O/c1-3-7-17(8-4-2)22(27)24-14-16-11-12-20-18(13-16)15-25-26(20)21-10-6-5-9-19(21)23/h5-6,9-13,15,17H,3-4,7-8,14H2,1-2H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	900	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479578 (CHEMBL561995) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1c(C)cccc1C |(26.82,-4.39,;26.05,-5.72,;24.51,-5.72,;23.74,-7.06,;24.51,-8.39,;26.05,-8.39,;26.82,-9.72,;22.2,-7.06,;21.43,-5.72,;21.43,-8.39,;19.89,-8.39,;19.12,-9.72,;17.58,-9.72,;16.81,-11.06,;17.58,-12.39,;17.1,-13.85,;18.35,-14.76,;19.6,-13.85,;19.12,-12.39,;19.89,-11.06,;15.64,-14.33,;14.5,-13.3,;14.82,-11.79,;13.03,-13.78,;12.71,-15.28,;13.86,-16.31,;15.32,-15.84,;16.46,-16.87,)| Show InChI InChI=1S/C24H31N3O/c1-5-8-20(9-6-2)24(28)25-15-19-12-13-22-21(14-19)16-26-27(22)23-17(3)10-7-11-18(23)4/h7,10-14,16,20H,5-6,8-9,15H2,1-4H3,(H,25,28)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	950	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479569 (CHEMBL568916) Show SMILES CCCCC(=O)NCc1ccc2n(ncc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C19H20FN3O/c1-2-3-4-19(24)21-12-14-5-10-18-15(11-14)13-22-23(18)17-8-6-16(20)7-9-17/h5-11,13H,2-4,12H2,1H3,(H,21,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479586 (CHEMBL559001) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccc(Cl)cc1 Show InChI InChI=1S/C22H26ClN3O/c1-3-5-17(6-4-2)22(27)24-14-16-7-12-21-18(13-16)15-25-26(21)20-10-8-19(23)9-11-20/h7-13,15,17H,3-6,14H2,1-2H3,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479573 (CHEMBL551932) Show SMILES CCCN(CCC)C(=O)N(C)Cc1ccc2n(ncc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C22H27FN4O/c1-4-12-26(13-5-2)22(28)25(3)16-17-6-11-21-18(14-17)15-24-27(21)20-9-7-19(23)8-10-20/h6-11,14-15H,4-5,12-13,16H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50480724 (CHEMBL551873) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccc(cc1)C(C)=O Show InChI InChI=1S/C24H29N3O2/c1-4-6-20(7-5-2)24(29)25-15-18-8-13-23-21(14-18)16-26-27(23)22-11-9-19(10-12-22)17(3)28/h8-14,16,20H,4-7,15H2,1-3H3,(H,25,29)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479581 (CHEMBL559874) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccc(cc1)C(=O)OC(C)(C)C Show InChI InChI=1S/C27H35N3O3/c1-6-8-20(9-7-2)25(31)28-17-19-10-15-24-22(16-19)18-29-30(24)23-13-11-21(12-14-23)26(32)33-27(3,4)5/h10-16,18,20H,6-9,17H2,1-5H3,(H,28,31)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50480730 (CHEMBL557448) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1cccnc1 Show InChI InChI=1S/C21H26N4O/c1-3-6-17(7-4-2)21(26)23-13-16-9-10-20-18(12-16)14-24-25(20)19-8-5-11-22-15-19/h5,8-12,14-15,17H,3-4,6-7,13H2,1-2H3,(H,23,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.83E+3	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479589 (CHEMBL564987) Show SMILES CCCC(CCC)C(=O)N(C)Cc1ccc2n(ncc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C23H28FN3O/c1-4-6-18(7-5-2)23(28)26(3)16-17-8-13-22-19(14-17)15-25-27(22)21-11-9-20(24)10-12-21/h8-15,18H,4-7,16H2,1-3H3	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479582 (CHEMBL557518) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccncc1 Show InChI InChI=1S/C21H26N4O/c1-3-5-17(6-4-2)21(26)23-14-16-7-8-20-18(13-16)15-24-25(20)19-9-11-22-12-10-19/h7-13,15,17H,3-6,14H2,1-2H3,(H,23,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	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
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50480729 (CHEMBL550191) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ncccn1 Show InChI InChI=1S/C20H25N5O/c1-3-6-16(7-4-2)19(26)23-13-15-8-9-18-17(12-15)14-24-25(18)20-21-10-5-11-22-20/h5,8-12,14,16H,3-4,6-7,13H2,1-2H3,(H,23,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479568 (CHEMBL563781) Show SMILES CC(C)(C)C(=O)NCc1ccc2n(ncc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C19H20FN3O/c1-19(2,3)18(24)21-11-13-4-9-17-14(10-13)12-22-23(17)16-7-5-15(20)6-8-16/h4-10,12H,11H2,1-3H3,(H,21,24)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50480726 (CHEMBL561872) Show SMILES Fc1ccc(cc1)-n1ncc2cc(CNC(=O)Cc3ccccc3)ccc12 Show InChI InChI=1S/C22H18FN3O/c23-19-7-9-20(10-8-19)26-21-11-6-17(12-18(21)15-25-26)14-24-22(27)13-16-4-2-1-3-5-16/h1-12,15H,13-14H2,(H,24,27)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479571 (CHEMBL562650) Show SMILES Fc1ccc(cc1)-n1ncc2cc(CNC(=O)c3ccccc3)ccc12 Show InChI InChI=1S/C21H16FN3O/c22-18-7-9-19(10-8-18)25-20-11-6-15(12-17(20)14-24-25)13-23-21(26)16-4-2-1-3-5-16/h1-12,14H,13H2,(H,23,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479585 (CHEMBL550928) Show SMILES Fc1ccc(cc1)-n1ncc2cc(CNC(=O)C3CCCCC3)ccc12 Show InChI InChI=1S/C21H22FN3O/c22-18-7-9-19(10-8-18)25-20-11-6-15(12-17(20)14-24-25)13-23-21(26)16-4-2-1-3-5-16/h6-12,14,16H,1-5,13H2,(H,23,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479588 (CHEMBL563007) Show SMILES CC(C)C(=O)NCc1ccc2n(ncc2c1)-c1ccc(F)cc1 Show InChI InChI=1S/C18H18FN3O/c1-12(2)18(23)20-10-13-3-8-17-14(9-13)11-21-22(17)16-6-4-15(19)5-7-16/h3-9,11-12H,10H2,1-2H3,(H,20,23)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479584 (CHEMBL557809) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1ccccn1 Show InChI InChI=1S/C21H26N4O/c1-3-7-17(8-4-2)21(26)23-14-16-10-11-19-18(13-16)15-24-25(19)20-9-5-6-12-22-20/h5-6,9-13,15,17H,3-4,7-8,14H2,1-2H3,(H,23,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair
Smoothened homolog (Homo sapiens (Human))	BDBM50479587 (CHEMBL550152) Show SMILES CCCC(CCC)C(=O)NCc1ccc2n(ncc2c1)-c1cnccn1 Show InChI InChI=1S/C20H25N5O/c1-3-5-16(6-4-2)20(26)23-12-15-7-8-18-17(11-15)13-24-25(18)19-14-21-9-10-22-19/h7-11,13-14,16H,3-6,12H2,1-2H3,(H,23,26)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
IRBM-Merck Research Laboratories Rome Curated by ChEMBL					Assay Description Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS				Bioorg Med Chem Lett 19: 4191-5 (2009) Article DOI: 10.1016/j.bmcl.2009.05.112 BindingDB Entry DOI: 10.7270/Q2WW7MJX
					More data for this Ligand-Target Pair