Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50040873   

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
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50401323 (CHEMBL2205230) Show SMILES CCc1cc2n(C)c(C(=O)NC3CCN(CC3)C(=O)CO)c(OCC(F)(F)F)c2c(=O)n1CC(=O)c1ccccc1 Show InChI InChI=1S/C28H31F3N4O6/c1-3-19-13-20-23(27(40)35(19)14-21(37)17-7-5-4-6-8-17)25(41-16-28(29,30)31)24(33(20)2)26(39)32-18-9-11-34(12-10-18)22(38)15-36/h4-8,13,18,36H,3,9-12,14-16H2,1-2H3,(H,32,39)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...				Bioorg Med Chem 20: 5507-17 (2012) Article DOI: 10.1016/j.bmc.2012.07.034 BindingDB Entry DOI: 10.7270/Q2ZS2XP4
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50401324 (CHEMBL2205229) Show SMILES CCc1cc2n(C)c(C(=O)NC3CCN(CC3)C(=O)CO)c(OCC(F)F)c2c(=O)n1CC(=O)c1ccccc1 Show InChI InChI=1S/C28H32F2N4O6/c1-3-19-13-20-24(28(39)34(19)14-21(36)17-7-5-4-6-8-17)26(40-16-22(29)30)25(32(20)2)27(38)31-18-9-11-33(12-10-18)23(37)15-35/h4-8,13,18,22,35H,3,9-12,14-16H2,1-2H3,(H,31,38)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...				Bioorg Med Chem 20: 5507-17 (2012) Article DOI: 10.1016/j.bmc.2012.07.034 BindingDB Entry DOI: 10.7270/Q2ZS2XP4
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50401328 (CHEMBL2087239) Show SMILES COc1c(C(=O)NC2CCN(CC2)C(=O)CO)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21 Show InChI InChI=1S/C29H30N4O6/c1-31-25-20-10-6-7-11-21(20)33(16-22(35)18-8-4-3-5-9-18)29(38)24(25)27(39-2)26(31)28(37)30-19-12-14-32(15-13-19)23(36)17-34/h3-11,19,34H,12-17H2,1-2H3,(H,30,37)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...				Bioorg Med Chem 20: 5507-17 (2012) Article DOI: 10.1016/j.bmc.2012.07.034 BindingDB Entry DOI: 10.7270/Q2ZS2XP4
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50401325 (CHEMBL2205228) Show SMILES CCc1cc2n(C)c(C(=O)NC3CCN(CC3)C(=O)CO)c(OCCF)c2c(=O)n1CC(=O)c1ccccc1 Show InChI InChI=1S/C28H33FN4O6/c1-3-20-15-21-24(28(38)33(20)16-22(35)18-7-5-4-6-8-18)26(39-14-11-29)25(31(21)2)27(37)30-19-9-12-32(13-10-19)23(36)17-34/h4-8,15,19,34H,3,9-14,16-17H2,1-2H3,(H,30,37)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...				Bioorg Med Chem 20: 5507-17 (2012) Article DOI: 10.1016/j.bmc.2012.07.034 BindingDB Entry DOI: 10.7270/Q2ZS2XP4
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50401329 (CHEMBL2205225) Show SMILES CCc1cc2n(C)c(C(=O)NC3CCN(CC3)C(=O)CO)c(OC)c2c(=O)n1CC(=O)c1ccccc1 Show InChI InChI=1S/C27H32N4O6/c1-4-19-14-20-23(27(36)31(19)15-21(33)17-8-6-5-7-9-17)25(37-3)24(29(20)2)26(35)28-18-10-12-30(13-11-18)22(34)16-32/h5-9,14,18,32H,4,10-13,15-16H2,1-3H3,(H,28,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...				Bioorg Med Chem 20: 5507-17 (2012) Article DOI: 10.1016/j.bmc.2012.07.034 BindingDB Entry DOI: 10.7270/Q2ZS2XP4
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50401326 (CHEMBL2205227) Show SMILES CCOc1c(C(=O)NC2CCN(CC2)C(=O)CO)n(C)c2cc(CC)n(CC(=O)c3ccccc3)c(=O)c12 Show InChI InChI=1S/C28H34N4O6/c1-4-20-15-21-24(28(37)32(20)16-22(34)18-9-7-6-8-10-18)26(38-5-2)25(30(21)3)27(36)29-19-11-13-31(14-12-19)23(35)17-33/h6-10,15,19,33H,4-5,11-14,16-17H2,1-3H3,(H,29,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.90	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...				Bioorg Med Chem 20: 5507-17 (2012) Article DOI: 10.1016/j.bmc.2012.07.034 BindingDB Entry DOI: 10.7270/Q2ZS2XP4
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50401330 (CHEMBL2205224) Show SMILES COc1c(C(=O)NC2CCN(CC2)C(=O)CO)n(C)c2cc(C)n(CC(=O)c3ccccc3)c(=O)c12 Show InChI InChI=1S/C26H30N4O6/c1-16-13-19-22(26(35)30(16)14-20(32)17-7-5-4-6-8-17)24(36-3)23(28(19)2)25(34)27-18-9-11-29(12-10-18)21(33)15-31/h4-8,13,18,31H,9-12,14-15H2,1-3H3,(H,27,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...				Bioorg Med Chem 20: 5507-17 (2012) Article DOI: 10.1016/j.bmc.2012.07.034 BindingDB Entry DOI: 10.7270/Q2ZS2XP4
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50401327 (CHEMBL2205226) Show SMILES CCc1c(C(=O)NC2CCN(CC2)C(=O)CO)n(C)c2cc(CC)n(CC(=O)c3ccccc3)c(=O)c12 Show InChI InChI=1S/C28H34N4O5/c1-4-20-15-22-25(28(37)32(20)16-23(34)18-9-7-6-8-10-18)21(5-2)26(30(22)3)27(36)29-19-11-13-31(14-12-19)24(35)17-33/h6-10,15,19,33H,4-5,11-14,16-17H2,1-3H3,(H,29,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	95	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...				Bioorg Med Chem 20: 5507-17 (2012) Article DOI: 10.1016/j.bmc.2012.07.034 BindingDB Entry DOI: 10.7270/Q2ZS2XP4
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50401331 (CHEMBL2205231) Show SMILES COc1c(C(=O)NC2CCN(CC2)C(=O)CO)n(C)c2c3CCCCc3n(CC(=O)c3ccccc3)c(=O)c12 Show InChI InChI=1S/C29H34N4O6/c1-31-25-20-10-6-7-11-21(20)33(16-22(35)18-8-4-3-5-9-18)29(38)24(25)27(39-2)26(31)28(37)30-19-12-14-32(15-13-19)23(36)17-34/h3-5,8-9,19,34H,6-7,10-17H2,1-2H3,(H,30,37)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	96	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant mouse Shh-N expressed in mouse NIH3T3/Gli-luc cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase re...				Bioorg Med Chem 20: 5507-17 (2012) Article DOI: 10.1016/j.bmc.2012.07.034 BindingDB Entry DOI: 10.7270/Q2ZS2XP4
					More data for this Ligand-Target Pair