Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50042135   

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))	BDBM50421186 (CHEMBL2086800) Show SMILES COc1c(C(=O)NCCN2CCCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21 Show InChI InChI=1S/C28H30N4O4/c1-30-24-20-12-6-7-13-21(20)32(18-22(33)19-10-4-3-5-11-19)28(35)23(24)26(36-2)25(30)27(34)29-14-17-31-15-8-9-16-31/h3-7,10-13H,8-9,14-18H2,1-2H3,(H,29,34)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90	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 expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...				Bioorg Med Chem 20: 5496-506 (2012) Article DOI: 10.1016/j.bmc.2012.07.039 BindingDB Entry DOI: 10.7270/Q2N017TJ
					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 expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...				Bioorg Med Chem 20: 5496-506 (2012) Article DOI: 10.1016/j.bmc.2012.07.039 BindingDB Entry DOI: 10.7270/Q2N017TJ
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50421184 (CHEMBL2086798) Show SMILES COc1c(sc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21)C(=O)NCCN1CCCC1 Show InChI InChI=1S/C27H27N3O4S/c1-34-23-22-24(35-25(23)26(32)28-13-16-29-14-7-8-15-29)19-11-5-6-12-20(19)30(27(22)33)17-21(31)18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-17H2,1H3,(H,28,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.10	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 expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...				Bioorg Med Chem 20: 5496-506 (2012) Article DOI: 10.1016/j.bmc.2012.07.039 BindingDB Entry DOI: 10.7270/Q2N017TJ
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50421190 (CHEMBL2086805) Show SMILES COc1c(C(=O)NC2CCN(CCO)CC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21 Show InChI InChI=1S/C29H32N4O5/c1-31-25-21-10-6-7-11-22(21)33(18-23(35)19-8-4-3-5-9-19)29(37)24(25)27(38-2)26(31)28(36)30-20-12-14-32(15-13-20)16-17-34/h3-11,20,34H,12-18H2,1-2H3,(H,30,36)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.60	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 expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...				Bioorg Med Chem 20: 5496-506 (2012) Article DOI: 10.1016/j.bmc.2012.07.039 BindingDB Entry DOI: 10.7270/Q2N017TJ
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50421187 (CHEMBL2086801) Show SMILES CCOc1c(C(=O)NCCN2CCCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21 Show InChI InChI=1S/C29H32N4O4/c1-3-37-27-24-25(31(2)26(27)28(35)30-15-18-32-16-9-10-17-32)21-13-7-8-14-22(21)33(29(24)36)19-23(34)20-11-5-4-6-12-20/h4-8,11-14H,3,9-10,15-19H2,1-2H3,(H,30,35)	PDB UniProtKB/SwissProt 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
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...				Bioorg Med Chem 20: 5496-506 (2012) Article DOI: 10.1016/j.bmc.2012.07.039 BindingDB Entry DOI: 10.7270/Q2N017TJ
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50421193 (CHEMBL2086802) Show SMILES COc1c(C(=O)NCCN2CCCCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21 Show InChI InChI=1S/C29H32N4O4/c1-31-25-21-13-7-8-14-22(21)33(19-23(34)20-11-5-3-6-12-20)29(36)24(25)27(37-2)26(31)28(35)30-15-18-32-16-9-4-10-17-32/h3,5-8,11-14H,4,9-10,15-19H2,1-2H3,(H,30,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.60	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 expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...				Bioorg Med Chem 20: 5496-506 (2012) Article DOI: 10.1016/j.bmc.2012.07.039 BindingDB Entry DOI: 10.7270/Q2N017TJ
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50421189 (CHEMBL2086804) Show SMILES COc1c(C(=O)NC2CCNCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21 Show InChI InChI=1S/C27H28N4O4/c1-30-23-19-10-6-7-11-20(19)31(16-21(32)17-8-4-3-5-9-17)27(34)22(23)25(35-2)24(30)26(33)29-18-12-14-28-15-13-18/h3-11,18,28H,12-16H2,1-2H3,(H,29,33)	PDB UniProtKB/SwissProt 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
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...				Bioorg Med Chem 20: 5496-506 (2012) Article DOI: 10.1016/j.bmc.2012.07.039 BindingDB Entry DOI: 10.7270/Q2N017TJ
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50421188 (CHEMBL2086803) Show SMILES COc1c(C(=O)NCCN2CCOCC2)n(C)c2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21 Show InChI InChI=1S/C28H30N4O5/c1-30-24-20-10-6-7-11-21(20)32(18-22(33)19-8-4-3-5-9-19)28(35)23(24)26(36-2)25(30)27(34)29-12-13-31-14-16-37-17-15-31/h3-11H,12-18H2,1-2H3,(H,29,34)	PDB UniProtKB/SwissProt 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
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...				Bioorg Med Chem 20: 5496-506 (2012) Article DOI: 10.1016/j.bmc.2012.07.039 BindingDB Entry DOI: 10.7270/Q2N017TJ
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50421191 (CHEMBL2086402) Show SMILES CCC(=O)Cn1c2ccccc2c2n(C)c(C(=O)NC3CCN(CCO)CC3)c(OC)c2c1=O Show InChI InChI=1S/C25H32N4O5/c1-4-17(31)15-29-19-8-6-5-7-18(19)21-20(25(29)33)23(34-3)22(27(21)2)24(32)26-16-9-11-28(12-10-16)13-14-30/h5-8,16,30H,4,9-15H2,1-3H3,(H,26,32)	PDB UniProtKB/SwissProt 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
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Inhibition of recombinant mouse Shh expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...				Bioorg Med Chem 20: 5496-506 (2012) Article DOI: 10.1016/j.bmc.2012.07.039 BindingDB Entry DOI: 10.7270/Q2N017TJ
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50421192 (CHEMBL2087240) Show SMILES COc1c(C(=O)NC2CCN(CCO)CC2)n(C)c2c1c(=O)n(CCc1ccccc1)c1ccccc21 Show InChI InChI=1S/C29H34N4O4/c1-31-25-22-10-6-7-11-23(22)33(17-12-20-8-4-3-5-9-20)29(36)24(25)27(37-2)26(31)28(35)30-21-13-15-32(16-14-21)18-19-34/h3-11,21,34H,12-19H2,1-2H3,(H,30,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	150	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 expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...				Bioorg Med Chem 20: 5496-506 (2012) Article DOI: 10.1016/j.bmc.2012.07.039 BindingDB Entry DOI: 10.7270/Q2N017TJ
					More data for this Ligand-Target Pair
Sonic hedgehog protein (Mus musculus (Mouse))	BDBM50421185 (CHEMBL2086799) Show SMILES COc1c(oc2c1c(=O)n(CC(=O)c1ccccc1)c1ccccc21)C(=O)NCCN1CCCC1 Show InChI InChI=1S/C27H27N3O5/c1-34-24-22-23(35-25(24)26(32)28-13-16-29-14-7-8-15-29)19-11-5-6-12-20(19)30(27(22)33)17-21(31)18-9-3-2-4-10-18/h2-6,9-12H,7-8,13-17H2,1H3,(H,28,32)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+3	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 expressed in human NIH/3T3 cells assessed as inhibition of Gli1 expression after 48 hrs by luciferase reporter ge...				Bioorg Med Chem 20: 5496-506 (2012) Article DOI: 10.1016/j.bmc.2012.07.039 BindingDB Entry DOI: 10.7270/Q2N017TJ
					More data for this Ligand-Target Pair