Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 428.6 BDBM50235606

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   

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
Nuclear receptor ROR-gamma (Mus musculus)	BDBM50235606 (CHEMBL4067157) Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](N(CCc3ccccc3)C2=S)C(C)(C)C)CN1 |r,t:3| Show InChI InChI=1S/C25H40N4S/c1-5-11-23-26-18-21(27-23)14-9-10-16-28-19-22(25(2,3)4)29(24(28)30)17-15-20-12-7-6-8-13-20/h6-8,12-13,21-22H,5,9-11,14-19H2,1-4H3,(H,26,27)/t21-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.18E+4	n/a	n/a	n/a	n/a	n/a	n/a
Torrey Pines Institute for Molecular Studies Curated by ChEMBL					Assay Description Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 27: 1608-1610 (2017) Article DOI: 10.1016/j.bmcl.2017.02.014 BindingDB Entry DOI: 10.7270/Q29W0HRF
					More data for this Ligand-Target Pair
Nuclear receptor ROR-beta (Rattus norvegicus)	BDBM50235606 (CHEMBL4067157) Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](N(CCc3ccccc3)C2=S)C(C)(C)C)CN1 |r,t:3| Show InChI InChI=1S/C25H40N4S/c1-5-11-23-26-18-21(27-23)14-9-10-16-28-19-22(25(2,3)4)29(24(28)30)17-15-20-12-7-6-8-13-20/h6-8,12-13,21-22H,5,9-11,14-19H2,1-4H3,(H,26,27)/t21-,22-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.23E+4	n/a	n/a	n/a	n/a	n/a	n/a
Torrey Pines Institute for Molecular Studies Curated by ChEMBL					Assay Description Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 as radioligand in rat posterior cortex				Bioorg Med Chem Lett 27: 1608-1610 (2017) Article DOI: 10.1016/j.bmcl.2017.02.014 BindingDB Entry DOI: 10.7270/Q29W0HRF
					More data for this Ligand-Target Pair
Nuclear receptor ROR-alpha (Homo sapiens (Human))	BDBM50235606 (CHEMBL4067157) Show SMILES CCCC1=N[C@@H](CCCCN2C[C@H](N(CCc3ccccc3)C2=S)C(C)(C)C)CN1 |r,t:3| Show InChI InChI=1S/C25H40N4S/c1-5-11-23-26-18-21(27-23)14-9-10-16-28-19-22(25(2,3)4)29(24(28)30)17-15-20-12-7-6-8-13-20/h6-8,12-13,21-22H,5,9-11,14-19H2,1-4H3,(H,26,27)/t21-,22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.01E+4	n/a	n/a	n/a	n/a	n/a	n/a
Torrey Pines Institute for Molecular Studies Curated by ChEMBL					Assay Description Antagonist activity at human Gal4-fused DBD RORalpha LBD (Pro-211-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay				Bioorg Med Chem Lett 27: 1608-1610 (2017) Article DOI: 10.1016/j.bmcl.2017.02.014 BindingDB Entry DOI: 10.7270/Q29W0HRF
					More data for this Ligand-Target Pair