BDBM50517586 CHEMBL4562603

SMILES: COc1ccc2[C@@H](N(CCc2n1)C(C)=O)C(=O)Nc1ccc(OCc2ccccc2OC)cc1

InChI Key: InChIKey=RNCVXSNHCXEILI-RUZDIDTESA-N

Data: 1 IC50  2 EC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50517586   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Nuclear receptor ROR-gamma (RORC) (Homo sapiens (Human))	BDBM50517586 (CHEMBL4562603) Show SMILES COc1ccc2[C@@H](N(CCc2n1)C(C)=O)C(=O)Nc1ccc(OCc2ccccc2OC)cc1 |r| Show InChI InChI=1S/C26H27N3O5/c1-17(30)29-15-14-22-21(12-13-24(28-22)33-3)25(29)26(31)27-19-8-10-20(11-9-19)34-16-18-6-4-5-7-23(18)32-2/h4-13,25H,14-16H2,1-3H3,(H,27,31)/t25-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	8.10E+3	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Agonist activity at RORgammaT (unknown origin) expressed in human Jurkat cells co-expressing human IL-17 ROR response element by luciferase reporter ...				J Med Chem 62: 1167-1179 (2019) Article DOI: 10.1021/acs.jmedchem.8b01181
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (RORC) (Homo sapiens (Human))	BDBM50517586 (CHEMBL4562603) Show SMILES COc1ccc2[C@@H](N(CCc2n1)C(C)=O)C(=O)Nc1ccc(OCc2ccccc2OC)cc1 |r| Show InChI InChI=1S/C26H27N3O5/c1-17(30)29-15-14-22-21(12-13-24(28-22)33-3)25(29)26(31)27-19-8-10-20(11-9-19)34-16-18-6-4-5-7-23(18)32-2/h4-13,25H,14-16H2,1-3H3,(H,27,31)/t25-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	53	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Agonist activity at His-tagged human RORgammaT assessed as induction of biotinylated SRC-1 peptide recruitment after 1 hr by TR-FRET assay				J Med Chem 62: 1167-1179 (2019) Article DOI: 10.1021/acs.jmedchem.8b01181
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (RORC) (Homo sapiens (Human))	BDBM50517586 (CHEMBL4562603) Show SMILES COc1ccc2[C@@H](N(CCc2n1)C(C)=O)C(=O)Nc1ccc(OCc2ccccc2OC)cc1 |r| Show InChI InChI=1S/C26H27N3O5/c1-17(30)29-15-14-22-21(12-13-24(28-22)33-3)25(29)26(31)27-19-8-10-20(11-9-19)34-16-18-6-4-5-7-23(18)32-2/h4-13,25H,14-16H2,1-3H3,(H,27,31)/t25-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Takeda Pharmaceutical Company Limited Curated by ChEMBL					Assay Description Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethyl...				J Med Chem 62: 1167-1179 (2019) Article DOI: 10.1021/acs.jmedchem.8b01181
					More data for this Ligand-Target Pair				3D Structure (crystal)