BDBM50105933 CHEMBL3598051

SMILES: CC(C)n1nc(NC(C)=O)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(c1)N1CC2CC2C1

InChI Key: InChIKey=JGJWPIOGJPAGQE-UHFFFAOYSA-N

Data: 1 IC50  4 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 5 hits for monomerid = 50105933   

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))	BDBM50105933 (CHEMBL3598051) Show SMILES CC(C)n1nc(NC(C)=O)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(c1)N1CC2CC2C1 Show InChI InChI=1S/C27H29ClFN5O2/c1-15(2)34-23(12-25(31-34)30-16(3)35)17-8-9-22(24(11-17)33-13-18-10-19(18)14-33)32(4)27(36)26-20(28)6-5-7-21(26)29/h5-9,11-12,15,18-19H,10,13-14H2,1-4H3,(H,30,31,35)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	4.90	n/a	n/a	n/a	n/a	n/a	n/a
Biogen Curated by ChEMBL					Assay Description Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated fo...				Bioorg Med Chem Lett 25: 2985-90 (2015) BindingDB Entry DOI: 10.7270/Q2X3508H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-gamma (RORC) (Homo sapiens (Human))	BDBM50105933 (CHEMBL3598051) Show SMILES CC(C)n1nc(NC(C)=O)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(c1)N1CC2CC2C1 Show InChI InChI=1S/C27H29ClFN5O2/c1-15(2)34-23(12-25(31-34)30-16(3)35)17-8-9-22(24(11-17)33-13-18-10-19(18)14-33)32(4)27(36)26-20(28)6-5-7-21(26)29/h5-9,11-12,15,18-19H,10,13-14H2,1-4H3,(H,30,31,35)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	n/a	10	n/a	n/a	n/a	n/a
Biogen Curated by ChEMBL					Assay Description Inverse agonist activity at RORgamma (unknown origin) transfected in HEK293T cells after 16 to 20 hrs by GAL4 luciferase reporter gene assay				Bioorg Med Chem Lett 25: 2985-90 (2015) BindingDB Entry DOI: 10.7270/Q2X3508H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nuclear receptor ROR-beta (Homo sapiens (Human))	BDBM50105933 (CHEMBL3598051) Show SMILES CC(C)n1nc(NC(C)=O)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(c1)N1CC2CC2C1 Show InChI InChI=1S/C27H29ClFN5O2/c1-15(2)34-23(12-25(31-34)30-16(3)35)17-8-9-22(24(11-17)33-13-18-10-19(18)14-33)32(4)27(36)26-20(28)6-5-7-21(26)29/h5-9,11-12,15,18-19H,10,13-14H2,1-4H3,(H,30,31,35)	PDB MMDB Reactome pathway UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a
Biogen Curated by ChEMBL					Assay Description Inverse agonist activity at RORbeta (unknown origin)				Bioorg Med Chem Lett 25: 2985-90 (2015) BindingDB Entry DOI: 10.7270/Q2X3508H
					More data for this Ligand-Target Pair
Nuclear receptor ROR-alpha (Homo sapiens (Human))	BDBM50105933 (CHEMBL3598051) Show SMILES CC(C)n1nc(NC(C)=O)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(c1)N1CC2CC2C1 Show InChI InChI=1S/C27H29ClFN5O2/c1-15(2)34-23(12-25(31-34)30-16(3)35)17-8-9-22(24(11-17)33-13-18-10-19(18)14-33)32(4)27(36)26-20(28)6-5-7-21(26)29/h5-9,11-12,15,18-19H,10,13-14H2,1-4H3,(H,30,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a
Biogen Curated by ChEMBL					Assay Description Inverse agonist activity at RORalpha (unknown origin)				Bioorg Med Chem Lett 25: 2985-90 (2015) BindingDB Entry DOI: 10.7270/Q2X3508H
					More data for this Ligand-Target Pair
Nuclear receptor ROR-gamma (Mus musculus)	BDBM50105933 (CHEMBL3598051) Show SMILES CC(C)n1nc(NC(C)=O)cc1-c1ccc(N(C)C(=O)c2c(F)cccc2Cl)c(c1)N1CC2CC2C1 Show InChI InChI=1S/C27H29ClFN5O2/c1-15(2)34-23(12-25(31-34)30-16(3)35)17-8-9-22(24(11-17)33-13-18-10-19(18)14-33)32(4)27(36)26-20(28)6-5-7-21(26)29/h5-9,11-12,15,18-19H,10,13-14H2,1-4H3,(H,30,31,35)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	n/a	n/a	110	n/a	n/a	n/a	n/a
Biogen Curated by ChEMBL					Assay Description Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA				Bioorg Med Chem Lett 25: 2985-90 (2015) BindingDB Entry DOI: 10.7270/Q2X3508H
					More data for this Ligand-Target Pair				3D Structure (crystal)