BDBM427470 US10538497, Example 3

SMILES: CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1cccc2C(O)CCc12

InChI Key: InChIKey=WSIGGURFGMNQNZ-UHFFFAOYSA-N

Data: 3 IC50

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 = 427470   

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
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM427470 (US10538497, Example 3) Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1cccc2C(O)CCc12 Show InChI InChI=1S/C11H12BrFN6O4S2/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-23-18-9)24-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PDB UniChem	PDB US Patent	n/a	n/a	79.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 uM delta aminolevulin...				US Patent US10538497 (2020) BindingDB Entry DOI: 10.7270/Q20V8G59
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM427470 (US10538497, Example 3) Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1cccc2C(O)CCc12 Show InChI InChI=1S/C11H12BrFN6O4S2/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-23-18-9)24-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PDB UniChem	PDB Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Inhibition of human N-terminal GST-tagged IDO1 expressed in Escherichia coli Rosetta(DE3) pLysS using L-tryptophan as substrate measured after 1 hr b...				ACS Med Chem Lett 11: 179-187 (2020) Article DOI: 10.1021/acsmedchemlett.9b00572
					More data for this Ligand-Target Pair				3D Structure (crystal)
Indoleamine 2,3-dioxygenase (Homo sapiens (Human))	BDBM427470 (US10538497, Example 3) Show SMILES CC(C)Oc1ccc(cc1C#N)-c1nc(no1)-c1cccc2C(O)CCc12 Show InChI InChI=1S/C11H12BrFN6O4S2/c12-7-5-6(1-2-8(7)13)16-10(17-20)9-11(19-23-18-9)24-4-3-15-25(14,21)22/h1-2,5,15,20H,3-4H2,(H,16,17)(H2,14,21,22)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PDB UniChem	PDB Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Phenex Pharmaceuticals AG Curated by ChEMBL					Assay Description Inhibition of IDO1 in interferon-gamma-induced human SKOV3 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate measured af...				ACS Med Chem Lett 11: 179-187 (2020) Article DOI: 10.1021/acsmedchemlett.9b00572
					More data for this Ligand-Target Pair				3D Structure (crystal)